2024-05-07 18:16:45,738 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=140/config.tomli as .toml 2024-05-07 18:16:45,743 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=8.07/T=140/config.tomli as .toml file 2024-05-07 18:16:45,743 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=140/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: 140 target_temperature: 140 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=140/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=140/config.tomli out_tempseries_test/a=8.07/T=140/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=8.07/T=140 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 W W: 1.0 2024-05-07 18:16:48,836 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=140/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: 15344.173516308, actual kinetic energy generated: 15344.173833034516 2024-05-07 18:16:50,227 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:17:27,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 140 -18554 15344 -33898 -33898 0.00045717 -0.0007429 0 0 2024-05-07 18:17:27,769 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:17:43,175 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.158641 Performance: 113.285 ns/day 0.212 hours/ns 6.556 steps/s 2024-05-07 18:17:51,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 138.87 -7561.3 15220 -22782 -22782 -0.00086672 -0.00076195 0.0004286 1333.6 2024-05-07 18:18:05,939 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.153556 Performance: 90.995 ns/day 0.264 hours/ns 5.266 steps/s 2024-05-07 18:18:12,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 139.68 -6025.7 15309 -21335 -21335 -0.00046669 -0.00061908 0 1535.8 2024-05-07 18:18:28,068 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.139862 Performance: 86.258 ns/day 0.278 hours/ns 4.992 steps/s 2024-05-07 18:18:33,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 140.22 -5975.4 15368 -21344 -21344 -0.000781 -0.00020954 -0.00046669 1782.9 2024-05-07 18:18:49,300 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.168497 Performance: 84.989 ns/day 0.282 hours/ns 4.918 steps/s 2024-05-07 18:18:56,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 136.9 -6018.2 15005 -21023 -21023 -0.00057146 -0.00057146 -0.00022858 2032 2024-05-07 18:19:12,248 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.168541 Performance: 82.861 ns/day 0.290 hours/ns 4.795 steps/s 2024-05-07 18:19:20,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 139.91 -5642.3 15335 -20977 -20977 -0.00047622 -0.00068575 -0.00026668 2148.5 2024-05-07 18:19:35,113 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.156970 Performance: 81.553 ns/day 0.294 hours/ns 4.720 steps/s 2024-05-07 18:19:47,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 141.7 -5477.7 15531 -21009 -21009 -0.00045717 -0.00055241 -0.00022858 2360.1 2024-05-07 18:20:02,994 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.158882 Performance: 78.037 ns/day 0.308 hours/ns 4.516 steps/s 2024-05-07 18:20:21,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 141.11 -5100.3 15466 -20566 -20566 -0.00053336 -0.00053336 0.00015239 2597.1 2024-05-07 18:20:45,477 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.156990 Performance: 70.009 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-07 18:20:50,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 139.02 -5791.8 15237 -21029 -21029 -0.00055241 -0.00053336 0.00051431 2773.9 2024-05-07 18:21:06,364 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.162372 Performance: 71.224 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 18:21:11,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 140.35 -5593.8 15383 -20976 -20976 -0.00045717 -0.00072385 0.00055241 2970.5 2024-05-07 18:21:27,550 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.162329 Performance: 72.138 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 18:21:32,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 140.29 -5637.4 15376 -21013 -21013 -0.00072385 -0.00060956 -7.6195e-05 3140.6 2024-05-07 18:21:48,508 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.172564 Performance: 72.967 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 18:21:53,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 141.28 -5671.8 15485 -21157 -21157 -0.00048574 -0.00083814 -0.00022858 3330.1 2024-05-07 18:22:08,774 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.156396 Performance: 73.854 ns/day 0.325 hours/ns 4.274 steps/s 2024-05-07 18:22:14,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 139.44 -5599.3 15283 -20882 -20882 -0.00053336 -0.00091434 -0.00019049 3527.2 2024-05-07 18:22:29,540 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.156371 Performance: 74.498 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 18:22:35,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 138.53 -5569 15183 -20752 -20752 -0.00053336 -0.00062384 -0.00040955 3744.4 2024-05-07 18:22:50,595 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.143643 Performance: 74.992 ns/day 0.320 hours/ns 4.340 steps/s 2024-05-07 18:22:56,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 141.9 -5198.1 15552 -20750 -20750 -0.00064766 -7.6195e-05 -0.00022858 3939.6 2024-05-07 18:23:12,565 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.153204 Performance: 75.225 ns/day 0.319 hours/ns 4.353 steps/s 2024-05-07 18:23:18,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 141.38 -5249.7 15496 -20745 -20745 -0.00049527 -0.0007048 -0.00024763 4177.1 2024-05-07 18:23:34,801 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.155412 Performance: 75.376 ns/day 0.318 hours/ns 4.362 steps/s 2024-05-07 18:23:40,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 139.26 -5108.1 15263 -20371 -20371 -0.0007048 -0.00077623 -0.00037145 4382.8 2024-05-07 18:23:55,978 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.161550 Performance: 75.715 ns/day 0.317 hours/ns 4.382 steps/s 2024-05-07 18:24:00,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 140.44 -5261.8 15393 -20655 -20655 -0.000781 -0.00062861 0.00010477 4577.7 2024-05-07 18:24:16,854 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.169065 Performance: 76.075 ns/day 0.315 hours/ns 4.403 steps/s 2024-05-07 18:24:22,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 140.95 -5107.6 15448 -20556 -20556 -0.00083814 -0.00053336 -0.00047622 4718.9 2024-05-07 18:24:38,493 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.168618 Performance: 76.265 ns/day 0.315 hours/ns 4.414 steps/s 2024-05-07 18:24:43,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 141.93 -4864.7 15556 -20421 -20421 -0.00059051 -0.00069052 0.00057146 4922.2 2024-05-07 18:24:59,002 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.174055 Performance: 76.628 ns/day 0.313 hours/ns 4.435 steps/s 2024-05-07 18:25:03,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 139.01 -5151.9 15236 -20388 -20388 -0.00080005 -0.00049527 0.00071433 5066.2 2024-05-07 18:25:19,072 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.157761 Performance: 77.032 ns/day 0.312 hours/ns 4.458 steps/s 2024-05-07 18:25:26,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 141.63 -4903.3 15523 -20426 -20426 -0.00038097 -0.00083814 0.00011429 5269.8 2024-05-07 18:25:41,401 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.160790 Performance: 77.048 ns/day 0.311 hours/ns 4.459 steps/s 2024-05-07 18:25:46,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 141.24 -5131.9 15480 -20612 -20612 -0.00049527 -0.00062861 0.00030478 5424.6 2024-05-07 18:26:02,214 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.149027 Performance: 77.290 ns/day 0.311 hours/ns 4.473 steps/s 2024-05-07 18:26:21,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 140.37 -4928 15384 -20312 -20312 -0.00087624 -0.00068575 -0.00053336 5655.7 2024-05-07 18:26:36,915 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.158290 Performance: 75.552 ns/day 0.318 hours/ns 4.372 steps/s 2024-05-07 18:26:53,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 140.02 -5183.6 15346 -20530 -20530 -0.00076195 -0.00064766 3.8097e-05 5819.5 2024-05-07 18:27:08,510 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.137315 Performance: 74.417 ns/day 0.323 hours/ns 4.307 steps/s 2024-05-07 18:27:15,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 141.09 -4840.5 15464 -20304 -20304 -0.00091434 -0.00076195 -7.6195e-05 6020.7 2024-05-07 18:27:34,074 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.165127 Performance: 74.130 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-07 18:27:39,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 140.37 -4867.6 15385 -20253 -20253 -0.00052384 -0.00049527 0.00015239 6208.3 2024-05-07 18:27:55,013 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.163955 Performance: 74.410 ns/day 0.323 hours/ns 4.306 steps/s 2024-05-07 18:28:01,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 139.52 -5159.6 15292 -20451 -20451 -0.00049527 -0.00060956 0.00064766 6390.5 2024-05-07 18:28:17,308 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.161332 Performance: 74.516 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 18:28:22,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 141.09 -4955.6 15464 -20420 -20420 -0.00051431 -0.00087624 -5.7146e-05 6641.3 2024-05-07 18:28:38,335 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.162504 Performance: 74.757 ns/day 0.321 hours/ns 4.326 steps/s 2024-05-07 18:28:44,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 140.13 -5279.2 15359 -20638 -20638 -0.00047622 -0.00049527 -0.00062861 6830 2024-05-07 18:28:58,994 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.138419 Performance: 75.022 ns/day 0.320 hours/ns 4.342 steps/s 2024-05-07 18:29:04,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 140.81 -4713.4 15432 -20146 -20146 -0.0010858 -0.00047622 0.00064766 7039.8 2024-05-07 18:29:20,245 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.134997 Performance: 75.210 ns/day 0.319 hours/ns 4.352 steps/s 2024-05-07 18:29:25,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 139.37 -5034.9 15276 -20311 -20311 -0.00087624 -0.00060956 0.00055241 7181.8 2024-05-07 18:29:42,403 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.138005 Performance: 75.294 ns/day 0.319 hours/ns 4.357 steps/s 2024-05-07 18:29:50,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 138.47 -5271.6 15176 -20448 -20448 -0.00048574 -0.00058099 0.00038097 7306.6 2024-05-07 18:30:06,510 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.141191 Performance: 75.179 ns/day 0.319 hours/ns 4.351 steps/s 2024-05-07 18:30:18,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 142.11 -4487.6 15576 -20063 -20063 -0.00080005 -0.00067623 0.00038097 7520.8 2024-05-07 18:30:33,460 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.144770 Performance: 74.799 ns/day 0.321 hours/ns 4.329 steps/s 2024-05-07 18:30:49,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 138.55 -5221.5 15185 -20407 -20407 -0.0007429 -0.00013334 0.00045717 7697.3 2024-05-07 18:31:11,943 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.162222 Performance: 73.403 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 18:31:18,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 140.73 -4805.6 15424 -20230 -20230 -0.00080957 -0.00076195 0.00043812 7911.3 2024-05-07 18:31:34,124 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.157419 Performance: 73.521 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 18:31:40,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 139.23 -5020.6 15260 -20281 -20281 -0.00037145 -0.00041907 0.00051431 8051.1 2024-05-07 18:31:54,966 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.147775 Performance: 73.747 ns/day 0.325 hours/ns 4.268 steps/s 2024-05-07 18:31:59,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 139.64 -5141.2 15305 -20446 -20446 -0.00067147 -0.00059051 0.00053336 8274.5 2024-05-07 18:32:16,566 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.157277 Performance: 73.899 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 18:32:31,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 138.6 -5163 15190 -20353 -20353 -0.00026668 -0.00085719 0.00083814 8479.9 2024-05-07 18:32:47,119 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.165159 Performance: 73.323 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 18:32:54,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 142.45 -4710.5 15613 -20324 -20324 -0.00015239 -0.0004905 -0.00045717 8661.2 2024-05-07 18:33:09,940 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.167553 Performance: 73.381 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 18:33:15,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 139.39 -5058.8 15278 -20337 -20337 -0.00060956 -0.00045717 7.6195e-05 8828.5 2024-05-07 18:33:31,030 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.157483 Performance: 73.568 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 18:33:36,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 137.06 -5439.4 15022 -20462 -20462 -0.00081909 -0.00045717 -0.00028573 8990.6 2024-05-07 18:33:51,772 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.149452 Performance: 73.773 ns/day 0.325 hours/ns 4.269 steps/s 2024-05-07 18:34:01,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 140.33 -4925.8 15381 -20306 -20306 -0.00034288 -0.00060956 0.00060956 9193.1 2024-05-07 18:34:16,363 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.146154 Performance: 73.688 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 18:34:22,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 141.46 -4911.8 15504 -20416 -20416 -0.00060956 -0.00057146 0.00022858 9314.8 2024-05-07 18:34:37,945 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.157809 Performance: 73.822 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-07 18:35:03,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 138.87 -4945.1 15220 -20165 -20165 -0.00057146 -0.00073337 -0.00028573 9549.7 2024-05-07 18:35:19,450 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.144687 Performance: 72.575 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-07 18:35:26,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 141.51 -4903.9 15510 -20414 -20414 -0.00064766 -0.0007048 0.00034288 9718.9 2024-05-07 18:35:41,928 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.161185 Performance: 72.663 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-07 18:35:52,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 140.58 -4990.4 15407 -20398 -20398 -0.00022858 -0.00041907 0.00040002 9915.5 2024-05-07 18:36:08,271 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.159319 Performance: 72.497 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 18:36:13,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 141.25 -5003.7 15482 -20485 -20485 -0.00049527 -0.0007048 0.00057146 10043 2024-05-07 18:36:29,170 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.161624 Performance: 72.684 ns/day 0.330 hours/ns 4.206 steps/s 2024-05-07 18:36:34,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 140.36 -5037.2 15384 -20421 -20421 -0.00080005 -0.00068099 0.00036193 10278 2024-05-07 18:36:50,228 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.135155 Performance: 72.854 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 18:36:53,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 142.42 -4522.4 15609 -20132 -20132 -0.00053336 -0.00053336 -0.00032383 10465 2024-05-07 18:37:12,187 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.144768 Performance: 72.962 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 18:37:18,691 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 140.63 -4475.9 15413 -19889 -19889 -0.00043812 -0.00026668 0.00045717 10718 2024-05-07 18:37:34,694 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.155621 Performance: 73.033 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-07 18:37:40,825 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 140.09 -4552.7 15354 -19907 -19907 -0.0007048 -0.00049527 0.00026668 10843 2024-05-07 18:37:56,602 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.148630 Performance: 73.137 ns/day 0.328 hours/ns 4.232 steps/s 2024-05-07 18:38:13,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 140.3 -4514.6 15377 -19892 -19892 -0.00060956 -0.00060956 0.00026668 11023 2024-05-07 18:38:28,538 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.140795 Performance: 72.655 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-07 18:38:33,668 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 138.89 -5111.8 15223 -20334 -20334 -0.00068575 -0.00047622 0.00038097 11167 2024-05-07 18:38:50,277 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.143502 Performance: 72.771 ns/day 0.330 hours/ns 4.211 steps/s 2024-05-07 18:39:14,552 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 137.33 -4795.8 15051 -19847 -19847 -0.00080005 -0.00051431 0.00046669 11340 2024-05-07 18:39:30,263 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.155615 Performance: 71.877 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 18:39:39,671 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 139.51 -4727.6 15290 -20018 -20018 -0.00054289 -0.00068575 0.00060956 11501 2024-05-07 18:39:55,083 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.165370 Performance: 71.836 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 18:40:01,746 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 138.54 -4888.5 15184 -20073 -20073 -0.00043812 -0.00053336 0.00057146 11677 2024-05-07 18:40:17,662 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.162153 Performance: 71.913 ns/day 0.334 hours/ns 4.162 steps/s 2024-05-07 18:40:24,491 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 139.48 -4830 15287 -20117 -20117 -0.0007429 -0.00054289 -0.00060956 11863 2024-05-07 18:40:40,215 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.162167 Performance: 71.989 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 18:40:46,594 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 140.69 -4734.2 15420 -20154 -20154 -0.00057146 -0.00095243 0.00028573 12033 2024-05-07 18:41:02,540 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.173195 Performance: 72.075 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 18:41:11,170 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 139.7 -4888.9 15311 -20200 -20200 -0.00071433 -0.00084767 0.00050479 12203 2024-05-07 18:41:26,963 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.166704 Performance: 72.052 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 18:41:34,696 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 139.83 -4485 15325 -19810 -19810 -0.00068575 -0.00030478 0 12422 2024-05-07 18:41:50,426 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.156459 Performance: 72.078 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 18:41:57,159 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 138.83 -4798 15216 -20014 -20014 -0.000781 -0.00072385 0.00062861 12609 2024-05-07 18:42:12,660 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.156823 Performance: 72.162 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 18:42:19,513 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 140.92 -4842.2 15445 -20287 -20287 -0.00032383 -0.00076195 -0.00030478 12759 2024-05-07 18:42:37,285 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.150876 Performance: 72.130 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 18:42:57,251 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 139.06 -4911.3 15241 -20152 -20152 -0.00099053 -0.00091434 -0.00060956 12944 2024-05-07 18:43:14,970 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.154495 Performance: 71.490 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 18:43:36,555 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 138.99 -4915.6 15233 -20149 -20149 -0.00068575 -0.00036193 -9.5243e-05 13122 2024-05-07 18:43:52,141 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.157600 Performance: 70.903 ns/day 0.338 hours/ns 4.103 steps/s 2024-05-07 18:43:58,909 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 140.28 -4756.8 15375 -20132 -20132 -0.0004286 -0.00034288 0.00053336 13307 2024-05-07 18:44:14,736 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.158484 Performance: 70.982 ns/day 0.338 hours/ns 4.108 steps/s 2024-05-07 18:44:19,798 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 140.81 -4743 15433 -20176 -20176 -0.00030478 -0.00047146 0.00047622 13469 2024-05-07 18:44:35,430 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.151853 Performance: 71.141 ns/day 0.337 hours/ns 4.117 steps/s 2024-05-07 18:44:42,556 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 139.91 -4578.2 15335 -19913 -19913 -0.00084767 -0.00072385 -0.00029525 13686 2024-05-07 18:44:57,308 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.141452 Performance: 71.245 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 18:45:03,149 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 139.51 -4897.9 15291 -20188 -20188 -0.00034288 -0.00060956 0.00057146 13822 2024-05-07 18:45:19,196 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.155116 Performance: 71.346 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 18:45:25,323 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 140.52 -4744.6 15401 -20145 -20145 -0.00045717 -0.00080005 0.00025716 14005 2024-05-07 18:45:41,379 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.153921 Performance: 71.432 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-07 18:45:46,803 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 138.68 -4950.8 15199 -20150 -20150 -0.00091434 -0.00055241 0.00033335 14206 2024-05-07 18:46:03,188 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.147999 Performance: 71.531 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-07 18:46:12,212 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 140.39 -4770.4 15387 -20157 -20157 -0.00045717 -0.0001762 0.00038097 14372 2024-05-07 18:46:28,266 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.146727 Performance: 71.493 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 18:46:36,067 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 140.78 -4693.6 15430 -20123 -20123 -0.00091434 -0.0007048 -0.00027621 14560 2024-05-07 18:46:51,436 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.142599 Performance: 71.534 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-07 18:46:58,067 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 140.71 -4793.9 15422 -20216 -20216 -0.0010524 -0.00047622 0.00032383 14726 2024-05-07 18:47:14,464 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.145375 Performance: 71.579 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-07 18:47:40,148 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 140.46 -4764.4 15394 -20159 -20159 -0.00059051 -0.00057146 0.0007429 14913 2024-05-07 18:47:55,815 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.147509 Performance: 70.905 ns/day 0.338 hours/ns 4.103 steps/s 2024-05-07 18:48:07,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 140.79 -4760.1 15431 -20191 -20191 -0.00041907 -0.00080005 -0.00015239 15081 2024-05-07 18:48:23,146 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.154444 Performance: 70.792 ns/day 0.339 hours/ns 4.097 steps/s 2024-05-07 18:48:29,459 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 139.38 -4976 15276 -20252 -20252 -0.00061908 -0.00045717 0.0006048 15245 2024-05-07 18:48:45,240 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.152714 Performance: 70.879 ns/day 0.339 hours/ns 4.102 steps/s 2024-05-07 18:48:53,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 141.75 -4767.5 15536 -20304 -20304 -0.00061908 -0.00068575 0.00019049 15415 2024-05-07 18:49:09,551 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.153394 Performance: 70.882 ns/day 0.339 hours/ns 4.102 steps/s 2024-05-07 18:49:17,428 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 139.98 -4911.3 15342 -20253 -20253 -0.00068575 -0.0007048 0.00051431 15612 2024-05-07 18:49:32,977 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.156055 Performance: 70.917 ns/day 0.338 hours/ns 4.104 steps/s 2024-05-07 18:49:41,046 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 139.74 -5080.4 15316 -20396 -20396 -0.00063813 -0.00011429 0.00026192 15810 2024-05-07 18:49:56,287 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.171875 Performance: 70.955 ns/day 0.338 hours/ns 4.106 steps/s 2024-05-07 18:50:05,381 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 139.77 -5068.6 15318 -20387 -20387 -0.00068575 -0.00076195 0.00059051 15960 2024-05-07 18:50:20,455 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.151597 Performance: 70.962 ns/day 0.338 hours/ns 4.107 steps/s 2024-05-07 18:50:36,465 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 140.9 -4712.6 15443 -20156 -20156 -0.00068575 -0.000781 0.0003905 16171 2024-05-07 18:50:52,164 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.153323 Performance: 70.701 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-07 18:50:58,761 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 140.17 -4647.2 15363 -20010 -20010 -0.00080005 -0.000781 0.00045717 16361 2024-05-07 18:51:14,967 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.155192 Performance: 70.758 ns/day 0.339 hours/ns 4.095 steps/s 2024-05-07 18:51:20,178 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 137.77 -4982.1 15100 -20082 -20082 -0.00080005 -0.00079052 0.00072385 16558 2024-05-07 18:51:40,758 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.154557 Performance: 70.711 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-07 18:52:06,763 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 138.09 -4895.1 15135 -20030 -20030 -0.00087624 -0.00083814 0.00034288 16736 2024-05-07 18:52:21,745 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.162225 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-07 18:52:28,441 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 138.89 -4716.7 15222 -19939 -19939 -0.00049527 -0.00072385 0.00045717 16883 2024-05-07 18:52:43,949 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.145996 Performance: 70.233 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-07 18:52:51,882 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 141.39 -4743.5 15496 -20240 -20240 -0.00055241 -0.00088576 0.00045717 17057 2024-05-07 18:53:07,758 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.152910 Performance: 70.259 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:53:16,267 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 141 -4669.3 15454 -20123 -20123 -0.00064766 -0.00041907 0.00057146 17267 2024-05-07 18:53:31,459 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.156702 Performance: 70.288 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-07 18:53:41,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 140.62 -4653.1 15412 -20065 -20065 -0.00087624 -0.00041907 0.00019049 17455 2024-05-07 18:53:57,052 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.154310 Performance: 70.256 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:54:05,394 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 139.41 -4817.1 15280 -20097 -20097 -0.00057146 -0.00051431 -0.00022858 17635 2024-05-07 18:54:21,294 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.153541 Performance: 70.267 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:54:29,471 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 141.86 -4408.5 15548 -19957 -19957 -0.00083814 -0.00026668 0.00020954 17808 2024-05-07 18:54:45,552 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.157580 Performance: 70.277 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-07 18:54:54,801 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 141.15 -4679.3 15471 -20150 -20150 -0.00031907 -0.00018096 0.00053336 17960 2024-05-07 18:55:10,221 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.155132 Performance: 70.275 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-07 18:55:17,958 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 141.3 -4449 15487 -19936 -19936 -0.00072385 -0.00068575 0.00038097 18200 2024-05-07 18:55:33,817 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.153443 Performance: 70.305 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-07 18:56:05,433 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 139.94 -4845.5 15337 -20183 -20183 -0.0006667 -0.00045717 0.00045717 18370 2024-05-07 18:56:21,332 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.143204 Performance: 69.614 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:56:37,818 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 139.33 -5048.2 15270 -20319 -20319 -0.0007429 -0.00060956 0.00045717 18542 2024-05-07 18:56:52,997 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.159458 Performance: 69.413 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 18:57:04,583 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 140.76 -4922.4 15427 -20350 -20350 -0.00064766 -0.0006667 0.00015239 18726 2024-05-07 18:57:19,928 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.154681 Performance: 69.354 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-07 18:57:27,396 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 141.48 -4651.2 15506 -20157 -20157 -0.00068575 -0.00051431 0.00059051 18944 2024-05-07 18:57:42,882 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.160883 Performance: 69.410 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 18:57:58,163 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 139.69 -5126.5 15310 -20436 -20436 -0.00092386 -0.00059051 0.00058099 19142 2024-05-07 18:58:14,050 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.136999 Performance: 69.232 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 18:58:27,824 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 141.32 -4784.7 15489 -20273 -20273 -0.00045717 -0.00076195 0.00072385 19327 2024-05-07 18:58:44,406 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.150854 Performance: 69.081 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 18:58:54,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 139.73 -4855.2 15314 -20169 -20169 -0.00038097 -0.00083814 0.00053336 19515 2024-05-07 18:59:10,414 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.152318 Performance: 69.054 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 18:59:16,444 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 139.32 -4972.8 15270 -20243 -20243 -0.00053336 -0.00087624 0.00024763 19656 2024-05-07 18:59:33,197 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.157603 Performance: 69.115 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-07 18:59:41,489 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 139.51 -4725.6 15291 -20016 -20016 -0.0007429 -0.00057146 0.00026668 19842 2024-05-07 18:59:57,320 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.159929 Performance: 69.139 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:00:27,936 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 140.6 -4439.3 15410 -19849 -19849 -0.00020954 -0.00083814 -3.8097e-05 20029 2024-05-07 19:00:55,084 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.155889 Performance: 68.270 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-07 19:01:05,863 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 139.97 -4250 15340 -19590 -19590 -0.00055241 -0.00057146 3.8097e-05 20210 2024-05-07 19:01:20,941 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.152471 Performance: 68.256 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 19:01:30,619 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 141.14 -4571.9 15469 -20041 -20041 -0.00060956 -0.00060956 0.00053336 20308 2024-05-07 19:01:46,748 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.140923 Performance: 68.243 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 19:01:59,749 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 140.36 -4455.2 15383 -19839 -19839 -0.00022858 -0.0007048 0.00036193 20497 2024-05-07 19:02:15,266 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.155429 Performance: 68.162 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 19:02:29,132 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 139.98 -4608.3 15342 -19950 -19950 -0.00060003 -0.00040002 -0.00027621 20668 2024-05-07 19:02:44,957 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.151235 Performance: 68.053 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-07 19:02:52,335 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 139.34 -5025.4 15272 -20298 -20298 -0.00076195 -0.00049527 -0.00041907 20796 2024-05-07 19:03:08,408 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.157693 Performance: 68.101 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 19:03:17,714 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 141.8 -4517.8 15542 -20060 -20060 -0.00068575 -0.0010096 0.0007048 20980 2024-05-07 19:03:33,667 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.139803 Performance: 68.104 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 19:03:54,427 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 139.16 -4818.3 15253 -20071 -20071 -0.00080005 -0.00081909 0.0007048 21159 2024-05-07 19:04:09,218 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.146310 Performance: 67.857 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 19:04:47,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 140.1 -4824.3 15355 -20179 -20179 -0.00087624 -0.00045717 0.00060956 21321 2024-05-07 19:05:03,388 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.151823 Performance: 67.175 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 19:05:12,598 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 139.8 -4932.8 15322 -20255 -20255 -0.00028573 -0.00058099 0.00067623 21504 2024-05-07 19:05:28,117 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.161040 Performance: 67.198 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-07 19:05:36,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 142.48 -4678.4 15616 -20294 -20294 -0.00080005 -0.00049527 0.00043336 21673 2024-05-07 19:05:51,959 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.158987 Performance: 67.241 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-07 19:05:59,001 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 140.77 -4763.7 15429 -20192 -20192 -0.00076195 -0.00064766 -0.00030478 21832 2024-05-07 19:06:14,447 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.159141 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 19:06:22,248 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 140.85 -4828.7 15438 -20267 -20267 -0.00060956 -0.00032383 0.00024763 21992 2024-05-07 19:06:37,624 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.155003 Performance: 67.372 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 19:06:46,183 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 142.39 -4618.7 15606 -20225 -20225 -0.00076671 -0.00076195 0.00080005 22128 2024-05-07 19:07:01,442 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.156122 Performance: 67.413 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 19:07:15,982 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 138.17 -5243.5 15144 -20387 -20387 -0.00038097 -0.00060956 0.00032383 22323 2024-05-07 19:07:31,494 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.153757 Performance: 67.314 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-07 19:07:40,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 138.44 -5087.2 15173 -20260 -20260 -0.00076195 -0.00023811 0.00060956 22545 2024-05-07 19:07:56,456 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.151242 Performance: 67.330 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-07 19:08:04,826 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 139.38 -5048.5 15276 -20325 -20325 -0.0007429 -0.00043812 6.667e-05 22710 2024-05-07 19:08:21,099 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.158326 Performance: 67.352 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 19:08:47,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 141.15 -4671.7 15471 -20142 -20142 -0.00038097 -0.00067623 -0.00060956 22928 2024-05-07 19:09:03,294 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.164748 Performance: 66.993 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 19:09:33,830 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 140.89 -4945 15442 -20387 -20387 -0.00053336 -0.00065718 -0.00045717 23091 2024-05-07 19:09:49,694 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.150506 Performance: 66.553 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-07 19:10:00,254 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 140.27 -4939.4 15374 -20313 -20313 -0.00090481 -0.00057146 -0.00012382 23228 2024-05-07 19:10:15,704 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.136752 Performance: 66.552 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-07 19:10:25,140 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 138.06 -5178.2 15132 -20310 -20310 -0.00087624 -0.00053336 0.00038097 23483 2024-05-07 19:10:41,376 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.144889 Performance: 66.558 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-07 19:10:48,670 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 139.96 -4799.3 15340 -20139 -20139 -0.000781 -0.00091434 0.00040955 23665 2024-05-07 19:11:04,436 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.139806 Performance: 66.618 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-07 19:11:11,176 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 140.83 -4775.2 15435 -20210 -20210 -0.00038097 -0.00080005 -0.00030478 23836 2024-05-07 19:11:27,103 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.148354 Performance: 66.686 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-07 19:11:36,419 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 140.84 -4675.6 15436 -20111 -20111 -0.00064766 -0.00053336 -7.6195e-05 24043 2024-05-07 19:11:52,790 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.149195 Performance: 66.690 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-07 19:12:09,609 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 142.23 -4610.8 15589 -20200 -20200 -0.00043812 -0.00044764 0.00049527 24238 2024-05-07 19:12:25,730 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.151035 Performance: 66.548 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-07 19:13:25,102 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 138.81 -4996.4 15214 -20210 -20210 -0.00064766 -0.00030478 0.00076195 24423 2024-05-07 19:13:41,070 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.160554 Performance: 65.574 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-07 19:14:00,463 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 142.64 -4895.1 15633 -20528 -20528 -0.00087624 -0.00064766 0.00083814 24604 2024-05-07 19:14:17,089 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.171986 Performance: 65.388 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-07 19:14:24,347 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 139.15 -5249.8 15251 -20501 -20501 -0.00064766 -0.00017144 0.00045717 24759 2024-05-07 19:14:39,940 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.162879 Performance: 65.456 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-07 19:14:51,832 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 139.94 -5120.9 15338 -20459 -20459 -0.00041907 -0.00047622 -0.00019049 24985 2024-05-07 19:15:06,154 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.192552 Performance: 65.460 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-07 19:15:18,813 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 141.11 -4873.5 15466 -20339 -20339 -0.00076195 -0.00055241 0.00091434 25115 2024-05-07 19:15:34,789 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.155430 Performance: 65.418 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-07 19:15:40,959 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 138.77 -5104.9 15210 -20315 -20315 -0.00053336 -0.00030478 0.00053336 25328 2024-05-07 19:15:56,375 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.164305 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-07 19:16:03,967 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 138.61 -5414.3 15191 -20606 -20606 -0.00043812 -0.00081909 0.00030478 25565 2024-05-07 19:16:19,557 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.162326 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-07 19:16:27,827 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 140 -4849.6 15344 -20193 -20193 -0.00015239 -0.00040002 -0.00013334 25820 2024-05-07 19:16:43,763 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.163919 Performance: 65.607 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-07 19:16:50,069 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 139.08 -5112.5 15244 -20356 -20356 -0.00038097 -0.00053336 -0.00051431 26011 2024-05-07 19:17:05,337 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.161022 Performance: 65.694 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-07 19:17:13,033 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 140.49 -5159.5 15397 -20557 -20557 -0.00057146 -0.00045717 0.00032383 26122 2024-05-07 19:17:28,555 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.168817 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-07 19:17:34,351 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 137.6 -5286.4 15082 -20368 -20368 -0.00045717 -0.00057146 0.00043812 26348 2024-05-07 19:17:49,518 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.171486 Performance: 65.847 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-07 19:18:14,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 142.11 -4415.4 15576 -19991 -19991 -0.00060956 -0.00085719 0.00038097 26545 2024-05-07 19:18:29,886 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.149624 Performance: 65.593 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-07 19:18:43,228 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 139.98 -4883.3 15342 -20225 -20225 -0.00080005 -0.00041907 0.00038574 26709 2024-05-07 19:18:58,537 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.164026 Performance: 65.552 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-07 19:19:04,203 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 140.52 -5037.8 15402 -20439 -20439 -0.00080005 -0.00041907 0.00045717 26888 2024-05-07 19:19:20,547 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.165093 Performance: 65.629 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-07 19:19:27,308 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 139.84 -4806.2 15327 -20133 -20133 -0.00068575 -0.00059051 0.00057146 27059 2024-05-07 19:19:42,545 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.157156 Performance: 65.705 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-07 19:19:50,271 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 138.5 -4902.2 15179 -20081 -20081 -0.00068575 -0.00024763 0.00043812 27236 2024-05-07 19:20:05,403 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.156801 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-07 19:20:12,376 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 140.97 -5097 15450 -20547 -20547 -0.00072385 -0.00076195 0.00029525 27432 2024-05-07 19:20:27,358 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.142502 Performance: 65.840 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-07 19:20:34,118 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 139.91 -4960 15335 -20295 -20295 -0.00060956 -0.0006667 0.00045717 27597 2024-05-07 19:20:49,962 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.158101 Performance: 65.903 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-07 19:20:54,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 137.91 -5463.9 15115 -20579 -20579 -0.00080957 -0.00050955 -1.9049e-05 27746 2024-05-07 19:21:13,080 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.150873 Performance: 65.957 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-07 19:21:22,771 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 139.54 -5233.8 15293 -20527 -20527 -0.00060956 -0.00059051 0.00030954 27915 2024-05-07 19:21:38,856 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.157847 Performance: 65.964 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-07 19:21:46,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 139.31 -4966.7 15269 -20236 -20236 -0.00060956 -0.00061908 0.00015239 28133 2024-05-07 19:22:02,785 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.158658 Performance: 66.003 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-07 19:22:10,115 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 138.58 -5406.1 15189 -20595 -20595 -0.00030478 -0.00068575 0.00077147 28253 2024-05-07 19:22:25,006 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.151958 Performance: 66.070 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-07 19:22:48,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 139.9 -5149 15333 -20482 -20482 -0.00087624 -0.00046669 0.00032383 28469 2024-05-07 19:23:04,973 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.154253 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-07 19:23:23,989 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 138.89 -5344.6 15222 -20567 -20567 -0.00081909 -0.00036193 0.00043812 28624 2024-05-07 19:23:39,766 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.151338 Performance: 65.696 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-07 19:23:47,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 140.23 -5565.2 15370 -20935 -20935 -0.00057146 -0.00038097 0.00022858 28801 2024-05-07 19:24:03,413 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.157733 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-07 19:24:09,841 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 140.37 -5261.5 15384 -20646 -20646 -0.000781 -0.00055241 -0.00030478 28992 2024-05-07 19:24:25,652 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.155725 Performance: 65.806 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-07 19:24:32,140 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 140.71 -5497.2 15422 -20920 -20920 -0.00064766 -0.00064766 -0.00057146 29155 2024-05-07 19:24:48,106 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.141728 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-07 19:24:54,897 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 139.52 -5031.3 15292 -20323 -20323 -0.00028573 -0.00032383 -0.00024763 29392 2024-05-07 19:25:11,096 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.160476 Performance: 65.921 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-07 19:25:17,929 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 139.1 -5160.7 15245 -20406 -20406 -0.00058099 -0.00081909 -1.9049e-05 29589 2024-05-07 19:25:34,689 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.156559 Performance: 65.963 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-07 19:25:40,164 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 141.86 -4957 15548 -20505 -20505 -0.00045717 -0.00041907 0.00040002 29829 2024-05-07 19:25:56,542 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.167120 Performance: 66.033 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-07 19:26:03,452 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 139.27 -5256.7 15265 -20521 -20521 -0.00038097 -0.00086195 0.00029525 29994 2024-05-07 19:26:19,908 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.158180 Performance: 66.077 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-07 19:26:27,193 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 141.75 -4885.5 15536 -20422 -20422 -0.00041907 -0.00040955 9.5243e-05 30168 2024-05-07 19:26:43,275 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.159239 Performance: 66.122 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-07 19:26:50,456 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 139.82 -5085.1 15324 -20409 -20409 -0.00023811 -0.00055241 -0.00022858 30336 2024-05-07 19:27:06,417 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.152788 Performance: 66.169 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-07 19:27:18,877 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 139.04 -5289.1 15239 -20529 -20529 -0.00034288 -0.00026668 -0.00051431 30537 2024-05-07 19:27:34,136 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.149626 Performance: 66.144 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-07 19:27:54,409 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 139 -5171 15235 -20406 -20406 -0.0006667 -0.00060956 -0.00051431 30759 2024-05-07 19:28:10,299 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.150545 Performance: 65.987 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-07 19:28:17,836 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 139.29 -5308.6 15267 -20575 -20575 -0.00055241 -0.00081909 0.00072385 30902 2024-05-07 19:28:33,847 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.155747 Performance: 66.028 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-07 19:28:42,566 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 139.34 -5334.5 15271 -20606 -20606 -0.00049527 -0.00052384 0.00060956 31082 2024-05-07 19:28:57,546 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.149823 Performance: 66.066 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-07 19:29:07,335 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 139.43 -5017.7 15282 -20299 -20299 -0.00051431 -0.00026668 0.00049527 31287 2024-05-07 19:29:22,371 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.149905 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-07 19:29:31,159 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 139.72 -5167.3 15313 -20480 -20480 -0.00072385 -0.00034288 0.00054289 31447 2024-05-07 19:29:46,739 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.167995 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-07 19:29:54,073 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 140 -5287.4 15344 -20632 -20632 -0.00047622 -0.00068575 0.0006667 31556 2024-05-07 19:30:10,335 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.175257 Performance: 66.152 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-07 19:30:17,749 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 139.77 -5261.4 15319 -20581 -20581 -0.00091434 -0.00072385 0.00052384 31791 2024-05-07 19:30:32,552 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.153886 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-07 19:30:39,354 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 140.51 -5202.2 15400 -20602 -20602 -0.00026668 -0.00071433 0.00028573 31991 2024-05-07 19:30:55,225 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.151036 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 19:31:02,410 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 138.5 -5403.3 15180 -20583 -20583 -0.00012858 -0.00083814 0.00024763 32156 2024-05-07 19:31:17,733 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.140203 Performance: 66.316 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-07 19:31:23,859 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 140.3 -5138 15377 -20515 -20515 -0.00041907 -0.00038097 0.00045717 32349 2024-05-07 19:31:38,193 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.146164 Performance: 66.399 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-07 19:32:01,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 141.68 -5197.8 15529 -20727 -20727 -0.00083814 -0.00083814 0.00045717 32488 2024-05-07 19:32:16,949 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.156651 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-07 19:32:26,125 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 137.93 -5535.3 15117 -20653 -20653 -0.00032383 -0.00011429 0.00064766 32692 2024-05-07 19:32:41,811 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.161037 Performance: 66.229 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-07 19:32:49,286 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 138.29 -5554.4 15156 -20711 -20711 -0.00080005 -0.00082862 0.00028573 32879 2024-05-07 19:33:04,927 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.159026 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 19:33:11,363 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 141.96 -5276.6 15559 -20835 -20835 -0.00076195 -0.00073337 0.00024763 33052 2024-05-07 19:33:27,519 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.153651 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-07 19:33:33,570 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 141.05 -5276.4 15459 -20735 -20735 -0.00045717 -0.00059051 -0.00015239 33243 2024-05-07 19:33:49,308 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.154496 Performance: 66.385 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-07 19:33:55,542 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 140.77 -4964.5 15429 -20393 -20393 -0.00080005 -0.00092386 -5.7146e-05 33382 2024-05-07 19:34:13,258 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.152882 Performance: 66.415 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-07 19:34:20,765 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 138.48 -5481.7 15178 -20660 -20660 -0.00057146 -0.00076195 0.00049527 33563 2024-05-07 19:34:37,507 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.156162 Performance: 66.440 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 19:34:43,356 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 140.94 -5070.6 15447 -20518 -20518 -0.00072385 -0.00043812 0.00022858 33747 2024-05-07 19:34:59,207 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.156586 Performance: 66.502 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 19:35:05,438 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 137.9 -5567.7 15115 -20682 -20682 -0.00060956 -0.00045717 0.00056194 33954 2024-05-07 19:35:21,368 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.156048 Performance: 66.556 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-07 19:35:26,659 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 140.38 -4956.7 15386 -20343 -20343 -0.00053336 -0.00065718 -0.00057146 34145 2024-05-07 19:35:44,792 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.153236 Performance: 66.592 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-07 19:36:10,521 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 138.24 -5312.4 15151 -20463 -20463 -0.00088576 -0.00090481 0.00072385 34311 2024-05-07 19:36:26,342 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.165356 Performance: 66.373 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-07 19:36:37,541 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 140.03 -4990.5 15348 -20338 -20338 -0.00053336 -0.00059051 -0.00019049 34483 2024-05-07 19:36:54,411 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.161864 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-07 19:37:02,528 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 140.18 -4946.7 15364 -20311 -20311 -0.00038097 -0.00049527 -0.00057146 34667 2024-05-07 19:37:18,949 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.148988 Performance: 66.366 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-07 19:37:27,808 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 140.76 -5073.5 15427 -20501 -20501 -0.00076195 -0.00080005 0.00011429 34830 2024-05-07 19:37:44,044 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.142134 Performance: 66.379 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-07 19:37:53,613 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 139.11 -5173.1 15247 -20420 -20420 -0.00064766 -0.00087624 0.00049527 34995 2024-05-07 19:38:09,507 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.136315 Performance: 66.386 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-07 19:38:17,422 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 141.33 -4670 15490 -20160 -20160 -0.00095243 -0.00055241 -3.8097e-05 35156 2024-05-07 19:38:33,159 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.154979 Performance: 66.419 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-07 19:38:42,065 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 140.31 -4901.5 15378 -20279 -20279 -0.00087624 -0.00069528 -0.00034288 35326 2024-05-07 19:38:56,513 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.141679 Performance: 66.455 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 19:39:05,854 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 140.28 -4968.1 15375 -20343 -20343 -0.00068575 -0.00038097 -0.00038097 35535 2024-05-07 19:39:23,681 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.167292 Performance: 66.439 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 19:39:32,103 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 140.36 -5025.5 15383 -20409 -20409 -0.00026668 -0.00028573 -0.00072385 35694 2024-05-07 19:39:47,078 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.173526 Performance: 66.474 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 19:40:11,000 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 139.86 -5138.7 15329 -20468 -20468 -0.00075242 -0.000781 -0.00051431 35918 2024-05-07 19:40:27,419 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.155490 Performance: 66.283 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-07 19:40:47,991 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 143.74 -4482.8 15754 -20236 -20236 -0.00060956 -0.00057146 0.00038097 36134 2024-05-07 19:41:04,293 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.159040 Performance: 66.140 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-07 19:41:12,140 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 138.55 -5331.4 15185 -20517 -20517 -0.00017144 -0.00061908 -0.00085719 36302 2024-05-07 19:41:28,492 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.153972 Performance: 66.165 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-07 19:41:35,048 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 139.23 -5077.6 15260 -20338 -20338 -0.00057146 -0.000781 5.7146e-05 36502 2024-05-07 19:41:51,088 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.151618 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-07 19:41:59,645 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 141.64 -4652 15524 -20176 -20176 -0.00030478 -0.00080005 -0.00011429 36695 2024-05-07 19:42:16,150 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.195715 Performance: 66.225 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-07 19:42:25,613 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 139.93 -4878.2 15336 -20215 -20215 -0.00057146 -0.00087624 -0.00085719 36891 2024-05-07 19:42:41,058 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.147962 Performance: 66.240 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-07 19:42:49,154 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 138.98 -4918.8 15233 -20152 -20152 -0.00057146 -0.00034288 0.00043812 37070 2024-05-07 19:43:05,380 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.135018 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 19:43:13,957 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 139.78 -4937.6 15320 -20258 -20258 -0.00083814 -0.00075719 -0.00030478 37273 2024-05-07 19:43:30,036 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.154814 Performance: 66.281 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-07 19:43:40,719 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 139.98 -5182.9 15342 -20525 -20525 -0.00053336 -0.00053336 -0.00015239 37454 2024-05-07 19:43:56,994 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.160399 Performance: 66.270 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 19:44:24,982 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 139.1 -5115.3 15246 -20361 -20361 -0.0003905 -0.00020954 0.00038097 37622 2024-05-07 19:44:40,233 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.163226 Performance: 66.052 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-07 19:44:58,402 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 138.62 -4985.4 15193 -20178 -20178 -0.00064766 -0.00099053 -0.00013334 37779 2024-05-07 19:45:16,271 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.169489 Performance: 65.929 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-07 19:45:26,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 141.73 -5103.6 15534 -20637 -20637 -0.00045717 -0.00030478 0.00019049 37909 2024-05-07 19:45:42,963 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.160427 Performance: 65.923 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-07 19:45:52,744 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 138.72 -5335.2 15204 -20540 -20540 -0.00044764 -0.00053336 0.00020954 38107 2024-05-07 19:46:08,614 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.152332 Performance: 65.930 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-07 19:46:14,860 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 139.53 -5074.1 15293 -20367 -20367 -0.00076195 -0.00050479 0.00026668 38323 2024-05-07 19:46:33,105 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.151396 Performance: 65.951 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-07 19:46:41,626 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 137.46 -5600.2 15066 -20666 -20666 -0.00067623 -0.00038097 -0.00072385 38518 2024-05-07 19:46:57,913 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.156190 Performance: 65.968 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-07 19:47:05,812 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 141 -5125.4 15454 -20579 -20579 -0.0007429 -0.00072385 -0.00048574 38667 2024-05-07 19:47:20,991 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.133218 Performance: 66.006 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-07 19:47:38,583 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 140.37 -5073.4 15385 -20459 -20459 -0.00085719 -0.00045717 0.00053336 38871 2024-05-07 19:47:53,759 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.156218 Performance: 65.926 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-07 19:48:03,368 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 139.78 -5025 15320 -20345 -20345 -0.00099053 -0.00068575 -0.00049527 39056 2024-05-07 19:48:18,804 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.162290 Performance: 65.940 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-07 19:48:44,467 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 139.71 -5202.2 15312 -20514 -20514 -0.00038097 -0.00068575 0.00051431 39230 2024-05-07 19:49:00,089 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.149596 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-07 19:49:15,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 139.37 -5191.7 15275 -20467 -20467 -0.00080005 -0.00019049 -0.00032383 39451 2024-05-07 19:49:32,379 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.152764 Performance: 65.687 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-07 19:49:46,766 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 139.49 -5506.9 15288 -20795 -20795 -0.00093339 -0.00073337 -1.9049e-05 39612 2024-05-07 19:50:02,481 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.153858 Performance: 65.643 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-07 19:50:10,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 141.42 -5031.5 15500 -20531 -20531 -0.00030478 -0.0004286 -0.00026668 39777 2024-05-07 19:50:28,040 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.149102 Performance: 65.652 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-07 19:50:36,827 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 141.87 -5011.8 15549 -20561 -20561 -0.00085719 -0.00045717 -0.00060956 39993 2024-05-07 19:50:52,671 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.151697 Performance: 65.671 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-07 19:51:07,671 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 139.43 -5222.2 15282 -20504 -20504 -0.00098101 -0.00034288 0.00028573 40172 2024-05-07 19:51:23,262 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.156602 Performance: 65.621 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-07 19:51:37,387 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 139.81 -5252.6 15323 -20575 -20575 -0.00064766 -0.00091434 -0.00024763 40364 2024-05-07 19:51:53,546 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.148306 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-07 19:52:03,975 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 140.88 -5056 15440 -20496 -20496 -0.00053336 -0.00026668 -0.00040002 40573 2024-05-07 19:52:18,978 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.155638 Performance: 65.586 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-07 19:52:29,765 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 138.55 -5209.8 15185 -20395 -20395 -0.00059051 -0.00076195 -0.00083814 40801 2024-05-07 19:52:44,508 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.150094 Performance: 65.596 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-07 19:52:57,259 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 140.29 -5303.4 15376 -20679 -20679 -0.00047622 -0.00075242 0.00057146 41009 2024-05-07 19:53:12,657 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.158465 Performance: 65.575 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-07 19:53:26,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 138.8 -5126.9 15212 -20339 -20339 -0.00060956 -0.00022858 -0.00026668 41172 2024-05-07 19:53:42,386 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.154493 Performance: 65.537 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-07 19:53:59,541 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 140.06 -5258 15350 -20608 -20608 -0.00097148 -0.00065718 -0.00041907 41360 2024-05-07 19:54:15,967 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.155770 Performance: 65.455 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-07 19:54:27,955 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 140.7 -4938.4 15421 -20359 -20359 -0.00060956 -0.00038097 -0.00045717 41590 2024-05-07 19:54:43,683 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.158515 Performance: 65.441 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-07 19:55:20,139 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 139.75 -5076.3 15316 -20393 -20393 -0.00060956 -0.00067623 -0.00041907 41764 2024-05-07 19:55:36,015 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.153471 Performance: 65.152 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 19:55:49,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 140.13 -4972.7 15358 -20331 -20331 -0.00065718 -0.00036193 0.00051431 41941 2024-05-07 19:56:06,268 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.163493 Performance: 65.111 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 19:56:13,039 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 139.81 -4850.9 15323 -20174 -20174 -0.00076195 -0.00080957 0.00045717 42101 2024-05-07 19:56:30,278 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.156241 Performance: 65.139 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 19:56:39,786 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 140.82 -4998.6 15434 -20433 -20433 -0.00095243 -0.00047622 0.00011429 42317 2024-05-07 19:56:54,815 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.151241 Performance: 65.161 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-07 19:57:02,021 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 138 -5123.4 15125 -20249 -20249 -0.00030478 -0.00052384 0.00057146 42541 2024-05-07 19:57:17,581 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.152016 Performance: 65.202 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-07 19:57:25,976 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 140.24 -5111.7 15370 -20482 -20482 -0.00085719 -0.00032383 0.00036193 42690 2024-05-07 19:57:41,680 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.150849 Performance: 65.228 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-07 19:57:51,238 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 141.89 -4944.4 15552 -20496 -20496 -0.00055241 -0.0006667 0.00045717 42897 2024-05-07 19:58:07,213 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.150093 Performance: 65.238 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-07 19:58:19,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 139.61 -5437.7 15302 -20740 -20740 -0.0007048 -0.00024763 -0.0006667 43090 2024-05-07 19:58:35,602 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.163321 Performance: 65.218 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-07 19:58:42,908 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 139.6 -5830.7 15300 -21131 -21131 -0.00022858 -0.00025716 0.00041907 43245 2024-05-07 19:59:00,632 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.157073 Performance: 65.233 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-07 19:59:18,218 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 139.79 -5591.3 15321 -20912 -20912 -0.00040955 -0.00022858 0.00026668 43493 2024-05-07 19:59:33,220 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.153864 Performance: 65.168 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-07 20:00:00,745 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 141.51 -5391.5 15509 -20901 -20901 -0.00038097 0.00048574 -0.00032383 43686 2024-05-07 20:00:16,639 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.156186 Performance: 64.990 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:00:27,552 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 138.4 -5701.3 15169 -20870 -20870 -0.0006048 0.00043812 -0.00032383 43844 2024-05-07 20:00:43,200 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.159919 Performance: 64.990 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:00:51,982 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 140.03 -5582.5 15348 -20930 -20930 -0.00095243 -0.00023811 0.00022858 44043 2024-05-07 20:01:07,711 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.169938 Performance: 65.012 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:01:16,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 140.09 -5721.5 15354 -21075 -21075 -0.00034288 -0.0007429 -0.00060956 44231 2024-05-07 20:01:32,037 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.165458 Performance: 65.035 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:01:39,660 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 140.21 -5394.5 15368 -20762 -20762 -0.00060956 -0.00049527 3.8097e-05 44459 2024-05-07 20:01:55,380 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.160562 Performance: 65.069 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:02:04,365 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 138.44 -5118.6 15173 -20292 -20292 -0.00076195 -0.00053336 -0.00020954 44709 2024-05-07 20:02:20,734 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.168872 Performance: 65.081 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:02:29,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 140.74 -4953.4 15425 -20378 -20378 -0.00038097 -0.00068575 0.00050479 44869 2024-05-07 20:02:45,748 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.164152 Performance: 65.097 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-07 20:02:53,687 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 138.23 -5630.8 15150 -20781 -20781 -0.00064766 -0.00062384 3.8097e-05 45021 2024-05-07 20:03:08,719 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.153456 Performance: 65.134 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-07 20:03:18,307 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 139.8 -5347.9 15322 -20670 -20670 -0.00080005 -0.00034288 0.00051431 45233 2024-05-07 20:03:34,223 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.158692 Performance: 65.144 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 20:03:52,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 141.02 -5241 15456 -20697 -20697 -0.000781 -0.00068575 3.8097e-05 45409 2024-05-07 20:04:15,760 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.157770 Performance: 64.992 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:04:24,192 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 139.65 -5452.8 15305 -20758 -20758 -0.0006667 1.9049e-05 0.00041907 45602 2024-05-07 20:04:40,078 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.152039 Performance: 65.014 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:04:47,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 140.18 -5376.9 15364 -20741 -20741 -0.00076195 -0.00040002 0.00054289 45799 2024-05-07 20:05:02,827 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.153418 Performance: 65.053 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:05:10,540 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 142.8 -4908.2 15651 -20560 -20560 -0.00087624 -0.00028573 0.00053336 46044 2024-05-07 20:05:26,566 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.160426 Performance: 65.081 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:05:33,934 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 139.49 -5199.9 15288 -20488 -20488 -0.00053336 -0.00046669 0.00015239 46240 2024-05-07 20:05:49,543 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.154829 Performance: 65.117 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:06:09,144 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 140.36 -5006.5 15384 -20390 -20390 -0.00083814 -0.00027621 0.00045717 46388 2024-05-07 20:06:24,891 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.159511 Performance: 65.029 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:06:31,222 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 140.37 -5155.6 15385 -20541 -20541 -0.00077147 0.00038097 0.00038097 46520 2024-05-07 20:06:48,865 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.160866 Performance: 65.055 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:06:54,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 139.23 -5011 15259 -20270 -20270 -0.00072385 0 0.00026668 46752 2024-05-07 20:07:10,457 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.158705 Performance: 65.104 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:07:18,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 141.19 -4739.9 15474 -20214 -20214 -0.00062384 0.00083814 0.00017144 46980 2024-05-07 20:07:33,777 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.151766 Performance: 65.136 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-07 20:07:51,122 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 142.19 -4607.2 15584 -20191 -20191 -0.00036193 -0.00045717 -0.00011429 47145 2024-05-07 20:08:06,159 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.196747 Performance: 65.079 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:08:41,315 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 139.51 -5336.7 15290 -20627 -20627 -0.00030478 0.00019049 -0.00045717 47308 2024-05-07 20:08:57,295 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.156056 Performance: 64.839 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:09:19,146 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 138.98 -5418.5 15232 -20651 -20651 -0.00038097 -0.00038097 0.00057146 47480 2024-05-07 20:09:34,949 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.153504 Performance: 64.733 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-07 20:09:40,739 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 140.52 -5339.8 15401 -20741 -20741 -0.00034288 -0.00041907 0.00043812 47697 2024-05-07 20:09:56,532 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.151406 Performance: 64.782 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 20:10:10,188 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 141.21 -4809.3 15477 -20286 -20286 -0.00085719 -0.00030478 0.00027621 47869 2024-05-07 20:10:26,156 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.188620 Performance: 64.754 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-07 20:10:34,550 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 140.17 -5083.4 15363 -20446 -20446 -0.00080005 -0.00041907 0.00026668 48078 2024-05-07 20:10:50,397 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.155321 Performance: 64.778 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 20:10:55,069 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 140.14 -5057.4 15359 -20417 -20417 -0.00022858 -0.00047622 0.00047622 48278 2024-05-07 20:11:12,664 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.144637 Performance: 64.819 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-07 20:11:22,460 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 140.58 -5272.6 15408 -20681 -20681 -0.00060956 -0.00045717 0.00026668 48435 2024-05-07 20:11:38,656 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.153788 Performance: 64.826 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-07 20:11:45,428 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 139.73 -5370.1 15315 -20685 -20685 -0.00072385 -0.00060003 0.00064766 48707 2024-05-07 20:12:01,703 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.148128 Performance: 64.860 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-07 20:12:10,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 138.7 -5234 15202 -20436 -20436 -0.00060956 -0.00022858 0.00045717 48912 2024-05-07 20:12:26,361 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.159271 Performance: 64.878 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:12:47,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 140 -4997.9 15345 -20342 -20342 -0.00095243 -0.00051431 -3.8097e-05 49072 2024-05-07 20:13:04,160 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.153105 Performance: 64.774 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-07 20:13:19,884 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 140.56 -5136.7 15406 -20543 -20543 -0.00060956 -0.00047622 3.8097e-05 49274 2024-05-07 20:13:36,003 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.167392 Performance: 64.726 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-07 20:13:41,743 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 141.67 -4660.9 15527 -20188 -20188 -0.00057146 -0.00026668 0.00043812 49487 2024-05-07 20:13:57,044 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.158874 Performance: 64.778 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 20:14:10,203 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 138.07 -5372.9 15133 -20506 -20506 -0.00073337 -0.00015239 0.00043812 49660 2024-05-07 20:14:26,242 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.173435 Performance: 64.755 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-07 20:14:31,906 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 141.27 -4823.8 15484 -20308 -20308 -0.00049527 -0.00038097 0.00076195 49832 2024-05-07 20:14:48,137 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.158382 Performance: 64.799 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 20:14:53,778 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 139.8 -5035.9 15322 -20358 -20358 -0.00077147 -0.00030478 -0.00022858 50018 2024-05-07 20:15:11,012 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.158096 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:15:16,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 140.41 -5169.6 15389 -20558 -20558 -0.0010001 -0.00041907 0.00030478 50242 2024-05-07 20:15:32,617 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.158180 Performance: 64.880 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:15:37,440 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 139.83 -5083.6 15325 -20409 -20409 -0.00087624 1.9049e-05 0.00038097 50402 2024-05-07 20:15:54,210 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.161789 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-07 20:16:00,292 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 138.79 -5115.8 15212 -20328 -20328 -0.00026668 1.9049e-05 0.00045717 50605 2024-05-07 20:16:15,352 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.154432 Performance: 64.976 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-07 20:16:21,976 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 143.51 -4807.3 15729 -20537 -20537 -0.00032383 0.00011429 0.00058099 50788 2024-05-07 20:16:37,601 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.152253 Performance: 65.015 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:16:56,698 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 138.77 -5251.3 15209 -20461 -20461 -0.00062861 -0.00038097 0.00067623 50931 2024-05-07 20:17:11,148 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.139173 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-07 20:17:30,310 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 140.1 -5049.8 15355 -20405 -20405 -0.00030478 -0.00068575 -0.00051431 51177 2024-05-07 20:17:45,000 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.144287 Performance: 64.887 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:17:51,912 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 140.47 -5136.3 15395 -20532 -20532 -0.00060956 -0.00041907 0.00055241 51317 2024-05-07 20:18:08,064 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.145324 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-07 20:18:14,203 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 140.44 -5133.7 15392 -20526 -20526 -0.00080005 -0.00045717 0.0003524 51534 2024-05-07 20:18:30,216 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.158158 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-07 20:18:36,592 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 138.96 -5382.7 15230 -20613 -20613 -0.00091434 0.00032383 0.00030478 51679 2024-05-07 20:18:51,291 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.144619 Performance: 65.008 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:18:57,477 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 138.3 -5447.4 15158 -20605 -20605 -0.00038097 -0.00022858 -0.00024763 51933 2024-05-07 20:19:13,010 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.144799 Performance: 65.052 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:19:19,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 137.82 -5681.9 15105 -20787 -20787 -0.00076195 0.00053336 0.00040002 52101 2024-05-07 20:19:36,013 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.153190 Performance: 65.083 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:19:42,320 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 138.35 -5536.6 15163 -20700 -20700 -0.00051431 -0.00011429 0.00043812 52286 2024-05-07 20:19:58,500 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.150797 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:20:06,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 139.56 -5217.8 15296 -20514 -20514 -0.00040002 -0.00019049 0.0004286 52464 2024-05-07 20:20:21,250 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.143090 Performance: 65.153 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 20:20:29,130 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 139.86 -4997.4 15329 -20326 -20326 -0.00030478 -0.00026668 0.00057146 52658 2024-05-07 20:20:45,505 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.148424 Performance: 65.173 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-07 20:20:55,087 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 140.51 -5246.9 15400 -20647 -20647 -0.0010286 -0.00072385 0.00015239 52802 2024-05-07 20:21:10,410 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.151129 Performance: 65.187 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-07 20:21:27,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 139.51 -5091.1 15290 -20381 -20381 -0.00056194 -0.00025716 0.00036193 53034 2024-05-07 20:21:43,389 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.136663 Performance: 65.130 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-07 20:22:03,815 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 139.13 -5197.8 15249 -20447 -20447 -0.00041907 -0.00036193 0.00019049 53203 2024-05-07 20:22:19,363 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.156293 Performance: 65.048 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:22:30,622 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 138.91 -5322.4 15225 -20547 -20547 -0.00059051 0.00045717 0.00057146 53414 2024-05-07 20:22:46,375 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.161367 Performance: 65.044 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:22:53,448 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 139.6 -5133.2 15300 -20433 -20433 -0.00018096 -0.00075242 0.00060956 53590 2024-05-07 20:23:09,572 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.159543 Performance: 65.073 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:23:14,815 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 139.74 -5108.8 15316 -20425 -20425 -0.00060956 -0.00045717 0.00064766 53822 2024-05-07 20:23:32,455 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.155827 Performance: 65.105 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:23:42,475 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 138.48 -5447.1 15178 -20625 -20625 -0.0007048 -0.00015239 0.00059051 53993 2024-05-07 20:23:57,709 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.154232 Performance: 65.116 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:24:06,784 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 140.55 -5299.8 15404 -20704 -20704 -0.00061908 -0.00015239 7.6195e-05 54264 2024-05-07 20:24:22,903 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.163912 Performance: 65.127 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-07 20:24:42,951 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 139.29 -5441.1 15267 -20708 -20708 -0.00027621 -3.8097e-05 -0.00043812 54425 2024-05-07 20:24:59,145 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.160000 Performance: 65.045 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:25:06,559 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 140.13 -5056.7 15359 -20415 -20415 -0.00041907 0.00026668 0.00057146 54640 2024-05-07 20:25:21,866 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.152167 Performance: 65.077 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:25:27,842 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 141.7 -4886.5 15531 -20417 -20417 -0.00068575 -0.00053336 0.00020001 54815 2024-05-07 20:25:49,892 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.145348 Performance: 65.065 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:26:16,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 138.15 -5258.5 15141 -20399 -20399 -0.00083814 -0.00047622 0.00057146 55000 2024-05-07 20:26:32,493 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.159851 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-07 20:26:42,371 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 139.6 -4801.8 15301 -20102 -20102 -0.00028573 -0.00072385 -0.00011429 55197 2024-05-07 20:26:58,346 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.145877 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-07 20:27:05,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 138.1 -5113.5 15136 -20249 -20249 -0.00072385 -0.00020954 0.00068575 55382 2024-05-07 20:27:23,947 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.148196 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-07 20:27:29,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 139.5 -5239 15289 -20528 -20528 -0.00030478 -0.00041907 0.00068575 55527 2024-05-07 20:27:45,697 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.146272 Performance: 64.985 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:27:55,810 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 141.46 -4610 15505 -20114 -20114 -0.00076195 -0.00097148 0.00048574 55723 2024-05-07 20:28:12,004 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.150300 Performance: 64.988 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:28:20,302 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 140.26 -4719.5 15373 -20092 -20092 -0.00041907 -0.00059051 0.00087624 55917 2024-05-07 20:28:36,187 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.188768 Performance: 65.007 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:28:45,726 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 137.72 -5182.7 15094 -20276 -20276 -0.00033335 -0.00015239 0.00085243 56103 2024-05-07 20:29:01,574 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.164280 Performance: 65.017 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:29:10,469 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 139.05 -4998 15240 -20238 -20238 -0.00045717 -0.00011429 0.00051431 56238 2024-05-07 20:29:26,387 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.163270 Performance: 65.032 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:29:36,077 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 139.48 -4684.2 15287 -19971 -19971 -0.00028573 -0.00030478 -0.00025716 56473 2024-05-07 20:29:51,345 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.154194 Performance: 65.045 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:29:58,900 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 140.95 -4574.6 15448 -20023 -20023 -0.00038097 -0.00049527 -0.0006667 56573 2024-05-07 20:30:16,571 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.157369 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:30:49,188 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 141.63 -4472.2 15523 -19995 -19995 -0.00040002 -0.00022858 -0.00028573 56704 2024-05-07 20:31:04,548 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.148391 Performance: 64.882 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:31:14,093 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 141.72 -4639.8 15533 -20173 -20173 -0.00083814 -0.00040955 0.00028573 56916 2024-05-07 20:31:30,011 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.142739 Performance: 64.892 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:31:43,405 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 138.86 -5092.2 15220 -20312 -20312 -0.00041907 -7.6195e-05 -0.00045717 57051 2024-05-07 20:31:59,154 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.149646 Performance: 64.871 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-07 20:32:03,431 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 139.95 -4629.3 15339 -19968 -19968 -0.00049527 -0.00047622 -0.00030478 57266 2024-05-07 20:32:21,138 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.153827 Performance: 64.909 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-07 20:32:29,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 139.17 -4806.2 15253 -20060 -20060 -0.00056194 -0.00053336 -0.00011429 57462 2024-05-07 20:32:45,491 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.157992 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-07 20:32:52,547 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 138.97 -4869.8 15232 -20101 -20101 -0.00064766 -0.0010096 0.00047622 57602 2024-05-07 20:33:07,969 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.152114 Performance: 64.960 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-07 20:33:15,779 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 140.02 -4469.7 15346 -19816 -19816 -0.0007429 -0.00063813 0.00019049 57787 2024-05-07 20:33:31,191 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.149076 Performance: 64.987 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:33:37,562 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 141.4 -4501.5 15497 -19999 -19999 -0.00060003 -1.9049e-05 0.00049527 57952 2024-05-07 20:33:53,143 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.157720 Performance: 65.023 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:34:01,862 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 141.1 -4334.8 15465 -19800 -19800 -0.00032383 -0.00024763 -0.00053336 58114 2024-05-07 20:34:16,979 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.150943 Performance: 65.045 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-07 20:34:25,961 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 139.6 -4583.2 15301 -19884 -19884 -0.00065718 -0.0004286 3.8097e-05 58222 2024-05-07 20:34:42,213 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.145552 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:35:06,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 141.81 -4232.8 15543 -19776 -19776 -0.00060956 -0.00043812 0.00060956 58445 2024-05-07 20:35:22,276 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.148757 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-07 20:35:29,750 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 140.94 -4774.4 15447 -20222 -20222 -0.00091434 -0.00060956 0.00038097 58575 2024-05-07 20:35:45,740 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.150900 Performance: 64.974 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-07 20:35:52,945 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 138.97 -5024.5 15231 -20256 -20256 -0.00034288 -0.00068575 0.00022858 58698 2024-05-07 20:36:08,932 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.156519 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:36:15,478 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 139.86 -4932.7 15329 -20262 -20262 -0.0007048 -0.00017144 0.00011429 58861 2024-05-07 20:36:31,449 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.160746 Performance: 65.032 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:36:36,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 139.87 -4915.7 15330 -20245 -20245 -0.0006667 -0.00019049 0.00015239 59080 2024-05-07 20:36:53,070 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.160313 Performance: 65.071 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:37:00,360 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 139.89 -4944.2 15332 -20276 -20276 -0.00055241 -0.00083814 0.00034288 59263 2024-05-07 20:37:16,778 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.156560 Performance: 65.093 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-07 20:37:28,828 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 140.39 -4741.4 15387 -20128 -20128 -0.00033335 -0.00087624 0.00041907 59435 2024-05-07 20:37:44,542 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.153674 Performance: 65.084 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:37:52,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 139.09 -4918 15244 -20162 -20162 -0.00045717 -0.00024763 0.00019049 59630 2024-05-07 20:38:07,859 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.159444 Performance: 65.108 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:38:16,013 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 137.9 -5156.4 15114 -20271 -20271 -0.00068575 -0.00045717 -0.00053336 59736 2024-05-07 20:38:30,165 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.138596 Performance: 65.141 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 20:38:42,347 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 138.43 -5004.4 15172 -20176 -20176 -0.00076195 -0.00080005 0.00032383 59962 2024-05-07 20:39:00,914 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.150925 Performance: 65.109 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-07 20:39:26,095 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 139.96 -5103.3 15339 -20443 -20443 -0.0007048 -0.00018096 -0.00043812 60052 2024-05-07 20:39:41,565 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.144884 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-07 20:39:48,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 138.87 -5186.1 15220 -20406 -20406 -0.0007429 -0.00059051 -0.00053336 60260 2024-05-07 20:40:04,167 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.155977 Performance: 65.031 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-07 20:40:11,229 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 141.96 -4540.2 15559 -20099 -20099 -0.00045717 -0.00028573 0.00052384 60464 2024-05-07 20:40:27,895 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.154518 Performance: 65.053 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-07 20:40:36,888 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 138.79 -4945.8 15211 -20157 -20157 -0.00072385 -0.00083814 -0.00044764 60625 2024-05-07 20:40:52,464 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.159697 Performance: 65.068 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:41:01,267 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 142.98 -4473.1 15671 -20144 -20144 -0.000781 -0.00089529 0.00053336 60837 2024-05-07 20:41:16,967 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.155273 Performance: 65.083 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-07 20:41:23,491 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 140.06 -4793.7 15351 -20145 -20145 -0.00030478 -0.00053336 0.00060956 61015 2024-05-07 20:41:41,108 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.157181 Performance: 65.101 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-07 20:41:48,979 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 139.34 -4881.3 15272 -20153 -20153 -9.5243e-05 -0.00097148 -0.00015239 61189 2024-05-07 20:42:04,162 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.150149 Performance: 65.128 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-07 20:42:12,514 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 141.3 -4662.6 15487 -20150 -20150 0.00011429 -0.00060956 -0.00019049 61353 2024-05-07 20:42:28,287 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.149368 Performance: 65.146 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-07 20:42:36,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 139.68 -4876.7 15309 -20186 -20186 0.00027621 -0.00034288 0.00045717 61497 2024-05-07 20:42:52,044 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.160579 Performance: 65.166 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-07 20:43:27,028 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 141.42 -4875 15500 -20375 -20375 -0.00057146 -0.00055241 0.00045717 61667 2024-05-07 20:43:41,665 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.150796 Performance: 64.995 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:43:55,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 138.77 -4734.4 15210 -19944 -19944 -0.00030478 -0.00043812 -0.00047622 61863 2024-05-07 20:44:13,625 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.155822 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-07 20:44:21,443 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 139.43 -4670.3 15281 -19952 -19952 -3.8097e-05 -0.00026668 0.00041907 62055 2024-05-07 20:44:36,695 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.146192 Performance: 64.981 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-07 20:44:47,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 140.3 -4514.3 15377 -19891 -19891 -0.00038097 -0.00076195 0.00036193 62250 2024-05-07 20:45:02,942 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.143300 Performance: 64.984 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:45:16,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 139.34 -4820.8 15272 -20093 -20093 -0.0006667 -0.00068575 0.00041907 62402 2024-05-07 20:45:32,676 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.149298 Performance: 64.961 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-07 20:45:43,854 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 138.55 -4910.6 15186 -20096 -20096 -0.00064766 -0.00057146 0.00030478 62527 2024-05-07 20:45:59,651 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.155377 Performance: 64.958 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-07 20:46:12,208 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 139.29 -4773.4 15267 -20040 -20040 -9.5243e-05 -0.00038097 0.00030478 62696 2024-05-07 20:46:28,258 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.138052 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-07 20:46:34,386 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 139.43 -4828.5 15282 -20110 -20110 -0.00068575 -0.00034288 0.00054289 62906 2024-05-07 20:46:50,506 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.151382 Performance: 64.975 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-07 20:46:59,781 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 137.37 -5025.1 15056 -20081 -20081 -0.00085719 -0.00093339 0.00040002 63036 2024-05-07 20:47:15,395 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.136813 Performance: 64.987 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-07 20:47:47,272 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 139.64 -4864.1 15304 -20168 -20168 -0.00049527 -0.00059051 -0.00015239 63211 2024-05-07 20:48:03,545 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.134719 Performance: 64.832 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:48:14,635 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 140.29 -4554.8 15376 -19931 -19931 -0.00036193 -0.00057146 0.00055241 63397 2024-05-07 20:48:30,789 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.155415 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:48:40,686 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 139.91 -4794 15334 -20128 -20128 -0.00053336 -0.00076195 0.00030478 63516 2024-05-07 20:48:56,417 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.143167 Performance: 64.835 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:49:10,068 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 140.21 -4422.4 15367 -19789 -19789 -0.00060956 -0.00076195 0.00057146 63755 2024-05-07 20:49:27,538 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.155623 Performance: 64.804 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 20:49:34,954 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 140.23 -4736.6 15369 -20106 -20106 -0.00060956 -0.00045717 0.00060956 63896 2024-05-07 20:49:50,021 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.142778 Performance: 64.833 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:49:59,575 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 140.89 -4675.9 15442 -20117 -20117 -0.00030478 -0.00047622 0.00041907 64077 2024-05-07 20:50:15,766 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.147026 Performance: 64.840 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:50:25,633 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 138.89 -5042.2 15222 -20264 -20264 -0.00064289 -0.00057146 0.00019049 64233 2024-05-07 20:50:41,316 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.152342 Performance: 64.847 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-07 20:50:50,041 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 139.61 -5016.1 15302 -20318 -20318 -0.00089529 -0.00069528 0.0003905 64401 2024-05-07 20:51:05,568 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.160441 Performance: 64.864 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-07 20:51:14,435 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 140.04 -4717.6 15348 -20066 -20066 -0.00055241 -0.00080005 0.00034288 64568 2024-05-07 20:51:30,071 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.164000 Performance: 64.879 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:51:39,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 139.16 -5084.8 15252 -20337 -20337 -0.00053336 -0.00045717 7.6195e-05 64687 2024-05-07 20:51:54,706 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.156799 Performance: 64.893 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:52:23,222 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 140.96 -4956.2 15449 -20405 -20405 -0.00045717 -0.00076195 0.00095243 64873 2024-05-07 20:52:39,529 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.151535 Performance: 64.766 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-07 20:52:52,004 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 139.52 -5156.6 15291 -20448 -20448 -0.000781 -0.00080005 -7.6195e-05 65057 2024-05-07 20:53:07,928 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.156025 Performance: 64.754 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-07 20:53:17,866 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 139.01 -5017.1 15236 -20253 -20253 -0.00029525 -0.00059051 0.00049527 65293 2024-05-07 20:53:33,764 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.145625 Performance: 64.760 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-07 20:53:41,597 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 139.1 -4990.4 15245 -20235 -20235 -0.00064766 -0.00056194 0.00015239 65445 2024-05-07 20:53:57,105 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.165224 Performance: 64.783 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 20:54:04,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 140.83 -4789.2 15435 -20224 -20224 -0.00011429 -0.00091434 0.00060003 65632 2024-05-07 20:54:20,126 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.154342 Performance: 64.809 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 20:54:26,772 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 139.32 -4968.2 15270 -20238 -20238 -0.00049527 -0.00089529 0.00044764 65768 2024-05-07 20:54:45,279 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.168495 Performance: 64.819 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-07 20:54:53,783 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 142.01 -4815.5 15564 -20380 -20380 -0.00062861 -0.00057146 0.00011429 66001 2024-05-07 20:55:09,582 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.164339 Performance: 64.835 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:55:17,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 140.38 -4820.4 15386 -20206 -20206 -0.00057146 -0.00045717 0.00057146 66166 2024-05-07 20:55:33,065 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.151866 Performance: 64.857 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-07 20:55:42,042 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 140 -4863.3 15345 -20208 -20208 -0.00076195 -0.00045717 0.00059051 66308 2024-05-07 20:55:57,418 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.152471 Performance: 64.872 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-07 20:56:09,718 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 139.45 -4910.2 15284 -20194 -20194 -0.00045717 -0.00045717 0.00045717 66530 2024-05-07 20:56:25,939 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.155138 Performance: 64.860 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-07 20:56:47,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 139.76 -4724.4 15318 -20042 -20042 -0.00043812 -0.00083814 0.00053336 66726 2024-05-07 20:57:03,920 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.157650 Performance: 64.783 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 20:57:09,581 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 142.28 -4574.6 15594 -20169 -20169 -0.00085719 -0.00085719 -6.667e-05 66896 2024-05-07 20:57:27,877 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.162586 Performance: 64.801 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 20:57:35,614 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 140.24 -4637.6 15370 -20008 -20008 -0.00083814 -0.00096196 0.00068575 67097 2024-05-07 20:57:51,309 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.157209 Performance: 64.823 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-07 20:58:00,126 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 141.57 -4684.6 15516 -20201 -20201 -0.00049527 -0.00072385 -0.00043812 67248 2024-05-07 20:58:15,163 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.152113 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 20:58:24,561 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 141.16 -4657.8 15471 -20129 -20129 -0.00045717 -0.00060956 -0.00015239 67449 2024-05-07 20:58:40,403 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.162247 Performance: 64.851 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-07 20:58:48,634 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 138.09 -4925.7 15134 -20060 -20060 -0.00057146 -0.00083814 -0.00050003 67596 2024-05-07 20:59:03,543 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.158187 Performance: 64.875 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-07 20:59:09,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 140.29 -4973.2 15376 -20349 -20349 -0.00057146 -0.00024049 -0.00019049 67724 2024-05-07 20:59:28,396 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.159662 Performance: 64.886 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-07 20:59:35,285 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 138.38 -5028.9 15167 -20196 -20196 -0.00049527 -0.00080005 -0.00064766 67902 2024-05-07 20:59:50,864 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.147228 Performance: 64.914 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-07 21:00:00,254 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 139.91 -5035.2 15334 -20369 -20369 -0.00026668 -0.00053336 -0.00049527 68101 2024-05-07 21:00:15,844 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.141179 Performance: 64.925 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-07 21:00:24,894 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 139.07 -5224 15243 -20467 -20467 -0.00059051 -0.00045717 -0.00043812 68261 2024-05-07 21:00:40,741 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.153346 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-07 21:01:07,175 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 138.76 -5008.5 15208 -20216 -20216 -0.00067623 -0.00052384 0.00049527 68438 2024-05-07 21:01:22,914 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.160653 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 21:01:40,020 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 139.13 -5201.8 15249 -20450 -20450 -0.00062861 -0.00034288 0.00031907 68608 2024-05-07 21:01:55,259 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.150433 Performance: 64.796 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 21:02:06,306 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 140.9 -4761.6 15443 -20205 -20205 -0.00077147 -0.00081909 0.00023811 68808 2024-05-07 21:02:22,259 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.157005 Performance: 64.794 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-07 21:02:30,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 141.06 -4908.1 15460 -20368 -20368 -0.00072385 -0.0010286 -0.00058099 69031 2024-05-07 21:02:46,474 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.148293 Performance: 64.810 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-07 21:02:53,962 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 140.75 -4825.5 15426 -20252 -20252 -0.00038097 -0.00081909 7.6195e-05 69257 2024-05-07 21:03:10,579 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.153907 Performance: 64.827 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 21:03:20,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 139.56 -4933.7 15296 -20230 -20230 -0.00057146 -0.00099053 0.00038097 69419 2024-05-07 21:03:36,185 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.181182 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 21:03:46,908 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 140.07 -4924.5 15352 -20277 -20277 -0.00045717 -0.00068575 -0.00049527 69548 2024-05-07 21:04:03,528 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.138405 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-07 21:04:26,850 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 140.2 -4935 15366 -20301 -20301 -0.00083814 -0.00030478 0.00064766 69751 2024-05-07 21:04:42,915 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.154526 Performance: 64.747 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-07 21:04:57,928 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 141.33 -4487.1 15489 -19976 -19976 -0.00022858 -0.00064766 0.00030478 69948 2024-05-07 21:05:30,552 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.149560 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:05:55,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 140.44 -4977.6 15392 -20370 -20370 -0.00055241 -0.00064766 0.00020954 70123 2024-05-07 21:06:11,960 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.152506 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:06:20,166 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 140.75 -4712.2 15426 -20139 -20139 -0.00060956 -0.00059051 -0.00022858 70333 2024-05-07 21:06:36,231 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.163559 Performance: 64.535 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:06:43,976 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 141.34 -4561.4 15491 -20052 -20052 -0.00032383 -0.00026668 -0.00050479 70450 2024-05-07 21:07:00,124 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.163937 Performance: 64.553 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:07:10,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 139.74 -4834.2 15316 -20150 -20150 -0.00053336 -0.00053336 -0.00067623 70615 2024-05-07 21:07:25,610 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.163065 Performance: 64.561 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:07:35,895 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 138.12 -5023.1 15138 -20161 -20161 -0.00057146 -0.00041431 0.00049527 70779 2024-05-07 21:07:51,038 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.157415 Performance: 64.570 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:07:59,128 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 140.14 -4983.9 15360 -20344 -20344 -0.00038097 -0.00049527 0.00038097 70955 2024-05-07 21:08:15,516 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.156363 Performance: 64.584 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:08:24,036 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 138.94 -4953.5 15228 -20181 -20181 -0.00079052 -0.00026668 0.00038097 71147 2024-05-07 21:08:39,926 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.163828 Performance: 64.599 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:08:47,335 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 141.26 -4804.9 15482 -20287 -20287 -0.00076195 -0.00072385 9.5243e-06 71346 2024-05-07 21:09:03,029 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.155065 Performance: 64.622 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:09:08,465 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 140.8 -4732.3 15432 -20164 -20164 -0.00060956 -0.00034288 -0.00043812 71504 2024-05-07 21:09:26,575 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.151884 Performance: 64.642 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:09:34,919 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 140.99 -4580.1 15453 -20033 -20033 -0.00095243 -0.00022858 7.6195e-05 71723 2024-05-07 21:09:51,101 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.145168 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-07 21:10:44,914 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 137.35 -5304.9 15054 -20358 -20358 -0.00050003 -0.00068575 -0.00011429 71846 2024-05-07 21:11:01,194 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.165077 Performance: 64.386 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-07 21:11:08,657 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 140.9 -4726.8 15443 -20170 -20170 -0.00083814 -0.00060956 0.00022858 72056 2024-05-07 21:11:24,512 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.164198 Performance: 64.408 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-07 21:11:31,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 142.55 -4597.3 15623 -20220 -20220 -0.00076195 -0.00060956 -0.00015239 72216 2024-05-07 21:11:46,996 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.181381 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-07 21:11:51,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 138.36 -4989.8 15164 -20154 -20154 -0.00062861 -0.00051431 7.6195e-05 72385 2024-05-07 21:12:08,603 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.162350 Performance: 64.467 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:12:15,633 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 138.56 -4918.7 15186 -20105 -20105 -0.00038097 -0.00051431 -0.00034288 72619 2024-05-07 21:12:30,935 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.159188 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-07 21:12:38,984 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 138.24 -5236.9 15151 -20388 -20388 -0.00034288 -0.00028573 0.00026668 72756 2024-05-07 21:12:53,971 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.168509 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:13:02,418 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 139.25 -5062.3 15262 -20325 -20325 -0.00045717 -0.00068575 7.6195e-05 72965 2024-05-07 21:13:17,103 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.148138 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:13:25,361 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 139.76 -5314.7 15318 -20632 -20632 -0.00041907 -0.00030478 0.00017144 73114 2024-05-07 21:13:43,431 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.151810 Performance: 64.542 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:13:51,613 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 139.04 -5122.5 15239 -20361 -20361 -0.0007048 -0.00095243 0.00026668 73358 2024-05-07 21:14:07,111 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.152345 Performance: 64.561 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:14:35,702 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 140.61 -4928.3 15411 -20339 -20339 -0.00062861 -0.00026668 0.00045717 73493 2024-05-07 21:14:51,921 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.141577 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-07 21:15:02,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 141.44 -4965.5 15502 -20467 -20467 -0.00060956 -0.00081909 -0.00019049 73642 2024-05-07 21:15:18,020 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.149774 Performance: 64.456 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-07 21:15:25,758 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 140.86 -4933.7 15438 -20372 -20372 -0.00054289 -0.00062861 -0.00047622 73821 2024-05-07 21:15:41,525 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.140507 Performance: 64.476 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:15:49,591 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 138.71 -5229.7 15202 -20432 -20432 -0.00079052 -0.00076195 -0.00053336 73988 2024-05-07 21:16:05,845 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.138759 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-07 21:16:13,987 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 140.72 -4732.6 15423 -20155 -20155 -0.00065718 -0.00099053 0.00045717 74242 2024-05-07 21:16:29,722 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.146023 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:16:40,280 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 139.71 -4993.9 15313 -20307 -20307 -0.00034288 -0.00026668 0.00043812 74422 2024-05-07 21:16:55,325 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.162413 Performance: 64.515 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:17:03,213 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 140.9 -4889.4 15443 -20333 -20333 -0.00049527 -0.00072385 0.00053336 74631 2024-05-07 21:17:18,104 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.154805 Performance: 64.539 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:17:24,040 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 138.74 -5144.6 15206 -20350 -20350 -0.00087624 -0.00049527 -0.00022858 74814 2024-05-07 21:17:39,840 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.155238 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:17:47,379 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 141.47 -4662.7 15506 -20168 -20168 -0.00064766 -0.00080005 0.00083814 74986 2024-05-07 21:18:03,105 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.148634 Performance: 64.590 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:18:10,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 136.89 -5130 15004 -20134 -20134 -0.00068575 -0.00053336 3.8097e-05 75167 2024-05-07 21:18:26,263 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.161200 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:18:33,486 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 139.53 -4799 15293 -20092 -20092 -0.00072385 -0.00034288 0.00013334 75303 2024-05-07 21:18:49,391 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.150983 Performance: 64.633 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:19:11,678 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 140.92 -4631.8 15445 -20077 -20077 -0.00045717 -0.00060956 0.00055241 75475 2024-05-07 21:19:27,173 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.167489 Performance: 64.568 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:19:41,716 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 138.55 -5114.2 15185 -20300 -20300 -0.00053336 -0.00080005 0.00013334 75650 2024-05-07 21:19:58,265 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.170752 Performance: 64.542 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:20:05,266 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 138.22 -5144.8 15149 -20293 -20293 -0.00040002 -0.0006667 0.00076195 75761 2024-05-07 21:20:21,307 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.159583 Performance: 64.564 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:20:35,630 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 138.94 -4957.7 15228 -20186 -20186 -0.00072385 -0.00056194 0.00036193 75984 2024-05-07 21:20:52,351 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.151118 Performance: 64.539 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:20:59,872 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 138.35 -5055 15163 -20218 -20218 -0.00071433 -0.00055241 -0.00019049 76185 2024-05-07 21:21:15,770 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.144345 Performance: 64.559 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:21:22,356 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 140.68 -4647 15419 -20066 -20066 -0.00061908 -0.00060956 -0.00068575 76377 2024-05-07 21:21:37,960 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.146836 Performance: 64.585 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:21:48,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 140.2 -4532.4 15366 -19898 -19898 -0.00072385 -0.00053336 -0.00015239 76517 2024-05-07 21:22:03,857 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.154253 Performance: 64.590 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:22:09,262 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 140.42 -4942.8 15390 -20333 -20333 -0.00026668 -0.00073337 8.5719e-05 76661 2024-05-07 21:22:26,808 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.150792 Performance: 64.613 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:22:35,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 140.93 -4843 15447 -20290 -20290 -0.00030478 -0.00076195 -0.00034288 76863 2024-05-07 21:22:51,143 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.141919 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:23:00,308 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 138.23 -5238 15151 -20389 -20389 -0.00045717 -0.00057146 0.00037145 77053 2024-05-07 21:23:16,197 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.189867 Performance: 64.636 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:23:26,932 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 138.89 -5088.2 15222 -20310 -20310 -0.0006667 -0.00095243 -0.00049527 77233 2024-05-07 21:23:44,292 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.147921 Performance: 64.628 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:23:58,568 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 140.59 -4915.8 15409 -20325 -20325 -0.00060956 -0.00045717 -0.00041907 77392 2024-05-07 21:24:14,015 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.168240 Performance: 64.611 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:24:23,775 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 139.96 -4812.5 15340 -20153 -20153 -0.00053336 -0.00047622 -0.00062861 77612 2024-05-07 21:24:39,108 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.164449 Performance: 64.621 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:24:47,664 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 141.83 -4670.9 15545 -20216 -20216 -0.00071909 -0.0007429 -0.00034288 77824 2024-05-07 21:25:03,067 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.157629 Performance: 64.637 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:25:27,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 139.92 -4673.1 15336 -20009 -20009 -0.00049527 -0.00059051 -0.00038097 77990 2024-05-07 21:25:42,742 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.131177 Performance: 64.563 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:26:04,638 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 141.07 -4804.5 15461 -20265 -20265 -0.0007048 -0.00053336 0.00059051 78105 2024-05-07 21:26:20,232 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.147342 Performance: 64.502 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:26:26,015 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 139.66 -4924.3 15307 -20231 -20231 -0.0006667 -0.00064766 -0.00049527 78275 2024-05-07 21:26:44,601 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.159671 Performance: 64.515 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:26:52,555 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 139.69 -4750.5 15310 -20061 -20061 -0.00080005 -0.00087624 -0.00024763 78450 2024-05-07 21:27:08,800 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.156848 Performance: 64.530 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:27:18,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 139.97 -4645.6 15341 -19986 -19986 -0.00047622 -0.00038097 7.6195e-05 78639 2024-05-07 21:27:34,172 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.163518 Performance: 64.538 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:27:40,467 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 137.99 -4925.3 15124 -20049 -20049 -0.00028573 -0.00051431 3.8097e-05 78832 2024-05-07 21:27:56,225 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.189879 Performance: 64.565 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:28:03,176 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 140.02 -4875 15347 -20222 -20222 -0.00087624 -0.0007929 -0.00049527 79013 2024-05-07 21:28:19,184 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.163728 Performance: 64.586 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:28:40,727 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 141.92 -4575.3 15555 -20130 -20130 -0.00080005 -0.00072385 -0.00032383 79193 2024-05-07 21:28:56,532 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.155331 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:29:01,973 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 139.91 -4636.7 15334 -19970 -19970 -0.00045717 -0.00083814 0.00015239 79423 2024-05-07 21:29:20,194 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.161980 Performance: 64.544 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:29:44,524 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 141.5 -4417.2 15509 -19926 -19926 -0.00093339 -0.00064766 0.00041907 79574 2024-05-07 21:30:00,578 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.163486 Performance: 64.468 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:30:10,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 140.12 -4269 15357 -19626 -19626 -0.00045717 -0.00064766 -0.0003524 79757 2024-05-07 21:30:25,874 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.151675 Performance: 64.476 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:30:32,662 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 139.74 -4367.8 15316 -19683 -19683 -0.00097148 -0.00051431 0.00032383 79922 2024-05-07 21:30:48,282 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.144690 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:30:55,489 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 140.83 -4453 15435 -19888 -19888 -0.0007429 -0.0007048 0.00046669 80082 2024-05-07 21:31:11,790 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.158721 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:31:19,053 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 142.14 -4327.1 15579 -19906 -19906 -0.00027621 -0.00038097 0.00047622 80227 2024-05-07 21:31:34,801 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.160815 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:31:44,142 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 141.83 -4450.4 15545 -19995 -19995 -0.00064766 -0.00083814 0.00055241 80382 2024-05-07 21:31:59,912 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.163354 Performance: 64.549 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:32:08,532 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 139.58 -4870.6 15298 -20168 -20168 -0.00057146 -0.00059051 0.00036193 80570 2024-05-07 21:32:23,864 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.165306 Performance: 64.565 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:32:32,604 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 140.45 -4424.7 15394 -19819 -19819 -0.00080005 -0.00057146 0.00049527 80803 2024-05-07 21:32:48,140 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.164933 Performance: 64.578 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:32:58,618 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 140.23 -4514.9 15369 -19884 -19884 -0.00083814 -0.00020954 0.00038097 80985 2024-05-07 21:33:14,151 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.169090 Performance: 64.582 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:33:21,823 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 143.09 -4148.8 15683 -19832 -19832 -0.00080005 -0.00075242 0.00060956 81138 2024-05-07 21:33:37,438 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.164392 Performance: 64.601 ns/day 0.372 hours/ns 3.739 steps/s 2024-05-07 21:33:59,974 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 140.61 -4784.4 15411 -20195 -20195 -0.00068099 -0.00068575 0.00060956 81285 2024-05-07 21:34:15,437 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.174225 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:34:24,636 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 139.01 -4798.3 15236 -20034 -20034 -0.00059051 -0.00045717 0.00026668 81502 2024-05-07 21:34:39,824 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.141635 Performance: 64.553 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:35:00,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 140.27 -4696.6 15373 -20070 -20070 -0.00060956 -0.00064766 0.00044764 81640 2024-05-07 21:35:21,232 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.143786 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:35:30,016 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 140.22 -4997.2 15368 -20365 -20365 -0.00047622 -0.00053336 -0.00030478 81791 2024-05-07 21:35:45,686 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.156786 Performance: 64.486 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-07 21:35:51,938 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 137.85 -5160.9 15109 -20270 -20270 -0.00040002 -0.00026668 -0.00015239 81918 2024-05-07 21:36:07,698 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.156960 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:36:14,047 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 140.67 -4777.3 15417 -20194 -20194 -0.00076195 -0.00076195 -0.00022858 82101 2024-05-07 21:36:29,957 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.160052 Performance: 64.536 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:36:35,464 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 140.22 -4504.9 15369 -19874 -19874 -0.00057146 -0.00060956 0.00045717 82299 2024-05-07 21:36:51,188 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.160089 Performance: 64.566 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:37:07,063 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 138.42 -5004.5 15171 -20175 -20175 -0.00057146 -0.00083814 -0.00020954 82460 2024-05-07 21:37:23,243 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.157491 Performance: 64.538 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:37:29,187 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 141.06 -4790.3 15461 -20251 -20251 -0.00053336 -0.00087624 0.00045717 82633 2024-05-07 21:37:45,095 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.168631 Performance: 64.564 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:38:08,798 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 140.57 -4800.8 15406 -20207 -20207 -0.00036193 -0.00062861 0.00034288 82798 2024-05-07 21:38:24,045 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.172855 Performance: 64.499 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:38:35,133 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 138.46 -4898.3 15176 -20074 -20074 -0.00045717 -0.00080005 -0.00060956 82981 2024-05-07 21:38:50,977 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.154217 Performance: 64.498 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:39:05,112 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 140.27 -4681.6 15374 -20056 -20056 -0.00040955 -0.00038097 7.6195e-05 83133 2024-05-07 21:39:21,506 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.156648 Performance: 64.478 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:39:27,227 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 140.23 -4663.6 15370 -20033 -20033 -0.00076195 -0.00038097 0.00064766 83321 2024-05-07 21:39:43,987 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.152768 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:39:53,171 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 140.22 -4379.4 15368 -19748 -19748 -0.00049527 -0.00057146 0.00059051 83498 2024-05-07 21:40:09,136 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.155728 Performance: 64.510 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:40:14,942 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 140.48 -4933.5 15396 -20330 -20330 -0.00089529 -0.00076195 0.00053336 83643 2024-05-07 21:40:33,149 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.160870 Performance: 64.525 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:40:39,030 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 141.4 -4580 15498 -20078 -20078 -0.00027621 -0.00038097 0.00038097 83828 2024-05-07 21:40:54,867 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.159888 Performance: 64.551 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:41:00,795 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 139.56 -4562.2 15295 -19858 -19858 -0.00041907 -0.00049527 -0.00053336 84046 2024-05-07 21:41:17,633 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.168925 Performance: 64.573 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:41:24,578 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 139.93 -4699.8 15337 -20036 -20036 -0.00034288 -0.0003524 7.6195e-05 84206 2024-05-07 21:41:38,998 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.150561 Performance: 64.601 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:41:46,837 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 141.57 -4594.4 15516 -20110 -20110 -0.0007429 -0.00053336 0.00045717 84334 2024-05-07 21:42:01,722 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.142380 Performance: 64.622 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:42:29,343 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 138.98 -4957.3 15232 -20189 -20189 -0.00053336 -0.00068575 0.00026668 84509 2024-05-07 21:42:45,584 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.162200 Performance: 64.532 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:43:00,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 140.54 -4665.4 15404 -20069 -20069 -0.00049527 -0.00064766 0.00053336 84720 2024-05-07 21:43:15,727 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.157959 Performance: 64.515 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-07 21:43:22,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 140.67 -4382.9 15418 -19800 -19800 -0.00049527 -0.00060956 3.8097e-05 84843 2024-05-07 21:43:38,647 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.156147 Performance: 64.535 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:43:49,419 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 140.84 -4637.7 15436 -20074 -20074 -0.00060956 -0.00080005 0.00059051 84984 2024-05-07 21:44:05,610 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.166394 Performance: 64.534 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-07 21:44:13,273 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 141.76 -4714.9 15537 -20252 -20252 -0.00072385 -0.00068575 -0.00013334 85183 2024-05-07 21:44:29,334 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.157423 Performance: 64.550 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:44:36,809 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 136.95 -5310.2 15010 -20320 -20320 -0.00087624 -0.00076195 -0.00030478 85346 2024-05-07 21:44:52,246 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.166161 Performance: 64.570 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:44:59,453 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 140.69 -4822.5 15420 -20243 -20243 -0.00075242 -0.000781 0.00076195 85546 2024-05-07 21:45:15,136 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.165600 Performance: 64.590 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:45:21,840 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 141.5 -4722.1 15508 -20230 -20230 -0.00099053 -0.00060956 0.00026668 85799 2024-05-07 21:45:37,272 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.155382 Performance: 64.614 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:45:44,396 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 138.75 -4983.6 15207 -20191 -20191 -0.0007048 -0.00046669 0.00038097 85916 2024-05-07 21:45:59,298 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.153962 Performance: 64.638 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:46:08,867 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 139.68 -4891.1 15309 -20200 -20200 -0.00053336 -0.00053336 0.00030478 86085 2024-05-07 21:46:24,066 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.153809 Performance: 64.648 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:46:52,167 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 140.13 -4726.1 15358 -20085 -20085 -0.00060956 -0.00051431 0.00034288 86260 2024-05-07 21:47:08,336 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.167803 Performance: 64.558 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:47:17,007 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 138.81 -4774.5 15213 -19988 -19988 -0.00040955 -0.0006667 0.00041907 86403 2024-05-07 21:47:33,481 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.151608 Performance: 64.566 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:47:42,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 139.14 -4781.7 15250 -20032 -20032 -0.00053336 -0.00013334 0.00047622 86637 2024-05-07 21:47:58,671 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.148214 Performance: 64.574 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:48:05,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 139.97 -4900.7 15341 -20242 -20242 -0.00083814 -0.00028573 0.0004286 86804 2024-05-07 21:48:21,662 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.152859 Performance: 64.594 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:48:28,197 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 142 -4482.2 15564 -20046 -20046 -0.00049527 -0.000781 0.00091434 87006 2024-05-07 21:48:44,057 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.149036 Performance: 64.616 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-07 21:48:51,389 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 139.26 -4845.3 15264 -20109 -20109 -0.00046669 -0.00088576 0.00091434 87177 2024-05-07 21:49:07,640 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.150069 Performance: 64.632 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-07 21:49:15,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 139.76 -4653.8 15318 -19972 -19972 -0.00076195 -0.00097148 0.00068575 87330 2024-05-07 21:49:30,752 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.151002 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:49:38,052 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 140.22 -4769.4 15369 -20138 -20138 -0.00082862 -0.0007429 0.00041907 87542 2024-05-07 21:49:54,142 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.159648 Performance: 64.667 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-07 21:50:01,275 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 140.9 -4861.4 15443 -20305 -20305 -0.00059051 -0.00034288 0.00080005 87645 2024-05-07 21:50:16,896 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.156135 Performance: 64.687 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-07 21:50:24,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 139.27 -5116.3 15265 -20381 -20381 -0.00062861 -0.00091434 0 87834 2024-05-07 21:50:39,473 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.155723 Performance: 64.708 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-07 21:51:04,459 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 136.66 -5462.5 14978 -20441 -20441 -0.00041907 -0.00081909 0.00051431 88057 2024-05-07 21:51:20,196 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.150660 Performance: 64.638 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-07 21:51:27,007 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 141.58 -4772 15517 -20289 -20289 -0.00051431 -0.00014287 0.00053336 88282 2024-05-07 21:51:42,867 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.156815 Performance: 64.658 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-07 21:51:50,659 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 137.05 -5325.6 15021 -20347 -20347 -0.00037145 -0.00099053 0.00040002 88414 2024-05-07 21:52:06,379 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.158688 Performance: 64.674 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-07 21:52:12,597 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 136.38 -5327.8 14947 -20275 -20275 -0.00011429 -0.00056194 0.00041907 88603 2024-05-07 21:52:28,377 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.154053 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-07 21:52:35,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 139.42 -4582.6 15280 -19863 -19863 -0.00046669 -0.00021906 0.00030478 88811 2024-05-07 21:52:51,025 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.150110 Performance: 64.718 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-07 21:53:07,552 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 137.62 -4904.7 15083 -19988 -19988 -0.00082862 -0.0010858 0.00045717 88896 2024-05-07 21:53:23,101 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.151993 Performance: 64.691 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-07 21:53:33,909 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 139.83 -4432.2 15325 -19757 -19757 -0.00049527 -0.00053813 0.00030478 89045 2024-05-07 21:53:48,924 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.152928 Performance: 64.696 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-07 21:54:00,143 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 138.11 -4601.7 15137 -19738 -19738 -0.00040002 -0.00041907 -9.5243e-05 89278 2024-05-07 21:54:15,796 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.153199 Performance: 64.695 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-07 21:54:26,324 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 139.63 -4825.2 15304 -20129 -20129 -0.00057146 -0.00038097 0.00064766 89388 2024-05-07 21:54:42,300 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.156787 Performance: 64.696 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-07 21:55:05,651 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 139.86 -4838.8 15329 -20168 -20168 -0.00041907 -0.00057146 0.00041907 89584 2024-05-07 21:55:30,042 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.148545 Performance: 64.592 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-07 21:55:43,809 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 142.54 -4647.1 15623 -20270 -20270 -0.00057146 -0.00053336 0.00057146 89718 2024-05-07 21:55:59,466 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.160642 Performance: 64.579 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:56:11,315 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 141.07 -4971.9 15462 -20434 -20434 -0.00053336 -0.00093339 0.00030478 89899 2024-05-07 21:56:27,418 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.157780 Performance: 64.573 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-07 21:56:39,828 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 141.46 -4799.6 15504 -20304 -20304 -0.00053336 -0.00057146 0.00041907 90084 2024-05-07 21:56:55,655 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.150831 Performance: 64.566 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-07 21:57:15,205 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 138.97 -5240.6 15231 -20472 -20472 -0.00060956 -0.00046669 0.00041907 90214 2024-05-07 21:57:31,612 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.164238 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-07 21:57:45,562 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 140.41 -4935.9 15390 -20325 -20325 -0.0007048 -0.00049527 0.00053336 90366 2024-05-07 21:58:04,764 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.155091 Performance: 64.490 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-07 21:58:18,245 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 138.5 -4979.6 15180 -20159 -20159 -0.00057146 -0.00065718 0.00034288 90532 2024-05-07 21:58:34,607 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.158141 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:58:46,060 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 141.25 -4444.3 15482 -19926 -19926 -0.00049527 -0.0007048 0.00053336 90727 2024-05-07 21:59:02,207 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.159860 Performance: 64.471 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-07 21:59:57,573 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 140.71 -4601.3 15421 -20023 -20023 -0.00076195 -0.00076195 0.00030478 90847 2024-05-07 22:00:13,023 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.152429 Performance: 64.259 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-07 22:00:25,106 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 140.94 -4459.5 15447 -19907 -19907 -0.00057146 -0.00062861 0.0007429 91065 2024-05-07 22:00:45,083 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.164055 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-07 22:00:58,207 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 139.9 -4651.9 15334 -19985 -19985 -0.0010953 -0.00087624 0.00045717 91243 2024-05-07 22:01:14,105 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.161198 Performance: 64.224 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-07 22:01:25,471 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 140.92 -4646.2 15445 -20091 -20091 -0.00045717 -0.0007048 0.00064766 91412 2024-05-07 22:01:44,790 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.171614 Performance: 64.206 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-07 22:02:03,199 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 137.88 -4984.8 15112 -20097 -20097 -0.00045717 -0.00064766 0.00022858 91585 2024-05-07 22:02:19,214 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.148726 Performance: 64.170 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-07 22:02:32,839 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 139.64 -5014.4 15305 -20319 -20319 -0.00034288 -0.00036193 0.0007048 91783 2024-05-07 22:02:48,484 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.147096 Performance: 64.159 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-07 22:03:01,821 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 140.44 -4679.8 15393 -20073 -20073 -0.00064766 -0.00086672 0.00041907 91892 2024-05-07 22:03:17,518 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.155408 Performance: 64.149 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-07 22:03:47,643 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 138.57 -5034 15187 -20221 -20221 -0.00057146 -0.00034288 0.00089767 92115 2024-05-07 22:04:03,490 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.143171 Performance: 64.059 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-07 22:04:23,413 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 139.46 -4679.6 15285 -19964 -19964 -0.00011429 -0.00076195 0.00051431 92289 2024-05-07 22:04:38,955 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.148879 Performance: 64.019 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-07 22:04:50,462 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 139.8 -4825.7 15322 -20148 -20148 -0.00030478 -0.00087624 0.00045717 92480 2024-05-07 22:05:05,982 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.158917 Performance: 64.019 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-07 22:05:15,691 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 139.91 -4976.1 15334 -20310 -20310 -0.00053336 -0.00068575 0.00068575 92666 2024-05-07 22:05:31,726 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.158788 Performance: 64.025 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-07 22:05:41,136 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 138.69 -5154.4 15201 -20355 -20355 0.00010477 -0.00027621 0.00045717 92850 2024-05-07 22:05:57,225 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.154062 Performance: 64.032 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-07 22:06:07,754 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 140.61 -4901 15411 -20312 -20312 -0.00045717 -0.00072385 0.00038097 93066 2024-05-07 22:06:24,925 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.150496 Performance: 64.028 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-07 22:06:41,186 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 140.92 -4862.9 15445 -20308 -20308 -0.00056194 -0.00060956 0.00047622 93230 2024-05-07 22:06:56,347 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.172352 Performance: 64.008 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-07 22:07:09,465 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 139.92 -4804.7 15335 -20140 -20140 -0.00080005 -0.00067623 0.00043812 93396 2024-05-07 22:07:26,276 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.159750 Performance: 63.994 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-07 22:07:46,067 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 139.55 -4864.1 15295 -20159 -20159 -0.00041907 -0.00053813 0.00080005 93585 2024-05-07 22:08:01,438 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.159442 Performance: 63.957 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-07 22:08:29,346 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 139.99 -4835.1 15343 -20178 -20178 -0.0006667 -0.00049527 0.0006667 93808 2024-05-07 22:08:44,456 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.153483 Performance: 63.883 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-07 22:08:56,810 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 139.44 -5255.7 15283 -20538 -20538 -0.00052384 -0.00034288 0.00023811 93920 2024-05-07 22:09:11,781 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.139934 Performance: 63.882 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-07 22:09:28,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 140.06 -5063.8 15350 -20414 -20414 -0.00040002 -0.00051431 0.00068575 94141 2024-05-07 22:09:44,261 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.155591 Performance: 63.857 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-07 22:09:51,717 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 137.91 -4830.6 15115 -19946 -19946 -0.0007429 -0.00087624 0.00041907 94329 2024-05-07 22:10:10,678 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.153039 Performance: 63.860 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-07 22:10:23,532 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 139.47 -4868.2 15286 -20154 -20154 -0.00036193 -0.00068575 0.00064766 94489 2024-05-07 22:10:39,195 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.155250 Performance: 63.853 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-07 22:10:47,558 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 139.41 -4945.4 15279 -20225 -20225 -0.00049527 -0.0007048 0.0006667 94647 2024-05-07 22:11:03,108 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.155490 Performance: 63.867 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-07 22:11:09,110 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 138.5 -4971 15179 -20150 -20150 -0.00043812 -0.00040002 0.00038097 94812 2024-05-07 22:11:26,971 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.164150 Performance: 63.882 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-07 22:11:35,818 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 140.64 -5091.2 15414 -20505 -20505 -0.00049527 -0.00091434 0.00041907 94924 2024-05-07 22:11:51,635 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.162890 Performance: 63.893 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-07 22:12:16,130 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 142.16 -4479.8 15581 -20061 -20061 -0.00057146 -0.00040002 0.00053336 95127 2024-05-07 22:12:31,787 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.158353 Performance: 63.833 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-07 22:12:47,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 138.83 -5070.5 15216 -20286 -20286 -0.00040002 -0.00038097 0.00076195 95321 2024-05-07 22:13:03,975 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.162494 Performance: 63.810 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-07 22:13:12,846 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 140.75 -4796.8 15427 -20223 -20223 -0.00020954 -0.00060956 0.00083814 95529 2024-05-07 22:13:28,660 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.166374 Performance: 63.821 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-07 22:13:36,821 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 141.78 -4508.2 15540 -20048 -20048 -0.00089529 -0.00053336 0.0007048 95690 2024-05-07 22:13:52,191 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.154702 Performance: 63.837 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-07 22:14:06,940 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 139.64 -5015.7 15305 -20321 -20321 -0.00045717 -0.00060956 0.00047146 95773 2024-05-07 22:14:22,881 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.156962 Performance: 63.821 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-07 22:14:30,181 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 141.41 -4817.8 15499 -20316 -20316 -0.00060956 -0.00045717 0.00051431 95952 2024-05-07 22:14:46,469 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.157685 Performance: 63.836 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-07 22:14:54,141 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 139.71 -4929.3 15312 -20241 -20241 -0.00076195 -0.00038097 0.00038097 96111 2024-05-07 22:15:09,671 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.153694 Performance: 63.854 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-07 22:15:20,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 140.65 -4968.2 15415 -20383 -20383 -0.00096196 -0.00045717 0.0006667 96303 2024-05-07 22:15:35,221 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.153221 Performance: 63.860 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-07 22:15:56,399 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 139.65 -4734.4 15305 -20040 -20040 -0.00041907 -0.00034288 0.00049527 96507 2024-05-07 22:16:12,075 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.144166 Performance: 63.817 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-07 22:16:41,964 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 140.58 -4859.2 15408 -20267 -20267 -0.00069528 -0.00073337 0.00085719 96689 2024-05-07 22:16:57,911 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.148010 Performance: 63.733 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-07 22:17:09,865 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 139.68 -4771.2 15309 -20080 -20080 -0.00056194 -0.00079052 0.00053336 96866 2024-05-07 22:17:25,737 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.155139 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-07 22:17:41,698 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 139.55 -5002.4 15295 -20297 -20297 -0.00060956 -0.00071433 0.00059051 97022 2024-05-07 22:17:57,357 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.145926 Performance: 63.710 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-07 22:18:21,509 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 139.62 -4872 15303 -20175 -20175 -0.00045717 -0.00076195 0.00036193 97255 2024-05-07 22:18:36,848 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.148179 Performance: 63.656 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:19:10,706 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 141.07 -4787.6 15461 -20249 -20249 -0.00068575 -0.00087624 0.00076195 97437 2024-05-07 22:19:26,769 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.142849 Performance: 63.556 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:19:37,335 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 138.61 -5008.5 15191 -20200 -20200 -0.00034288 -0.00076195 0.00030478 97612 2024-05-07 22:19:54,576 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.154519 Performance: 63.553 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:20:05,621 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 138.62 -5036.5 15193 -20229 -20229 -0.00060956 -0.00057146 0.00038097 97789 2024-05-07 22:20:21,061 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.160996 Performance: 63.556 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:20:45,144 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 139.25 -4588.4 15262 -19851 -19851 -0.00034288 -0.0007048 0.00057146 98044 2024-05-07 22:21:00,681 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.139786 Performance: 63.502 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-07 22:21:18,384 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 140.52 -4704.1 15402 -20106 -20106 -0.00027621 -0.00026668 0.0007048 98203 2024-05-07 22:21:34,385 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.165733 Performance: 63.474 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-07 22:21:38,556 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 139.62 -4609 15303 -19912 -19912 -0.00071433 -0.00024763 0.00060956 98378 2024-05-07 22:21:56,373 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.164885 Performance: 63.497 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-07 22:22:04,150 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 141.11 -4902.2 15465 -20367 -20367 -0.00053336 -0.00045717 0.00057146 98506 2024-05-07 22:22:19,793 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.160211 Performance: 63.513 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:22:29,578 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 138.71 -5311.5 15202 -20514 -20514 -7.6195e-05 -0.00038097 0.00033335 98694 2024-05-07 22:22:44,385 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.167330 Performance: 63.524 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:22:55,816 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 139.65 -5257.6 15306 -20564 -20564 -0.00083814 -0.00064766 0.00026668 98855 2024-05-07 22:23:11,069 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.155134 Performance: 63.527 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:23:19,385 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 142.5 -4854.8 15618 -20473 -20473 -0.00057146 -0.00053336 0.0007048 99088 2024-05-07 22:23:36,009 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.163965 Performance: 63.536 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-07 22:23:40,709 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 139.62 -5034.1 15303 -20337 -20337 -0.00051431 -0.00080005 0.00062861 99259 2024-05-07 22:23:57,929 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.155124 Performance: 63.559 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:24:08,026 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 141.2 -5240.5 15476 -20716 -20716 -0.00049527 -0.00045717 0.00095243 99396 2024-05-07 22:24:23,986 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.144814 Performance: 63.564 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:24:37,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 140.1 -5033.5 15355 -20388 -20388 0.00032383 -0.00045717 0.00055241 99605 2024-05-07 22:24:56,304 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.159158 Performance: 63.542 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-07 22:25:19,300 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 139.13 -5569.1 15249 -20818 -20818 -0.00064766 -0.0006667 0.00058099 99720 2024-05-07 22:25:36,072 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.168527 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-07 22:25:42,952 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 138.94 -5215.2 15228 -20444 -20444 -0.00032383 -0.00060956 0.00068575 99972 2024-05-07 22:25:59,270 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.149144 Performance: 63.505 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-07 22:26:07,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 138.68 -5255.4 15199 -20454 -20454 -0.0006667 -0.0004286 0.000781 1.0023e+05 2024-05-07 22:26:23,469 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.143522 Performance: 63.518 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:26:35,081 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 138.93 -5036.3 15227 -20264 -20264 -0.00041907 -0.00030478 0.00049527 1.0038e+05 2024-05-07 22:26:50,942 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.157853 Performance: 63.517 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:27:01,508 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 139.26 -5426 15263 -20689 -20689 -1.9049e-05 -0.00030478 0.00045717 1.0056e+05 2024-05-07 22:27:17,113 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.157021 Performance: 63.521 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:27:25,177 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 142.52 -4725.7 15620 -20346 -20346 -0.00053336 -0.00041907 0.0007429 1.0074e+05 2024-05-07 22:27:40,973 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.153957 Performance: 63.536 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-07 22:27:47,772 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 140.37 -5291.3 15385 -20677 -20677 -0.00045717 -0.00044764 0.00045241 1.0091e+05 2024-05-07 22:28:02,670 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.156717 Performance: 63.559 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:28:09,266 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 141.33 -5101.3 15490 -20592 -20592 -0.00045717 -0.00049527 0.0007048 1.0109e+05 2024-05-07 22:28:25,095 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.151865 Performance: 63.579 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-07 22:28:35,413 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 139.34 -5161.7 15272 -20434 -20434 -0.00097148 -0.00041907 0.00076195 1.0134e+05 2024-05-07 22:28:50,952 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.159006 Performance: 63.585 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:29:16,646 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 143.18 -4681 15693 -20374 -20374 -0.00038097 -0.00087624 0.00049527 1.0154e+05 2024-05-07 22:29:32,346 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.164459 Performance: 63.525 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-07 22:29:39,690 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 140.33 -4852.2 15381 -20233 -20233 -0.00053336 -0.00083814 0.00053336 1.0174e+05 2024-05-07 22:29:55,258 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.160014 Performance: 63.543 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-07 22:30:04,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 138.91 -5040 15225 -20265 -20265 -0.00040002 -0.00057146 0.00083814 1.0197e+05 2024-05-07 22:30:19,576 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.163090 Performance: 63.555 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-07 22:30:27,635 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 140.28 -5092.4 15375 -20467 -20467 -0.00083814 -0.00041907 0.00064766 1.0212e+05 2024-05-07 22:30:43,116 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.165531 Performance: 63.570 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-07 22:30:51,641 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 140.03 -5020.4 15348 -20368 -20368 -0.00082862 -0.00041907 0.00089529 1.0231e+05 2024-05-07 22:31:07,226 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.150889 Performance: 63.583 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:31:15,463 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 140.62 -4866 15412 -20278 -20278 -0.00055241 -0.00057146 0.00038097 1.0245e+05 2024-05-07 22:31:30,920 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.145015 Performance: 63.597 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:31:36,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 141.46 -4502.7 15504 -20007 -20007 -0.00072385 -0.00092386 0.00062861 1.0259e+05 2024-05-07 22:31:54,413 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.148347 Performance: 63.613 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:32:01,512 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 140.23 -4962 15369 -20331 -20331 -0.00059051 -0.00064766 0.00072385 1.0273e+05 2024-05-07 22:32:17,202 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.164398 Performance: 63.631 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-07 22:32:23,938 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 140.66 -5088.2 15416 -20504 -20504 -0.00060003 -0.00053336 0.00053336 1.0293e+05 2024-05-07 22:32:39,095 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.159054 Performance: 63.653 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:32:46,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 140.08 -4992 15353 -20345 -20345 -0.00053336 -0.00067623 0.00045717 1.0312e+05 2024-05-07 22:33:02,231 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.156245 Performance: 63.669 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:33:36,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 139.89 -4983.3 15332 -20316 -20316 -0.00072385 -0.00053336 0.00083814 1.0326e+05 2024-05-07 22:33:53,119 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.161577 Performance: 63.571 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-07 22:34:01,338 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 139.61 -4819.4 15302 -20121 -20121 -6.667e-05 -0.00087624 0.00072385 1.0349e+05 2024-05-07 22:34:16,632 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.157320 Performance: 63.586 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:34:23,337 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 139.21 -4993.7 15258 -20251 -20251 -0.00088576 -0.000781 0.00093339 1.0361e+05 2024-05-07 22:34:38,606 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.156978 Performance: 63.608 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:34:46,275 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 142.44 -4788.5 15611 -20400 -20400 -0.00062861 -0.00069052 0.0007048 1.0382e+05 2024-05-07 22:35:01,721 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.158420 Performance: 63.624 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-07 22:35:09,721 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 140.56 -4619.5 15405 -20025 -20025 -0.00033335 -0.00083814 0.00099053 1.0397e+05 2024-05-07 22:35:25,142 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.168171 Performance: 63.640 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-07 22:35:31,975 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 139.6 -5003.8 15300 -20304 -20304 -0.00048574 -0.00072385 0.00059051 1.041e+05 2024-05-07 22:35:47,666 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.160540 Performance: 63.659 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:35:59,062 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 138.7 -5216.6 15202 -20418 -20418 -0.00060956 -0.00038097 0.00036193 1.0431e+05 2024-05-07 22:36:13,341 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.149016 Performance: 63.665 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:36:26,879 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 140.56 -4760.1 15406 -20166 -20166 -0.00030478 -0.00064766 0.00047622 1.0446e+05 2024-05-07 22:36:42,299 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.151640 Performance: 63.657 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:36:53,546 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 139.55 -4641.1 15295 -19936 -19936 -0.00036193 -0.00051431 0.00057146 1.0474e+05 2024-05-07 22:37:10,763 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.162313 Performance: 63.652 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:37:38,546 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 139.11 -5029.6 15247 -20277 -20277 -0.00057146 -0.0007048 0.00026668 1.0487e+05 2024-05-07 22:37:54,561 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.159152 Performance: 63.584 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:38:09,677 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 140.67 -4652.3 15417 -20070 -20070 -0.00064766 -0.00068575 0.00061908 1.0504e+05 2024-05-07 22:38:25,740 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.148721 Performance: 63.568 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-07 22:38:36,605 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 140.04 -4553.1 15348 -19901 -19901 -0.00034288 -0.00040002 0.00060956 1.052e+05 2024-05-07 22:38:52,292 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.146174 Performance: 63.571 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-07 22:38:59,786 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 139.26 -4794 15263 -20057 -20057 -0.00038097 -0.00038097 0.00080005 1.0533e+05 2024-05-07 22:39:15,480 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.142747 Performance: 63.587 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:39:23,292 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 139.98 -4630 15342 -19972 -19972 -0.00038097 -0.00062861 0.00062861 1.0552e+05 2024-05-07 22:39:38,945 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.143347 Performance: 63.602 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:39:46,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 139.25 -4959.5 15263 -20222 -20222 -0.00061432 -0.00041907 0.00067623 1.0571e+05 2024-05-07 22:40:02,569 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.157467 Performance: 63.616 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:40:10,652 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 139.75 -4778 15317 -20095 -20095 -0.00052384 -0.00065718 0.00060956 1.0592e+05 2024-05-07 22:40:25,780 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.141563 Performance: 63.632 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-07 22:40:32,750 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 139.6 -4874.3 15300 -20175 -20175 -0.00024763 -0.0007048 0.0007429 1.061e+05 2024-05-07 22:40:48,448 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.150615 Performance: 63.650 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-07 22:40:55,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 139.27 -5184 15264 -20448 -20448 -0.00057146 -0.00060956 0.0007429 1.0627e+05 2024-05-07 22:41:10,691 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.159804 Performance: 63.670 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:41:19,474 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 138.72 -5322.5 15204 -20526 -20526 -0.00041907 -0.00041907 0.00055241 1.0642e+05 2024-05-07 22:41:43,269 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.164262 Performance: 63.648 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-07 22:42:13,066 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 138.92 -5159.5 15226 -20385 -20385 -0.00040002 -0.00089529 0.00091434 1.0662e+05 2024-05-07 22:42:28,175 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.158493 Performance: 63.577 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-07 22:42:35,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 139.9 -5413.3 15333 -20746 -20746 -0.00080957 -0.00049527 0.00072385 1.0673e+05 2024-05-07 22:42:51,025 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.163720 Performance: 63.594 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-07 22:42:58,665 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 140.06 -4777.4 15351 -20128 -20128 -0.00064766 -0.00083814 0.00037621 1.0699e+05 2024-05-07 22:43:14,211 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.157241 Performance: 63.610 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:43:19,490 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 139.73 -4984.6 15315 -20299 -20299 -0.00060956 -0.00064766 0.00087624 1.0717e+05 2024-05-07 22:43:37,335 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.158532 Performance: 63.626 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-07 22:43:46,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 142.08 -4581.8 15572 -20154 -20154 -0.00081909 -0.00060956 0.00053336 1.0733e+05 2024-05-07 22:44:01,567 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.166320 Performance: 63.638 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-07 22:44:09,530 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 143.13 -4537.9 15687 -20225 -20225 -0.00045717 -0.00030478 0.00076195 1.0749e+05 2024-05-07 22:44:25,024 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.162892 Performance: 63.652 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:44:33,172 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 141.35 -4606.4 15492 -20098 -20098 -0.00049527 -0.00040002 0.00030478 1.077e+05 2024-05-07 22:44:48,033 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.159222 Performance: 63.669 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:44:57,340 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 142.74 -4637.8 15645 -20282 -20282 -0.00062861 -0.00068575 0.00081909 1.0784e+05 2024-05-07 22:45:12,920 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.162897 Performance: 63.678 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:45:20,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 140.41 -4928.6 15389 -20317 -20317 -0.00045717 -0.00045717 0.00057146 1.0802e+05 2024-05-07 22:45:36,126 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.191619 Performance: 63.693 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-07 22:45:57,933 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 140.63 -4830.3 15413 -20243 -20243 -0.00060956 -0.00091434 0.00068575 1.0819e+05 2024-05-07 22:46:13,784 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.161663 Performance: 63.652 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:46:27,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 141 -4926.3 15454 -20380 -20380 -0.00041907 -0.00049527 0.00057146 1.0841e+05 2024-05-07 22:46:46,015 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.149503 Performance: 63.632 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-07 22:46:53,012 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 140.59 -4702.3 15409 -20111 -20111 -0.00048574 -0.00068575 0.0007429 1.0861e+05 2024-05-07 22:47:08,697 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.146183 Performance: 63.649 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-07 22:47:16,824 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 137.59 -5170.6 15080 -20251 -20251 7.6195e-05 -0.00077147 0.00036193 1.0878e+05 2024-05-07 22:47:32,540 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.156443 Performance: 63.662 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-07 22:47:39,751 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 141.69 -4660.6 15529 -20190 -20190 0.00013334 -0.00060956 0.00051431 1.0898e+05 2024-05-07 22:47:55,400 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.154405 Performance: 63.679 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:48:04,316 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 139.64 -4981.6 15305 -20287 -20287 -0.00061908 -0.00041907 0.00038097 1.0919e+05 2024-05-07 22:48:19,288 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.140995 Performance: 63.692 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-07 22:48:30,711 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 139.21 -4936.9 15257 -20194 -20194 -0.00041907 -0.00030478 0.00093339 1.0933e+05 2024-05-07 22:48:46,308 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.133745 Performance: 63.692 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-07 22:48:55,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 138.94 -5155.2 15229 -20384 -20384 -0.00024763 -0.00064766 0.00053336 1.0951e+05 2024-05-07 22:49:12,025 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.135882 Performance: 63.698 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-07 22:49:18,972 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 138.16 -5615.5 15143 -20758 -20758 -0.00053336 -0.00041907 0.00049527 1.0964e+05 2024-05-07 22:49:35,059 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.149106 Performance: 63.714 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-07 22:49:42,229 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 139.91 -5458 15334 -20792 -20792 -0.00026668 -0.0007429 0.00091434 1.0979e+05 2024-05-07 22:49:58,417 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.145893 Performance: 63.728 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-07 22:50:04,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 140.14 -5283.6 15360 -20643 -20643 -0.00068575 -0.00053336 0.00030478 1.1001e+05 2024-05-07 22:50:22,454 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.156578 Performance: 63.740 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-07 22:50:31,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 138.53 -5042 15183 -20225 -20225 -0.00076195 -0.00055241 0.00057146 1.1018e+05 2024-05-07 22:50:47,277 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.140134 Performance: 63.749 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-07 22:50:57,919 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 137.69 -5190.8 15091 -20282 -20282 -0.00049527 -0.00068575 0.00076195 1.1035e+05 2024-05-07 22:51:13,563 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.153719 Performance: 63.752 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-07 22:51:21,736 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 141.55 -4776.3 15514 -20290 -20290 -0.00030478 -0.00080005 0.00041907 1.1052e+05 2024-05-07 22:51:37,231 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.149859 Performance: 63.766 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-07 22:52:13,535 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 141.58 -4916.5 15517 -20433 -20433 -0.00034288 -0.00045717 0.00053336 1.107e+05 2024-05-07 22:52:27,798 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.133034 Performance: 63.675 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-07 22:52:58,026 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 139.57 -4922.3 15297 -20219 -20219 -0.00045717 -0.00091434 0.00022858 1.109e+05 2024-05-07 22:53:14,550 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.145360 Performance: 63.600 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:53:25,522 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 140.88 -5064 15441 -20505 -20505 7.6195e-05 -0.00047622 0.00072385 1.1107e+05 2024-05-07 22:53:41,016 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.147425 Performance: 63.602 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:53:50,533 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 140.68 -5107.6 15419 -20527 -20527 -0.00020954 -0.00073337 0.00047622 1.1126e+05 2024-05-07 22:54:06,296 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.134194 Performance: 63.610 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-07 22:54:51,411 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 139.97 -5090.8 15341 -20432 -20432 0.00015239 -0.00076195 0.00051431 1.1144e+05 2024-05-07 22:55:07,183 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.156532 Performance: 63.481 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-07 22:55:39,609 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 144.56 -4416.5 15844 -20261 -20261 -0.00051431 -0.00028573 0.00045717 1.1168e+05 2024-05-07 22:55:57,212 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.160039 Performance: 63.394 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-07 22:56:14,870 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 138.83 -5089.6 15216 -20306 -20306 -0.00038097 -0.00083814 0.0007048 1.1186e+05 2024-05-07 22:56:30,282 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.155366 Performance: 63.372 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-07 22:56:48,602 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 136.59 -5147.4 14970 -20118 -20118 -0.00087624 -0.00085719 0.00059051 1.1204e+05 2024-05-07 22:57:05,025 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.154037 Performance: 63.344 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-07 22:57:25,682 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 141.2 -4961.7 15476 -20438 -20438 -0.0007429 -0.00076195 0.00064766 1.122e+05 2024-05-07 22:57:49,757 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.156489 Performance: 63.278 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-07 22:58:01,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 139.97 -4764.4 15341 -20105 -20105 -0.00072385 -0.00068099 0.00076195 1.1241e+05 2024-05-07 22:58:17,571 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.161509 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-07 22:58:25,732 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 140.58 -4888.1 15408 -20296 -20296 -0.00045717 -0.00085719 0.00040002 1.1254e+05 2024-05-07 22:58:41,684 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.162281 Performance: 63.288 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-07 22:58:52,093 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 141.53 -4519.7 15512 -20031 -20031 -0.00041907 -0.00038097 -0.00030478 1.1275e+05 2024-05-07 22:59:07,338 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.154071 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-07 22:59:14,903 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 138.06 -5186.7 15132 -20318 -20318 -0.00060956 -0.0010858 0.00059051 1.1291e+05 2024-05-07 22:59:30,638 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.156324 Performance: 63.309 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-07 22:59:38,417 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 139.68 -5119.4 15309 -20428 -20428 -0.00034288 -0.00091434 0.00028573 1.1309e+05 2024-05-07 22:59:53,773 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.162544 Performance: 63.325 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:00:01,817 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 137.51 -5436.7 15071 -20508 -20508 -0.00050479 -0.00057146 -0.00026668 1.1327e+05 2024-05-07 23:00:18,128 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.152329 Performance: 63.336 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:00:25,112 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 140.89 -4932.4 15441 -20374 -20374 -0.00087624 -0.0010096 -0.00022858 1.1349e+05 2024-05-07 23:00:41,270 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.167069 Performance: 63.351 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-07 23:00:48,317 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 139.38 -5199.3 15276 -20476 -20476 -0.00045717 -0.00045717 -0.00045717 1.1366e+05 2024-05-07 23:01:05,325 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.163777 Performance: 63.363 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-07 23:01:29,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 140.99 -4934.1 15453 -20387 -20387 -0.00084767 -0.00041907 -0.00053336 1.1386e+05 2024-05-07 23:01:45,797 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.162731 Performance: 63.314 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-07 23:01:51,899 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 141.37 -4687.5 15494 -20182 -20182 -0.000781 -0.00068575 0.00060956 1.14e+05 2024-05-07 23:02:07,483 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.157227 Performance: 63.335 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:02:13,652 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 138.55 -5059 15185 -20244 -20244 -0.00053336 -0.00057146 0.00019049 1.1418e+05 2024-05-07 23:02:29,682 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.158090 Performance: 63.354 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-07 23:02:38,451 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 137.97 -5067.5 15121 -20189 -20189 -0.0006667 -0.00038097 0.00052384 1.1438e+05 2024-05-07 23:02:54,189 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.153921 Performance: 63.364 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-07 23:03:02,700 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 140.79 -4512.5 15430 -19943 -19943 -0.00094767 -0.00049527 0 1.1457e+05 2024-05-07 23:03:18,906 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.149233 Performance: 63.374 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-07 23:03:28,827 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 139.29 -4796.5 15267 -20063 -20063 -0.00062861 -0.00041907 0.00058099 1.1469e+05 2024-05-07 23:03:44,067 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.136571 Performance: 63.381 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-07 23:03:52,657 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 138.27 -4811.5 15155 -19966 -19966 -0.00029525 -0.00064766 0.00032383 1.1492e+05 2024-05-07 23:04:08,236 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.141987 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-07 23:04:18,098 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 140 -4643.7 15344 -19987 -19987 -0.00049527 -0.00072385 0.00041907 1.1511e+05 2024-05-07 23:04:33,470 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.160451 Performance: 63.400 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-07 23:04:43,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 138.49 -4986.1 15178 -20164 -20164 -0.00049527 -0.00068575 0.00028573 1.152e+05 2024-05-07 23:04:58,783 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.149152 Performance: 63.407 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-07 23:05:05,456 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 139.56 -4742.7 15296 -20039 -20039 -0.00093339 -0.000781 0.00045717 1.1539e+05 2024-05-07 23:05:20,798 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.144241 Performance: 63.427 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-07 23:05:30,863 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 138.44 -4929.4 15173 -20103 -20103 -0.00053336 -0.0010667 0.00062861 1.1554e+05 2024-05-07 23:05:46,598 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.146309 Performance: 63.432 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-07 23:05:50,746 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 139.78 -4670 15320 -19990 -19990 -0.00022858 -0.00068575 0.00040002 1.1572e+05 2024-05-07 23:06:09,066 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.153699 Performance: 63.449 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-07 23:06:51,566 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 139.36 -5049.8 15274 -20323 -20323 -0.00045717 -0.00073337 0.00030478 1.1588e+05 2024-05-07 23:07:07,263 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.153897 Performance: 63.336 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:07:16,826 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 141.13 -4801.2 15469 -20270 -20270 -0.00065718 -0.0010667 0.00045717 1.1606e+05 2024-05-07 23:07:36,085 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.181868 Performance: 63.331 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:07:44,596 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 138.97 -5111.5 15231 -20343 -20343 -0.00030478 -0.00043812 7.6195e-05 1.162e+05 2024-05-07 23:08:00,357 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.171344 Performance: 63.342 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-07 23:08:09,708 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 137.98 -5270.2 15123 -20393 -20393 -0.00076195 -0.00064766 0.00057146 1.164e+05 2024-05-07 23:08:24,915 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.153403 Performance: 63.352 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-07 23:08:29,620 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 139.6 -5037.2 15301 -20338 -20338 -0.00057146 -0.00053336 0.00030478 1.1654e+05 2024-05-07 23:08:47,308 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.158690 Performance: 63.369 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-07 23:08:53,946 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 139.52 -5036.6 15292 -20329 -20329 -0.00032383 -0.00060956 0.00013334 1.1672e+05 2024-05-07 23:09:08,104 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.148555 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-07 23:09:14,972 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 139.17 -4907.5 15254 -20161 -20161 -0.00083814 -0.00041907 -0.00045717 1.1693e+05 2024-05-07 23:09:30,563 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.150936 Performance: 63.410 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-07 23:09:39,564 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 142.89 -4759.1 15661 -20420 -20420 -0.00040002 -0.00051431 0.00022858 1.1708e+05 2024-05-07 23:09:54,421 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.139730 Performance: 63.422 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-07 23:10:03,025 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 137.79 -5397.9 15102 -20500 -20500 -0.00019049 -0.00030478 0.00016191 1.1725e+05 2024-05-07 23:10:18,962 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.145026 Performance: 63.432 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-07 23:10:44,954 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 141.75 -4857.4 15536 -20394 -20394 -0.00049527 -0.00068575 0.00071433 1.1747e+05 2024-05-07 23:11:01,161 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.161129 Performance: 63.378 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-07 23:11:35,294 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 141.06 -5052.8 15460 -20513 -20513 -0.000781 -0.00024763 0.00049527 1.1762e+05 2024-05-07 23:11:52,628 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.166217 Performance: 63.291 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-07 23:11:59,777 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 141.39 -5124 15497 -20621 -20621 -0.0007048 -0.00067623 0.00068575 1.1779e+05 2024-05-07 23:12:14,859 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.164650 Performance: 63.310 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-07 23:12:23,413 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 140.47 -4804.1 15395 -20199 -20199 -0.0006667 -0.00076195 0.00055241 1.1801e+05 2024-05-07 23:12:38,151 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.156252 Performance: 63.324 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:12:47,712 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 140.21 -4718.7 15368 -20086 -20086 -0.00015239 -0.00076195 0.00025716 1.1821e+05 2024-05-07 23:13:03,065 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.162691 Performance: 63.332 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:13:11,563 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 139.65 -5169.9 15306 -20476 -20476 -0.00099053 -0.00044764 0.00032383 1.1832e+05 2024-05-07 23:13:30,002 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.155465 Performance: 63.334 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-07 23:14:15,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 142.3 -4680.9 15596 -20277 -20277 -0.00048574 -0.00045717 0.00038097 1.1851e+05 2024-05-07 23:14:31,461 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.147312 Performance: 63.212 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-07 23:14:41,589 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 137.91 -4973.5 15116 -20089 -20089 -0.00067623 -0.00064766 0.00057146 1.1869e+05 2024-05-07 23:14:57,008 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.141805 Performance: 63.218 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-07 23:15:05,457 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 139.67 -4825.1 15308 -20133 -20133 -0.00049527 -0.00068575 0.00059051 1.1887e+05 2024-05-07 23:15:20,350 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.146061 Performance: 63.233 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-07 23:15:26,259 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 140.22 -5060.8 15368 -20429 -20429 -0.00030478 -0.00049527 3.8097e-05 1.1902e+05 2024-05-07 23:15:42,733 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.164895 Performance: 63.250 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-07 23:16:19,365 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 141.92 -5093.4 15555 -20648 -20648 -0.00091434 -0.00064766 0.00047622 1.1922e+05 2024-05-07 23:16:34,915 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.156773 Performance: 63.162 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-07 23:16:52,696 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 137.55 -5707.4 15076 -20783 -20783 -0.00053336 -0.00083814 7.6195e-05 1.1941e+05 2024-05-07 23:17:10,303 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.156718 Performance: 63.134 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-07 23:17:26,710 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 140.45 -5325.6 15394 -20720 -20720 -0.00057146 -0.00036193 0.00030478 1.1965e+05 2024-05-07 23:17:42,567 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.150378 Performance: 63.117 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-07 23:17:56,285 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 140.22 -5052.2 15368 -20420 -20420 -0.00053336 -0.00068575 0.00043812 1.1984e+05 2024-05-07 23:18:12,509 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.149960 Performance: 63.108 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-07 23:18:19,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 140.33 -5278.4 15380 -20658 -20658 -0.00040002 -0.00043812 -0.00053336 1.2002e+05 2024-05-07 23:18:35,018 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.144430 Performance: 63.125 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-07 23:18:40,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 140.4 -5005.4 15388 -20393 -20393 -0.00060956 -0.00080005 0.00026668 1.2022e+05 2024-05-07 23:18:56,293 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.148737 Performance: 63.146 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-07 23:19:00,476 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 140.91 -4862 15444 -20306 -20306 -0.00053336 -0.00062861 0.00049527 1.2042e+05 2024-05-07 23:19:18,354 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.155336 Performance: 63.165 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-07 23:19:23,991 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 141.64 -4993.6 15524 -20517 -20517 -7.6195e-05 -0.00072385 0.00019049 1.2062e+05 2024-05-07 23:19:39,499 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.148111 Performance: 63.187 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-07 23:19:46,374 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 139.85 -5154.7 15328 -20483 -20483 -0.0007048 -0.0007429 0.00051431 1.2085e+05 2024-05-07 23:20:01,944 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.142104 Performance: 63.204 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-07 23:20:15,539 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 138.58 -5411.1 15188 -20599 -20599 -0.00083814 -0.00047622 0.00057146 1.21e+05 2024-05-07 23:20:31,967 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.150053 Performance: 63.194 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-07 23:20:58,263 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 139.04 -5189.2 15239 -20428 -20428 -0.00091434 -0.00064766 0.00028573 1.2118e+05 2024-05-07 23:21:13,848 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.160956 Performance: 63.144 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-07 23:21:22,319 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 139.78 -5253.7 15320 -20574 -20574 -0.00089529 -0.00060956 3.8097e-05 1.2134e+05 2024-05-07 23:21:37,686 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.155035 Performance: 63.156 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-07 23:21:44,966 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 139.77 -5038.3 15319 -20357 -20357 -0.00048574 -0.00076195 0 1.2152e+05 2024-05-07 23:22:00,640 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.157848 Performance: 63.171 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-07 23:22:05,267 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 141.19 -5058.7 15475 -20533 -20533 -0.00036193 -0.00080005 0.00022858 1.2168e+05 2024-05-07 23:22:22,527 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.155051 Performance: 63.190 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-07 23:22:29,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 140.49 -4809.8 15398 -20208 -20208 -0.00045717 -0.00060956 0.00053336 1.2196e+05 2024-05-07 23:22:44,737 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.155046 Performance: 63.208 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-07 23:22:50,911 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 141.44 -4940.1 15501 -20442 -20442 -0.00045717 -0.00084767 0.00053336 1.2208e+05 2024-05-07 23:23:06,536 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.151158 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-07 23:23:25,140 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 140.44 -5364.7 15393 -20757 -20757 -0.00053336 -0.00038097 0.00057146 1.2224e+05 2024-05-07 23:23:42,794 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.161005 Performance: 63.196 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-07 23:23:49,623 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 142.67 -4907 15637 -20544 -20544 -0.00062861 -0.00060956 0 1.2246e+05 2024-05-07 23:24:04,918 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.154047 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-07 23:24:13,605 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 141.33 -5043.4 15490 -20534 -20534 -0.0011048 -0.00060956 8.5719e-05 1.2266e+05 2024-05-07 23:24:28,254 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.141672 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-07 23:25:33,293 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 139.15 -5271.1 15251 -20522 -20522 -0.00099053 -0.00080005 0.00015239 1.2284e+05 2024-05-07 23:25:51,475 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.139721 Performance: 63.037 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-07 23:25:58,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 138.54 -5369.2 15184 -20553 -20553 -0.0004286 -0.00091434 0.00036193 1.2299e+05 2024-05-07 23:26:14,150 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.150684 Performance: 63.053 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-07 23:26:20,570 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 140.64 -5065 15414 -20479 -20479 -0.00047622 -0.00032383 0.00083814 1.2317e+05 2024-05-07 23:26:36,473 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.140924 Performance: 63.070 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-07 23:26:44,219 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 139.88 -5081.1 15331 -20412 -20412 -0.00080005 -0.00072385 0.00056194 1.2334e+05 2024-05-07 23:26:59,764 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.137460 Performance: 63.084 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-07 23:27:11,758 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 138.22 -5500 15149 -20649 -20649 0 -0.00076195 -0.00014287 1.2348e+05 2024-05-07 23:27:27,510 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.157157 Performance: 63.083 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-07 23:27:34,671 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 140.65 -5030.5 15416 -20446 -20446 -0.00072385 -0.00034288 0.00028573 1.2369e+05 2024-05-07 23:27:50,418 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.152900 Performance: 63.098 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-07 23:27:58,466 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 141.02 -4930.6 15456 -20386 -20386 -0.00087624 -0.00095243 0.00019049 1.2389e+05 2024-05-07 23:28:14,821 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.160110 Performance: 63.108 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-07 23:28:23,116 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 142.32 -5019.8 15598 -20618 -20618 -0.00064766 -0.00068575 0.00011429 1.2403e+05 2024-05-07 23:28:38,311 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.153865 Performance: 63.122 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-07 23:28:47,582 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 140.75 -5024.5 15426 -20450 -20450 -0.0006667 -0.00083814 0.00047622 1.242e+05 2024-05-07 23:29:03,163 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.149355 Performance: 63.130 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-07 23:29:18,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 138.45 -5609.5 15175 -20784 -20784 -0.00045717 -0.00040002 9.5243e-05 1.2441e+05 2024-05-07 23:29:33,636 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.142820 Performance: 63.120 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-07 23:30:15,691 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 139.72 -5456.4 15313 -20770 -20770 -0.00047622 -0.00045717 0.00049527 1.246e+05 2024-05-07 23:30:31,856 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.157268 Performance: 63.016 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-07 23:30:38,263 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 138.58 -5508.5 15189 -20697 -20697 -0.00069528 -0.00049527 0.00053336 1.2478e+05 2024-05-07 23:30:54,264 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.159589 Performance: 63.033 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-07 23:30:58,567 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 138.61 -5355.4 15192 -20547 -20547 -0.00047622 -0.0007429 0.00058099 1.2495e+05 2024-05-07 23:31:17,094 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.163710 Performance: 63.048 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-07 23:31:25,211 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 140.16 -5253.6 15362 -20615 -20615 -0.00053336 -0.00057146 0.00037145 1.251e+05 2024-05-07 23:31:40,939 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.154902 Performance: 63.060 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-07 23:32:27,965 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 139.92 -5490 15335 -20825 -20825 -0.00040002 -0.00091434 0.00026668 1.253e+05 2024-05-07 23:32:42,984 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.140756 Performance: 62.945 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:32:53,677 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 141.41 -5137 15498 -20635 -20635 -0.00060956 -0.00065242 0.00059051 1.2551e+05 2024-05-07 23:33:09,844 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.145276 Performance: 62.946 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:33:27,621 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 140.78 -5396.6 15430 -20826 -20826 -0.00064766 -0.00038097 0.00087624 1.2573e+05 2024-05-07 23:33:43,705 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.140597 Performance: 62.925 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:34:05,111 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 140.44 -5497.5 15393 -20890 -20890 -0.00099053 -0.00098101 0.00059051 1.2593e+05 2024-05-07 23:34:27,249 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.156424 Performance: 62.872 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:34:42,565 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 142.27 -5065 15593 -20658 -20658 -0.00067623 -0.00038097 0.00064766 1.2609e+05 2024-05-07 23:34:58,257 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.148634 Performance: 62.860 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:35:05,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 139.51 -5812.5 15291 -21103 -21103 -0.00049527 -0.00060956 0.00059051 1.2627e+05 2024-05-07 23:35:21,843 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.141789 Performance: 62.873 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:35:31,474 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 138.32 -5658.6 15161 -20819 -20819 -0.0007048 -0.0007048 0.00044764 1.2647e+05 2024-05-07 23:35:47,913 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.151184 Performance: 62.878 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:35:54,455 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 138.84 -5456.4 15217 -20673 -20673 -0.00041907 -0.0006667 -0.00020954 1.2669e+05 2024-05-07 23:36:10,059 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.141988 Performance: 62.895 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:36:19,222 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 139.41 -5235.8 15280 -20516 -20516 -0.00087624 -0.00062861 0.00049527 1.2688e+05 2024-05-07 23:36:35,591 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.132574 Performance: 62.902 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:36:46,302 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 139.31 -5560.2 15268 -20829 -20829 -0.00049527 -0.00053336 0.00036193 1.2704e+05 2024-05-07 23:37:02,257 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.142624 Performance: 62.904 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:37:10,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 138.79 -5621.3 15212 -20833 -20833 -0.00049527 -0.00068575 -0.00017144 1.2722e+05 2024-05-07 23:37:25,806 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.141777 Performance: 62.917 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:37:37,131 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 138.48 -5503.6 15177 -20681 -20681 -0.00060956 -0.00091434 0.00041907 1.2738e+05 2024-05-07 23:37:53,004 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.151685 Performance: 62.918 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:37:58,164 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 139.47 -5050.4 15286 -20337 -20337 -0.00069528 -0.00099053 0.00026668 1.2762e+05 2024-05-07 23:38:16,925 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.159224 Performance: 62.930 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:38:46,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 138.12 -5202.1 15138 -20340 -20340 -0.00041907 -0.00062861 0.00060956 1.2776e+05 2024-05-07 23:39:01,874 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.142973 Performance: 62.873 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:39:20,431 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 139.12 -5213.2 15248 -20461 -20461 -0.00064766 -0.00057146 -0.00049527 1.2795e+05 2024-05-07 23:39:35,954 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.174637 Performance: 62.851 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-07 23:39:42,833 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 140.06 -4951.1 15350 -20301 -20301 -0.00045717 -0.00081909 0.00057146 1.2812e+05 2024-05-07 23:39:58,161 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.170939 Performance: 62.868 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:40:06,868 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 137.76 -5077.4 15098 -20176 -20176 -0.00036193 -0.0012001 0.00019049 1.2831e+05 2024-05-07 23:40:23,625 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.164368 Performance: 62.875 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:40:35,750 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 140.08 -4760.4 15353 -20114 -20114 -0.00045717 -0.00068575 0.00014287 1.2845e+05 2024-05-07 23:40:52,209 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.164559 Performance: 62.871 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:41:00,750 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 138.74 -4981.6 15207 -20188 -20188 -0.00044764 -0.00037145 -0.00091434 1.2865e+05 2024-05-07 23:41:16,755 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.153679 Performance: 62.881 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:41:24,928 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 140.51 -5085.3 15400 -20485 -20485 -0.000781 -0.0010667 0.00017144 1.2882e+05 2024-05-07 23:41:40,491 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.158030 Performance: 62.893 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:41:51,238 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 140.2 -4698.5 15366 -20065 -20065 -0.00091434 -0.00083814 0.00015239 1.2902e+05 2024-05-07 23:42:06,596 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.157938 Performance: 62.897 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:42:19,316 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 139.58 -5162.4 15299 -20461 -20461 -0.00049527 -0.00034288 -0.00030478 1.2916e+05 2024-05-07 23:42:34,928 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.160754 Performance: 62.895 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-07 23:42:42,773 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 138.48 -5212.5 15177 -20390 -20390 -0.00057146 -0.0007429 0.00019049 1.2934e+05 2024-05-07 23:42:57,282 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.149180 Performance: 62.911 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:43:06,327 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 140.16 -4768.2 15362 -20130 -20130 -0.0003143 -0.00055241 0.00038097 1.2953e+05 2024-05-07 23:43:22,096 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.137614 Performance: 62.920 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:43:30,989 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 140.21 -4942.4 15367 -20309 -20309 -0.00064766 -0.00032383 0.00045717 1.2968e+05 2024-05-07 23:43:47,201 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.152672 Performance: 62.927 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:44:13,565 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 141.09 -4944.7 15463 -20408 -20408 -0.00020954 -0.00076195 0.00045717 1.2992e+05 2024-05-07 23:44:28,958 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.160659 Performance: 62.881 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:44:38,323 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 139.76 -4885.2 15318 -20203 -20203 -0.00030478 -0.00056194 0.00028573 1.301e+05 2024-05-07 23:44:53,902 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.161650 Performance: 62.890 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:44:59,744 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 142.45 -4728.1 15613 -20341 -20341 -0.00080005 -0.00072385 0.00051431 1.303e+05 2024-05-07 23:45:15,116 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.161103 Performance: 62.910 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:45:21,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 139.7 -5075.9 15311 -20387 -20387 -0.00017144 -0.00057146 0.0003143 1.3046e+05 2024-05-07 23:45:37,532 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.163980 Performance: 62.926 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:45:44,193 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 138.6 -5263.8 15191 -20454 -20454 -0.00072385 -0.00058099 0.00068575 1.3062e+05 2024-05-07 23:45:59,537 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.160221 Performance: 62.943 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:46:06,432 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 139.38 -5347.3 15276 -20623 -20623 -0.00064766 -0.0007429 0.00019049 1.3076e+05 2024-05-07 23:46:21,854 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.173266 Performance: 62.960 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:46:28,232 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 141.15 -5182.8 15471 -20654 -20654 -0.00091434 -0.000781 0.00028573 1.3095e+05 2024-05-07 23:46:44,347 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.162031 Performance: 62.975 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-07 23:46:52,575 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 139.96 -5537.1 15339 -20876 -20876 -0.00038097 -0.00044764 -0.00011429 1.3112e+05 2024-05-07 23:47:07,576 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.155275 Performance: 62.989 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-07 23:47:14,686 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 139.54 -5163.9 15294 -20457 -20457 -0.00099053 -0.00041907 3.8097e-05 1.3135e+05 2024-05-07 23:47:30,289 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.159915 Performance: 63.004 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-07 23:47:37,432 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 139.87 -5058 15330 -20388 -20388 -0.00056194 -0.0003524 -0.00015239 1.3156e+05 2024-05-07 23:47:52,337 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.148107 Performance: 63.021 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-07 23:48:29,006 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 139.72 -5261.8 15314 -20575 -20575 -0.00095243 -0.00091434 0.00049527 1.3169e+05 2024-05-07 23:48:44,568 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.153623 Performance: 62.942 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:48:51,959 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 140.52 -5428.9 15402 -20831 -20831 -0.00082862 -0.00057146 -9.5243e-06 1.3192e+05 2024-05-07 23:49:07,887 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.160584 Performance: 62.955 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:49:15,767 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 140.13 -5575.2 15358 -20933 -20933 -0.00057146 -0.00060956 0.00068575 1.321e+05 2024-05-07 23:49:31,414 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.156904 Performance: 62.968 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-07 23:49:38,767 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 138.3 -5553.6 15158 -20711 -20711 -0.00060956 -0.0007048 0.00055241 1.323e+05 2024-05-07 23:49:54,268 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.157415 Performance: 62.982 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-07 23:49:59,938 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 139.2 -5749.2 15256 -21005 -21005 -0.00036193 -0.0006667 -0.00026668 1.3244e+05 2024-05-07 23:50:15,550 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.151434 Performance: 63.002 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-07 23:50:25,771 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 138.91 -5248.2 15225 -20473 -20473 -0.00053336 -0.00036193 0.00076195 1.3271e+05 2024-05-07 23:50:41,383 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.154210 Performance: 63.007 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-07 23:51:00,162 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 140.72 -5065.9 15423 -20489 -20489 -0.00032383 -0.00034288 0.00095243 1.3284e+05 2024-05-07 23:51:15,835 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.155667 Performance: 62.984 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-07 23:51:38,071 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 139.98 -5114.4 15342 -20456 -20456 -0.00064766 -0.00068575 0.00057146 1.3309e+05 2024-05-07 23:51:53,291 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.135494 Performance: 62.953 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:52:03,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 138.63 -5412.4 15194 -20606 -20606 -0.00057146 -0.00057146 0.00044288 1.3329e+05 2024-05-07 23:52:18,692 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.151673 Performance: 62.959 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:52:24,961 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 140.11 -5393.6 15356 -20750 -20750 -0.00048574 -0.00091434 0.0007048 1.3344e+05 2024-05-07 23:52:40,285 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.149941 Performance: 62.978 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-07 23:53:09,596 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 138.19 -5404 15146 -20550 -20550 -0.00030478 -0.00091434 0.00063813 1.3361e+05 2024-05-07 23:53:27,064 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.157456 Performance: 62.917 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-07 23:53:34,701 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 141.59 -5009.3 15518 -20528 -20528 -0.00060956 -0.00064766 0.00061908 1.3382e+05 2024-05-07 23:53:50,558 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.153815 Performance: 62.930 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:54:00,935 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 139.83 -5164.7 15325 -20490 -20490 -0.00019049 -0.00045717 0.00085719 1.3399e+05 2024-05-07 23:54:16,082 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.151423 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:54:28,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 138.99 -5144.2 15234 -20378 -20378 -0.00087624 -0.00060956 0.00064766 1.3416e+05 2024-05-07 23:54:44,299 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.139955 Performance: 62.933 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-07 23:54:51,495 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 138.96 -5139.7 15231 -20370 -20370 -0.00076195 -0.000781 0.00065718 1.3431e+05 2024-05-07 23:55:08,018 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.150722 Performance: 62.945 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:55:18,030 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 139.04 -5072 15239 -20311 -20311 -0.00041907 -0.00032383 0.00038097 1.3451e+05 2024-05-07 23:55:34,099 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.148028 Performance: 62.949 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-07 23:56:11,581 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 140.72 -4700.1 15423 -20124 -20124 -0.00043812 -0.00032859 0.00059051 1.347e+05 2024-05-07 23:56:27,610 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.156282 Performance: 62.869 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-07 23:56:37,425 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 140.3 -4721.7 15377 -20098 -20098 -0.00068575 -0.00053336 0.00033335 1.3482e+05 2024-05-07 23:56:52,691 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.161867 Performance: 62.876 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-07 23:57:33,767 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 140.95 -4543.7 15448 -19992 -19992 -0.00041907 -0.00076195 0.00059051 1.3505e+05 2024-05-07 23:57:50,249 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.156400 Performance: 62.783 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-07 23:57:58,220 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 137.24 -5208 15042 -20250 -20250 -0.0007048 -0.00040002 0.00053336 1.3519e+05 2024-05-07 23:58:14,299 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.150933 Performance: 62.794 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-07 23:58:26,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 139.62 -4781.1 15302 -20083 -20083 -0.00068575 -0.00043812 0.00039526 1.3535e+05 2024-05-07 23:58:41,477 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.161811 Performance: 62.795 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-07 23:58:46,477 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 138.77 -4696.1 15210 -19906 -19906 -0.00057146 -0.00057146 0.00049527 1.3554e+05 2024-05-07 23:59:02,045 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.156432 Performance: 62.816 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-07 23:59:10,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 139.07 -4827 15243 -20070 -20070 -0.00099053 -0.00059051 0.00080005 1.3569e+05 2024-05-07 23:59:26,907 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.152009 Performance: 62.825 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-07 23:59:34,981 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 139.35 -4621.2 15273 -19895 -19895 -0.00091434 -0.0007429 0.00058099 1.3589e+05 2024-05-07 23:59:50,992 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.155681 Performance: 62.835 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-07 23:59:57,004 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 140.88 -4516.9 15441 -19958 -19958 -0.00057146 -0.00086672 0.00068575 1.3608e+05 2024-05-08 00:00:13,106 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.155168 Performance: 62.851 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 00:00:18,964 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 139.46 -4521.3 15285 -19806 -19806 -0.00049527 -0.00087624 0.00049527 1.3624e+05 2024-05-08 00:00:34,730 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.153333 Performance: 62.869 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 00:00:38,553 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 141.12 -4413.9 15467 -19881 -19881 -0.00045717 -0.0010667 0.00060956 1.3644e+05 2024-05-08 00:00:55,465 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.156336 Performance: 62.890 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 00:01:00,350 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 140.36 -4400.3 15384 -19784 -19784 -0.00045717 -0.00060956 0.00036193 1.3662e+05 2024-05-08 00:01:15,644 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.154710 Performance: 62.912 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 00:01:21,476 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 139.45 -4703.4 15284 -19988 -19988 -0.00081909 -0.0007429 0.00060956 1.3676e+05 2024-05-08 00:01:37,058 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.162914 Performance: 62.931 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:02:00,540 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 141.07 -4335.1 15462 -19797 -19797 -0.00076195 -0.00056194 0.00083814 1.369e+05 2024-05-08 00:02:16,018 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.161854 Performance: 62.896 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 00:02:23,187 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 139.42 -4688.7 15280 -19969 -19969 -0.00072385 -0.00047622 0.00038097 1.3705e+05 2024-05-08 00:02:38,672 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.154827 Performance: 62.910 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 00:02:45,811 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 140.21 -4540.3 15367 -19907 -19907 -0.00053336 -0.00030478 0.00024763 1.3727e+05 2024-05-08 00:03:01,552 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.157002 Performance: 62.924 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 00:03:07,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 138.16 -4806.2 15142 -19949 -19949 -0.00085719 -0.00053336 0.00049527 1.3744e+05 2024-05-08 00:03:23,102 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.155834 Performance: 62.942 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:03:34,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 139.4 -4787.4 15278 -20065 -20065 -0.00076195 -0.00034288 0.00066194 1.3764e+05 2024-05-08 00:03:50,566 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.141499 Performance: 62.942 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:04:01,583 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 139.23 -4749.2 15259 -20009 -20009 -0.00045717 -0.00049527 0.00011429 1.378e+05 2024-05-08 00:04:17,037 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.132758 Performance: 62.945 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 00:04:25,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 140.06 -4756.3 15350 -20107 -20107 -0.00028573 -0.00076195 0.00083814 1.3797e+05 2024-05-08 00:04:43,565 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.146748 Performance: 62.948 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 00:04:49,357 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 140.43 -4643.2 15391 -20034 -20034 -0.00083814 -0.00045717 0.00026668 1.3816e+05 2024-05-08 00:05:05,120 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.134305 Performance: 62.966 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:05:10,797 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 139.15 -4695.2 15251 -19946 -19946 -0.00041907 -0.00053336 0.00064766 1.3834e+05 2024-05-08 00:05:26,596 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.152684 Performance: 62.984 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:05:31,623 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 141.32 -4525.3 15489 -20014 -20014 -0.00045717 -0.00059051 0.00015239 1.3845e+05 2024-05-08 00:05:48,622 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.155350 Performance: 63.000 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:05:58,619 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 141.23 -4521.3 15479 -20000 -20000 -0.0007048 -0.00060956 0.00050479 1.3868e+05 2024-05-08 00:06:13,552 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.134627 Performance: 63.008 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:06:37,010 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 138.54 -4813.3 15184 -19997 -19997 -0.00068575 -0.00095243 0.00047622 1.3879e+05 2024-05-08 00:06:52,670 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.159025 Performance: 62.972 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:06:59,802 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 139.37 -4547 15275 -19822 -19822 -0.00068575 -0.00086672 0.00044764 1.3899e+05 2024-05-08 00:07:15,947 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.146500 Performance: 62.985 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:07:34,984 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 139.1 -4753.6 15245 -19999 -19999 -0.00055241 -0.0007048 0.00076195 1.3917e+05 2024-05-08 00:07:51,191 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.152258 Performance: 62.961 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:07:58,107 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 139.95 -4554.1 15339 -19893 -19893 -0.00045717 -0.0006667 0.00034288 1.3936e+05 2024-05-08 00:08:14,187 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.152381 Performance: 62.975 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:08:20,441 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 141.85 -4388.1 15547 -19935 -19935 -0.00041907 -0.00076195 0.00060956 1.3953e+05 2024-05-08 00:08:36,335 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.160907 Performance: 62.991 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:08:44,250 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 139.86 -4736.7 15329 -20066 -20066 -0.00049527 -0.00064766 0.00062861 1.3967e+05 2024-05-08 00:08:59,953 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.177081 Performance: 63.002 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:09:08,168 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 140.76 -4830.2 15428 -20258 -20258 -0.00083814 -0.00068575 0.00057146 1.3983e+05 2024-05-08 00:09:25,445 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.173839 Performance: 63.008 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:09:32,049 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 139.29 -4837.1 15267 -20104 -20104 -0.00060956 -0.0006667 0.00038097 1.4005e+05 2024-05-08 00:09:47,887 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.160051 Performance: 63.023 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 00:10:15,378 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 139.74 -4672 15316 -19988 -19988 -0.00038097 -0.00081909 0.00030478 1.4023e+05 2024-05-08 00:10:33,617 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.155775 Performance: 62.968 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:11:13,361 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 142.95 -4414.5 15667 -20082 -20082 -0.00073337 -0.00047622 -3.8097e-05 1.4037e+05 2024-05-08 00:11:31,379 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.160039 Performance: 62.878 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 00:11:40,342 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 140.89 -4926.9 15441 -20368 -20368 -0.00064766 -0.00045717 0.00033335 1.4056e+05 2024-05-08 00:11:55,129 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.155839 Performance: 62.889 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 00:12:02,409 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 141.89 -4645.3 15551 -20196 -20196 -0.00097148 -0.0007048 0.00072385 1.4069e+05 2024-05-08 00:12:17,490 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.166484 Performance: 62.904 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 00:12:24,277 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 139.16 -5066.6 15252 -20318 -20318 -0.00062861 -0.00060956 0.00085719 1.4086e+05 2024-05-08 00:12:39,211 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.167079 Performance: 62.921 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 00:12:45,131 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 139.74 -5032.3 15315 -20348 -20348 -0.00038097 -0.00093339 0.00041907 1.4105e+05 2024-05-08 00:13:01,868 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.158484 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:13:12,246 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 140.16 -5121.8 15362 -20484 -20484 -0.00087624 -0.00099053 0.00060956 1.4122e+05 2024-05-08 00:13:27,486 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.161167 Performance: 62.941 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:13:38,161 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 139.51 -5246.7 15291 -20537 -20537 -0.00064766 -0.00091434 0.0004286 1.4139e+05 2024-05-08 00:13:53,820 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.156404 Performance: 62.944 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 00:13:59,998 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 138.49 -5242.2 15179 -20421 -20421 -0.00082862 -0.00068575 0.00030478 1.4155e+05 2024-05-08 00:14:15,137 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.164033 Performance: 62.962 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:14:23,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 138.55 -5175.5 15185 -20361 -20361 -0.00043812 -0.00051431 0.00047622 1.4177e+05 2024-05-08 00:14:37,530 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.137808 Performance: 62.977 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:15:00,819 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 138.87 -4826.2 15220 -20046 -20046 -0.00093339 -0.00041907 0.00034288 1.4197e+05 2024-05-08 00:15:15,552 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.156455 Performance: 62.946 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 00:15:32,127 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 140.59 -4479.1 15409 -19888 -19888 -0.00026668 -0.00081909 0.00072385 1.422e+05 2024-05-08 00:15:47,155 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.147747 Performance: 62.934 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:15:58,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 141.49 -4602.3 15508 -20110 -20110 -0.0007429 -0.00072385 0.00080005 1.4229e+05 2024-05-08 00:16:14,576 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.150979 Performance: 62.934 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 00:16:20,697 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 140.65 -4790.5 15415 -20205 -20205 -0.00049527 -0.00049527 0.00032383 1.4249e+05 2024-05-08 00:16:38,096 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.147778 Performance: 62.946 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 00:16:44,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 138.1 -5016.9 15136 -20153 -20153 -0.00030478 -0.00083814 0.00034288 1.4266e+05 2024-05-08 00:17:00,150 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.155217 Performance: 62.961 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:17:09,106 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 139.49 -4844.7 15288 -20133 -20133 -0.00087624 -0.00056194 0.00045717 1.4288e+05 2024-05-08 00:17:24,402 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.145062 Performance: 62.971 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 00:17:32,995 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 138.38 -4727.1 15166 -19893 -19893 -0.00064766 -0.00080005 -5.7146e-05 1.4306e+05 2024-05-08 00:17:48,175 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.150443 Performance: 62.981 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:17:56,371 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 140.22 -4709.3 15368 -20078 -20078 -0.00080005 -0.00041907 0.00060956 1.4321e+05 2024-05-08 00:18:11,125 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.150408 Performance: 62.994 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:18:19,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 141.86 -4616.5 15548 -20165 -20165 -0.00080005 -0.00015239 0.00057146 1.4338e+05 2024-05-08 00:18:34,414 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.146689 Performance: 63.006 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:18:38,965 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 140.08 -4613.5 15353 -19966 -19966 -0.00069528 -0.00072385 0.00055241 1.436e+05 2024-05-08 00:18:56,985 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.155761 Performance: 63.021 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 00:19:04,387 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 140.79 -4637 15431 -20068 -20068 -0.00040002 -0.00057146 0.0006667 1.4375e+05 2024-05-08 00:19:18,497 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.146758 Performance: 63.038 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 00:19:42,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 141.35 -4588.6 15492 -20081 -20081 -0.0007048 -0.00043812 0.00040002 1.4397e+05 2024-05-08 00:19:57,407 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.145228 Performance: 63.004 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:20:14,434 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 141.7 -4927.1 15531 -20458 -20458 -0.00080005 -0.00044764 0.00068575 1.4412e+05 2024-05-08 00:20:29,088 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.152083 Performance: 62.992 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 00:20:35,428 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 138.52 -4849 15182 -20031 -20031 -0.00086672 -0.00083814 0.00055241 1.4436e+05 2024-05-08 00:20:52,159 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.144793 Performance: 63.005 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 00:20:58,675 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 141.28 -4918.2 15485 -20403 -20403 -0.00080005 -0.00068575 0.0007429 1.4449e+05 2024-05-08 00:21:13,713 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.153638 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 00:21:21,037 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 140.58 -4903.4 15408 -20311 -20311 -0.00057146 -0.00049527 0.00036193 1.4467e+05 2024-05-08 00:21:36,423 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.135632 Performance: 63.035 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 00:21:43,513 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 139.72 -4859.3 15313 -20172 -20172 -0.00029525 -0.00022858 0.00038097 1.4482e+05 2024-05-08 00:21:58,718 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.151664 Performance: 63.050 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 00:22:04,557 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 139.15 -4899.1 15251 -20150 -20150 -0.00076195 -0.00062861 0.00080005 1.4503e+05 2024-05-08 00:22:19,721 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.144169 Performance: 63.068 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 00:22:27,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 142.16 -4247.4 15580 -19828 -19828 -0.00094291 -0.00080005 0.00080005 1.4522e+05 2024-05-08 00:22:41,930 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.138118 Performance: 63.083 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 00:22:48,719 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 138.69 -4867.5 15201 -20068 -20068 -0.00076195 -0.00038097 0.00064766 1.4539e+05 2024-05-08 00:23:04,314 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.145289 Performance: 63.098 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 00:23:11,067 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 140.27 -4631.6 15374 -20006 -20006 -0.0010286 -0.00053336 0.00071909 1.4555e+05 2024-05-08 00:23:26,690 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.152881 Performance: 63.112 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 00:23:34,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 143.71 -4466.7 15751 -20217 -20217 -0.0010858 -0.00043812 0.00073337 1.4576e+05 2024-05-08 00:23:49,258 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.138979 Performance: 63.126 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 00:23:55,683 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 138.89 -4764.1 15223 -19987 -19987 -0.00087624 -0.00033335 0.00060956 1.4594e+05 2024-05-08 00:24:11,099 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.153525 Performance: 63.142 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 00:24:15,043 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 140.26 -5035.1 15372 -20408 -20408 -0.00030478 -0.00060956 0.0006667 1.4612e+05 2024-05-08 00:24:33,297 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.143483 Performance: 63.157 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 00:24:39,792 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 141.09 -4653.3 15463 -20117 -20117 -0.00060956 -0.00065718 0.00054289 1.4634e+05 2024-05-08 00:24:54,495 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.144984 Performance: 63.174 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 00:25:02,228 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 139.68 -5260.4 15309 -20569 -20569 -0.00059051 -0.00085719 0.00045717 1.4651e+05 2024-05-08 00:25:17,294 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.136136 Performance: 63.187 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:25:23,124 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 139.46 -5076.3 15285 -20361 -20361 -0.00062861 -0.00057146 0.00089529 1.4669e+05 2024-05-08 00:25:40,171 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.148453 Performance: 63.200 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:26:11,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 141.13 -4867.3 15468 -20336 -20336 -0.00057146 -0.00091434 0.0007048 1.4687e+05 2024-05-08 00:26:27,619 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.153868 Performance: 63.143 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 00:26:39,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 138.98 -5106.2 15233 -20339 -20339 -0.0006667 -0.00079052 0.00060956 1.4705e+05 2024-05-08 00:26:54,320 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.144642 Performance: 63.145 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 00:27:03,185 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 141.14 -4791.7 15469 -20260 -20260 -0.00062861 -0.00036193 0.00041907 1.4724e+05 2024-05-08 00:27:18,822 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.153680 Performance: 63.153 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 00:27:28,355 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 138.74 -4941.4 15206 -20147 -20147 -0.00091434 -0.00073337 0.00091434 1.4745e+05 2024-05-08 00:27:43,887 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.148714 Performance: 63.159 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 00:27:51,336 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 141.87 -4773.8 15550 -20323 -20323 -0.00068575 -0.00097148 0.00060956 1.4763e+05 2024-05-08 00:28:06,796 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.158590 Performance: 63.172 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 00:28:12,426 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 141.3 -4865.3 15487 -20352 -20352 -0.00057146 -0.00068575 0.00040002 1.478e+05 2024-05-08 00:28:26,475 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.133787 Performance: 63.194 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:28:33,090 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 139.73 -5098.6 15314 -20413 -20413 -0.00076195 -0.00092386 0.00049527 1.4798e+05 2024-05-08 00:28:49,235 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.142290 Performance: 63.207 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:28:54,596 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 138.59 -5316.8 15190 -20507 -20507 -0.00055241 -0.00034288 0.00053336 1.4815e+05 2024-05-08 00:29:09,157 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.142012 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:29:18,059 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 141.41 -4772.4 15499 -20271 -20271 -0.00045717 -0.00073337 0.00080005 1.4837e+05 2024-05-08 00:29:33,416 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.158135 Performance: 63.236 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 00:29:42,173 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 138.97 -5027.7 15231 -20259 -20259 -0.00038097 -0.00049527 0.00064766 1.4855e+05 2024-05-08 00:30:08,751 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.165154 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:30:33,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 139.64 -4995.2 15305 -20300 -20300 -0.00041907 -0.00087624 0.0007048 1.4877e+05 2024-05-08 00:30:48,626 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.156454 Performance: 63.178 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 00:30:55,536 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 139.12 -5045 15247 -20292 -20292 -0.00034288 -0.00091434 0.0004286 1.4893e+05 2024-05-08 00:31:11,129 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.158569 Performance: 63.192 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:31:21,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 138.51 -4988.3 15181 -20169 -20169 -0.00059051 -0.00038097 0.00017144 1.4909e+05 2024-05-08 00:31:36,424 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.141325 Performance: 63.198 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:31:43,375 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 141.44 -4895.1 15502 -20397 -20397 -0.000781 -0.00034288 0.00038097 1.4926e+05 2024-05-08 00:31:58,340 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.151215 Performance: 63.213 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:32:07,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 138.5 -5102 15180 -20282 -20282 -0.00060956 -0.00034288 0.00041907 1.4943e+05 2024-05-08 00:32:22,995 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.149535 Performance: 63.221 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:32:30,809 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 140.68 -4810.6 15419 -20230 -20230 -0.00077147 -0.00059051 0.00057146 1.4966e+05 2024-05-08 00:32:46,149 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.189045 Performance: 63.232 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:32:54,095 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 141.31 -4560.3 15487 -20047 -20047 -0.00040002 -0.00050479 0.0007429 1.4988e+05 2024-05-08 00:33:08,186 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.139267 Performance: 63.247 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 00:33:28,534 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 139.53 -4818.5 15292 -20111 -20111 -0.00039526 -0.00053336 0.00040002 1.5005e+05 2024-05-08 00:33:43,236 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.156527 Performance: 63.226 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:33:56,833 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 137.94 -4735.7 15118 -19854 -19854 -0.00081909 -0.00060956 0.00057146 1.5026e+05 2024-05-08 00:34:11,467 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.148364 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:34:27,346 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 140.45 -4825 15393 -20218 -20218 -0.00068575 -0.00057146 0.00038097 1.5044e+05 2024-05-08 00:34:41,905 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.142248 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:35:12,730 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 139 -5202.8 15235 -20438 -20438 -0.00060956 -0.00062861 0.00065718 1.5062e+05 2024-05-08 00:35:27,668 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.136351 Performance: 63.163 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 00:35:36,458 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 138.32 -5063.1 15160 -20223 -20223 -0.00034288 -0.00049527 0.00091434 1.5073e+05 2024-05-08 00:35:51,606 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.150604 Performance: 63.172 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 00:35:57,694 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 139.08 -5258.3 15244 -20502 -20502 -0.00034288 -0.00083814 0.00080957 1.5091e+05 2024-05-08 00:36:13,269 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.151265 Performance: 63.188 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 00:36:20,377 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 140.23 -4799.7 15369 -20169 -20169 -0.0010096 -0.00080005 0.00055241 1.5112e+05 2024-05-08 00:36:35,498 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.156195 Performance: 63.202 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:36:43,737 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 139.69 -4921.3 15310 -20231 -20231 -0.00099053 -0.00059051 0.00071433 1.5131e+05 2024-05-08 00:36:58,594 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.145549 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:37:06,328 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 139.63 -4706 15303 -20009 -20009 -0.00049527 -0.00087624 0.00091434 1.5147e+05 2024-05-08 00:37:21,620 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.145979 Performance: 63.226 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:37:30,772 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 139.59 -4743.6 15299 -20043 -20043 -0.00030478 -0.00072385 0.00038097 1.5164e+05 2024-05-08 00:37:45,734 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.144018 Performance: 63.235 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:37:51,856 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 139.18 -4879.9 15254 -20134 -20134 -0.00060956 -0.00081909 0.00091434 1.5181e+05 2024-05-08 00:38:08,052 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.149551 Performance: 63.249 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 00:38:16,543 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 140.19 -4857.1 15365 -20222 -20222 -0.00060956 -0.00053336 0.00080005 1.5196e+05 2024-05-08 00:38:31,170 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.142381 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:38:53,671 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 139.4 -5163.5 15279 -20442 -20442 -0.00061908 -0.00032383 0.00065242 1.5211e+05 2024-05-08 00:39:09,580 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.151134 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:39:29,561 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 141.56 -4704.9 15515 -20220 -20220 -0.00041907 -0.00072385 0.000781 1.5227e+05 2024-05-08 00:39:45,639 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.151074 Performance: 63.206 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:39:56,479 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 140.38 -4587.2 15386 -19973 -19973 -0.00080005 -0.00038097 0.00050479 1.525e+05 2024-05-08 00:40:10,597 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.140632 Performance: 63.212 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:40:16,134 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 141.21 -4481 15477 -19958 -19958 -0.00052384 -0.00066194 0.00083814 1.5268e+05 2024-05-08 00:40:35,219 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.145459 Performance: 63.220 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:40:41,939 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 140.42 -4723.2 15390 -20113 -20113 -0.00049527 -0.00068575 0.00068575 1.5278e+05 2024-05-08 00:40:56,517 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.146489 Performance: 63.237 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 00:41:05,828 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 137.91 -4802.1 15115 -19917 -19917 -0.00076195 -0.00095243 0.00075242 1.5293e+05 2024-05-08 00:41:20,604 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.149531 Performance: 63.245 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 00:41:29,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 140.32 -4557 15379 -19936 -19936 -0.00049527 -0.00021906 0.00041907 1.5309e+05 2024-05-08 00:41:44,088 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.137927 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:41:56,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 140.28 -4697.5 15375 -20072 -20072 -0.00095243 -0.00081909 0.00083814 1.533e+05 2024-05-08 00:42:10,187 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.139352 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:42:22,617 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 141.1 -4600 15465 -20065 -20065 -0.00060956 -0.00068575 0.00087624 1.535e+05 2024-05-08 00:42:38,055 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.157122 Performance: 63.258 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:42:53,537 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 139.34 -4945.7 15272 -20218 -20218 -0.00053336 -0.000781 0.00091434 1.5359e+05 2024-05-08 00:43:07,913 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.145582 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 00:43:33,688 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 141.05 -4840.8 15459 -20300 -20300 -0.00052384 -0.00064766 0.0010382 1.5375e+05 2024-05-08 00:43:48,158 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.150554 Performance: 63.216 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 00:43:56,429 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 140.51 -4851.3 15401 -20252 -20252 -0.00055241 -0.00038097 0.00053336 1.5396e+05 2024-05-08 00:44:10,352 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.136264 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 00:44:18,153 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 138.66 -4974 15197 -20171 -20171 -0.00037145 -0.00093339 0.00064766 1.5411e+05 2024-05-08 00:44:32,865 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.143095 Performance: 63.243 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 00:44:39,332 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 141.45 -4216.8 15503 -19720 -19720 -0.00083814 -0.00055241 0.00053336 1.5432e+05 2024-05-08 00:44:54,684 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.148187 Performance: 63.258 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:45:02,485 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 139.16 -4554.6 15252 -19807 -19807 -0.00038097 -0.00043812 0.0007048 1.5449e+05 2024-05-08 00:45:17,601 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.145238 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:45:22,803 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 139 -4604.7 15235 -19840 -19840 -0.00086672 -0.00081909 0.00082862 1.5467e+05 2024-05-08 00:45:39,869 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.143228 Performance: 63.283 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:45:45,840 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 140.68 -4474.9 15419 -19894 -19894 -0.0007429 -0.00028573 0.00032383 1.5479e+05 2024-05-08 00:46:01,877 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.149253 Performance: 63.298 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:46:09,525 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 137.64 -5083 15086 -20169 -20169 -0.00041907 -0.00030478 0.00030478 1.5494e+05 2024-05-08 00:46:25,154 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.156181 Performance: 63.309 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:46:33,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 139.42 -4810.4 15280 -20091 -20091 -0.00081909 -0.00080005 0.00049527 1.5511e+05 2024-05-08 00:46:50,331 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.149233 Performance: 63.314 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:46:58,481 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 140.09 -4617.4 15354 -19972 -19972 -0.00054289 -0.00053336 0.00083814 1.5533e+05 2024-05-08 00:47:12,975 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.150140 Performance: 63.327 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 00:47:40,330 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 140.66 -5007.9 15417 -20425 -20425 -0.00083814 -0.00053336 0.00081909 1.5543e+05 2024-05-08 00:47:54,937 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.136758 Performance: 63.287 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:48:02,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 140.11 -4946.2 15356 -20302 -20302 -0.00059051 -0.0010667 0.00045717 1.5555e+05 2024-05-08 00:48:18,283 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.153170 Performance: 63.298 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:48:27,243 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 140.08 -4928.1 15353 -20281 -20281 -0.00049527 -0.00091434 0.00062861 1.5576e+05 2024-05-08 00:48:41,650 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.136297 Performance: 63.309 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:48:54,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 140.88 -4719.2 15441 -20160 -20160 -0.00044764 -0.00087624 0.00034288 1.5599e+05 2024-05-08 00:49:10,411 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.142866 Performance: 63.305 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:49:19,578 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 140.19 -5091.5 15365 -20456 -20456 -0.00080005 -0.00049527 0.00068575 1.5613e+05 2024-05-08 00:49:35,245 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.142612 Performance: 63.311 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:49:42,120 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 139.93 -4903.8 15336 -20240 -20240 -0.00059051 -0.00062861 0.0007048 1.5634e+05 2024-05-08 00:49:57,385 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.142431 Performance: 63.325 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 00:50:06,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 137.27 -5448 15045 -20493 -20493 -0.00083814 -0.00080005 0.00059051 1.5655e+05 2024-05-08 00:50:22,501 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.153154 Performance: 63.331 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 00:50:32,551 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 140.34 -4939.2 15381 -20320 -20320 -0.00047622 -0.00060956 0.00038097 1.5675e+05 2024-05-08 00:50:46,972 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.131566 Performance: 63.338 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 00:50:57,813 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 139.27 -4787.4 15264 -20051 -20051 -0.00060956 -0.00076195 0.00053336 1.5698e+05 2024-05-08 00:51:13,114 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.154531 Performance: 63.342 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 00:51:29,484 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 139.62 -4987.2 15302 -20289 -20289 -0.0007048 -0.00049527 0.00038097 1.5709e+05 2024-05-08 00:51:50,796 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.146216 Performance: 63.314 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:52:12,568 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 139.89 -4973 15332 -20305 -20305 -0.00047622 -0.00076195 0.0007048 1.5727e+05 2024-05-08 00:52:27,489 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.141303 Performance: 63.289 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:52:38,307 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 140.39 -4988 15387 -20375 -20375 -0.00034288 -0.00040002 0.00080005 1.5745e+05 2024-05-08 00:52:54,745 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.139933 Performance: 63.289 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:53:07,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 142.35 -4644.8 15602 -20247 -20247 -0.00030478 -0.00087624 0.00061908 1.5766e+05 2024-05-08 00:53:23,288 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.157867 Performance: 63.285 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:53:36,079 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 139.66 -4933.5 15307 -20241 -20241 -0.00055241 -0.00021906 0.00053336 1.5779e+05 2024-05-08 00:53:50,269 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.135574 Performance: 63.286 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:54:04,028 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 138.43 -4995.2 15172 -20167 -20167 -0.00038097 -0.00053336 0.00089529 1.5803e+05 2024-05-08 00:54:19,610 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.135718 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:54:26,973 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 141.3 -4790.4 15487 -20278 -20278 -0.00036193 -0.00076195 0.00022858 1.5821e+05 2024-05-08 00:54:41,249 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.144561 Performance: 63.296 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:54:50,119 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 140.29 -4896 15376 -20272 -20272 -0.00047622 -0.00049527 0.00038097 1.5839e+05 2024-05-08 00:55:04,948 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.141298 Performance: 63.305 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:55:16,906 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 139.6 -4950.2 15301 -20251 -20251 -0.00053336 -0.00045717 0.00034288 1.5857e+05 2024-05-08 00:55:32,409 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.145188 Performance: 63.305 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:55:58,435 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 141.21 -4816.6 15476 -20293 -20293 -0.00053336 -0.00057146 0.00081909 1.5873e+05 2024-05-08 00:56:13,758 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.158275 Performance: 63.268 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:56:29,218 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 139.36 -5115.1 15274 -20389 -20389 -0.00045717 -0.00062861 0.00051431 1.5895e+05 2024-05-08 00:56:44,535 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.135954 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:56:53,944 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 138.74 -4923.9 15206 -20130 -20130 -0.00041907 -0.0007429 0.00018096 1.5909e+05 2024-05-08 00:57:09,054 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.136194 Performance: 63.266 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 00:57:16,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 140.97 -4629.3 15451 -20080 -20080 -0.00043812 -0.00080957 0.00087624 1.5926e+05 2024-05-08 00:57:32,113 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.135010 Performance: 63.277 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:57:40,472 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 138.55 -5204.2 15185 -20389 -20389 -0.00040002 -0.00045717 0.00076195 1.5943e+05 2024-05-08 00:57:55,509 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.138814 Performance: 63.288 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 00:58:06,040 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 141.07 -4603.4 15461 -20064 -20064 -0.00072385 -0.00077147 0.00055241 1.5966e+05 2024-05-08 00:58:21,058 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.144893 Performance: 63.292 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:58:30,138 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 138.83 -4869.5 15216 -20085 -20085 -0.00076195 -0.00045717 0.00072385 1.5982e+05 2024-05-08 00:58:44,331 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.132688 Performance: 63.303 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 00:58:50,412 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 140.22 -4847.2 15368 -20215 -20215 -0.00063813 -0.00045717 0.00080005 1.6002e+05 2024-05-08 00:59:06,071 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.161314 Performance: 63.317 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 00:59:15,735 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 139.87 -4854.6 15330 -20185 -20185 -0.00040002 -0.00068575 0.00055241 1.6021e+05 2024-05-08 00:59:29,727 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.136701 Performance: 63.327 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 00:59:38,615 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 139.49 -4828.2 15288 -20116 -20116 -0.00079052 -0.00043812 0.0007429 1.6043e+05 2024-05-08 00:59:53,765 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.149611 Performance: 63.335 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 01:00:20,391 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 139.78 -4866.7 15321 -20187 -20187 -0.00047622 -0.00026668 0.00088576 1.6062e+05 2024-05-08 01:00:35,231 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.144972 Performance: 63.298 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:00:44,717 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 140.26 -5264.1 15373 -20637 -20637 -0.00092386 -0.0007429 0.00085719 1.608e+05 2024-05-08 01:00:59,535 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.145386 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:01:08,884 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 141.27 -5004.3 15484 -20488 -20488 -0.00083814 -0.00019049 0.00089529 1.6093e+05 2024-05-08 01:01:25,140 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.141895 Performance: 63.311 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:01:33,168 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 143.02 -4627.1 15675 -20302 -20302 -0.00068575 -0.0007429 0.00043812 1.6115e+05 2024-05-08 01:01:48,334 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.142530 Performance: 63.321 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:01:54,562 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 141.17 -4883.4 15473 -20356 -20356 -0.00041907 -0.00060956 0.00057146 1.6133e+05 2024-05-08 01:02:10,269 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.137524 Performance: 63.335 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 01:02:16,093 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 139.52 -5012.9 15291 -20304 -20304 -0.00032383 -0.00038097 0.00041907 1.6148e+05 2024-05-08 01:02:32,426 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.141199 Performance: 63.349 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:02:40,146 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 142.07 -4815.6 15571 -20387 -20387 -0.00038097 -0.00057146 0.00036193 1.6168e+05 2024-05-08 01:02:57,646 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.135641 Performance: 63.354 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:03:06,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 138.87 -5362.8 15220 -20583 -20583 -0.00076195 -0.00068575 0.00053336 1.6184e+05 2024-05-08 01:03:20,791 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.131150 Performance: 63.365 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:03:35,666 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 139.6 -5162.7 15300 -20463 -20463 -0.00030478 -0.00083814 0.00072385 1.6209e+05 2024-05-08 01:03:50,669 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.151442 Performance: 63.358 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:03:56,971 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 137.73 -5648.1 15095 -20743 -20743 -0.00045717 -0.00043812 0.00025716 1.6221e+05 2024-05-08 01:04:15,921 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.137279 Performance: 63.363 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:04:51,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 138.65 -5330.9 15197 -20528 -20528 -0.00067623 -0.00080005 0.00045717 1.6244e+05 2024-05-08 01:05:05,736 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.150827 Performance: 63.305 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:05:13,604 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 140.1 -5101.9 15355 -20457 -20457 -0.000781 -0.00041907 0.00049527 1.6263e+05 2024-05-08 01:05:28,491 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.156944 Performance: 63.316 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:05:38,021 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 137.44 -5411.9 15064 -20476 -20476 -0.00049527 -0.00053336 0.00048574 1.6279e+05 2024-05-08 01:05:51,936 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.147503 Performance: 63.326 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 01:05:57,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 139.48 -5064.9 15288 -20353 -20353 -0.00064766 -0.00064766 0.00050955 1.6301e+05 2024-05-08 01:06:13,720 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.144293 Performance: 63.341 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:06:23,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 140.37 -4775.4 15384 -20160 -20160 -0.0003905 -0.00045717 0.00072385 1.6315e+05 2024-05-08 01:06:39,244 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.144782 Performance: 63.345 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:06:46,876 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 138.98 -4953.9 15232 -20186 -20186 -0.00083814 -0.00091434 0.00053336 1.6328e+05 2024-05-08 01:07:01,648 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.148974 Performance: 63.358 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:07:08,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 140.63 -4915.8 15413 -20329 -20329 -0.00060956 -0.00059051 0.00059051 1.6343e+05 2024-05-08 01:07:23,664 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.144877 Performance: 63.371 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:07:33,505 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 140.79 -5007.9 15431 -20438 -20438 -0.00034288 -0.00096196 0.00059051 1.6364e+05 2024-05-08 01:07:48,702 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.148634 Performance: 63.377 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 01:07:56,401 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 140.68 -4794.5 15418 -20213 -20213 -0.00076195 -0.00099053 0.00081909 1.6387e+05 2024-05-08 01:08:10,595 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.145351 Performance: 63.391 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 01:08:34,425 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 140.4 -4706.4 15388 -20095 -20095 -0.0003524 -0.00057146 0.00043812 1.6397e+05 2024-05-08 01:08:50,532 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.135399 Performance: 63.358 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:09:09,974 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 139.48 -5156.3 15287 -20444 -20444 -0.00083814 -0.00076195 0.00053813 1.641e+05 2024-05-08 01:09:24,704 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.153526 Performance: 63.341 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:09:31,491 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 139.81 -5036.1 15323 -20359 -20359 -0.00085719 -0.00093339 0.00047622 1.6425e+05 2024-05-08 01:09:45,532 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.134831 Performance: 63.357 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:09:59,201 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 139.11 -4992.3 15246 -20239 -20239 -0.00080005 -0.00076195 -3.8097e-05 1.6448e+05 2024-05-08 01:10:13,995 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.137583 Performance: 63.354 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:10:28,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 137.81 -5074.3 15104 -20179 -20179 -0.00083814 -0.00047622 0.00064766 1.6465e+05 2024-05-08 01:10:43,269 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.148131 Performance: 63.349 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:10:50,925 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 139.59 -5069.2 15299 -20368 -20368 -0.00038097 -0.00072385 0.00041907 1.6478e+05 2024-05-08 01:11:06,444 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.135931 Performance: 63.359 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:11:15,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 139.5 -4696.4 15290 -19986 -19986 -0.00060956 -0.0007048 0.00053336 1.6497e+05 2024-05-08 01:11:32,854 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.138915 Performance: 63.362 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:11:42,919 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 139.02 -4901 15237 -20138 -20138 -0.00026668 -0.00099053 0.00038097 1.6509e+05 2024-05-08 01:11:58,241 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.150569 Performance: 63.366 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:12:10,714 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 139.3 -4886.4 15268 -20154 -20154 -0.00072385 -0.00053336 0.0007429 1.6526e+05 2024-05-08 01:12:27,067 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.137081 Performance: 63.362 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:12:57,147 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 139.1 -4938.2 15245 -20184 -20184 -0.00060956 -0.00059051 0.000781 1.6545e+05 2024-05-08 01:13:12,131 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.137072 Performance: 63.317 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:13:28,742 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 140.11 -4657.4 15356 -20014 -20014 -0.00060956 -0.00072385 0.00049527 1.6562e+05 2024-05-08 01:13:44,850 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.144519 Performance: 63.304 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:13:55,848 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 142.29 -4604.5 15596 -20200 -20200 -0.00064766 -0.00068575 0.00068575 1.6576e+05 2024-05-08 01:14:11,227 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.143910 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:14:21,933 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 140.03 -4565.5 15347 -19912 -19912 -0.00057146 -0.00081909 0.00049527 1.6595e+05 2024-05-08 01:14:36,971 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.142928 Performance: 63.310 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:14:43,101 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 139.97 -4977.1 15341 -20318 -20318 -0.00060003 -0.00036907 0.0006667 1.6609e+05 2024-05-08 01:14:59,620 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.166363 Performance: 63.322 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:15:08,558 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 140.15 -4990.3 15360 -20351 -20351 -0.00053336 -0.00059051 0.00085719 1.6629e+05 2024-05-08 01:15:22,098 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.147627 Performance: 63.334 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 01:15:30,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 138.2 -4998.9 15147 -20146 -20146 -0.00064766 -0.00095243 0.00059051 1.6647e+05 2024-05-08 01:15:44,811 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.141321 Performance: 63.345 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:15:58,194 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 140.49 -4748.2 15398 -20147 -20147 -0.00068575 -0.00053336 0.00022858 1.6664e+05 2024-05-08 01:16:12,732 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.152158 Performance: 63.344 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 01:16:31,607 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 139.61 -4987 15301 -20288 -20288 -0.00083814 -0.00076195 0.00087624 1.6681e+05 2024-05-08 01:16:47,321 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.137442 Performance: 63.325 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 01:17:31,165 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 139.37 -4979.3 15275 -20254 -20254 -0.00061908 -0.00049527 0.00057146 1.6694e+05 2024-05-08 01:17:45,029 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.142086 Performance: 63.249 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:18:07,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 139.27 -5104.7 15264 -20368 -20368 -0.00045717 -0.00043812 0.00043812 1.6711e+05 2024-05-08 01:18:22,855 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.140169 Performance: 63.222 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:18:34,409 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 140.47 -4645.4 15395 -20041 -20041 -0.00022858 -0.00015239 0.00045717 1.6726e+05 2024-05-08 01:18:49,623 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.132299 Performance: 63.224 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:18:58,768 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 140.12 -4534.3 15358 -19892 -19892 -0.00057146 -0.00040002 0.00039526 1.6745e+05 2024-05-08 01:19:13,533 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.131481 Performance: 63.232 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:19:26,205 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 140.76 -4765.7 15428 -20193 -20193 -0.00034288 -0.0007429 0.00053336 1.6765e+05 2024-05-08 01:19:40,245 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.134255 Performance: 63.234 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:19:55,929 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 137.55 -4998.4 15076 -20074 -20074 -0.00049527 -0.00037145 0.00073814 1.6782e+05 2024-05-08 01:20:10,205 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.135806 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:20:24,954 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 138.8 -5025.1 15213 -20238 -20238 -0.00076195 -0.00060956 0.00030478 1.6797e+05 2024-05-08 01:20:39,492 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.136394 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:20:50,502 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 140.32 -4748.1 15379 -20127 -20127 -0.00072385 -0.00053336 0.00057146 1.6817e+05 2024-05-08 01:21:05,139 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.143151 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:21:14,744 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 139.81 -4553 15323 -19876 -19876 -0.00089529 -0.00089529 0.00037145 1.6836e+05 2024-05-08 01:21:29,888 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.145790 Performance: 63.233 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:21:56,304 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 139.87 -4279.7 15330 -19609 -19609 -0.00011429 -0.00053336 0.00057146 1.6858e+05 2024-05-08 01:22:20,090 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.148360 Performance: 63.176 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 01:22:29,107 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 140.59 -4630.4 15409 -20039 -20039 -0.00026668 -0.00047622 0.00062861 1.6866e+05 2024-05-08 01:22:44,392 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.151535 Performance: 63.184 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 01:22:49,594 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 141.17 -4359.5 15472 -19831 -19831 -0.00060956 -0.00049527 0.00091434 1.6884e+05 2024-05-08 01:23:07,042 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.149001 Performance: 63.196 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 01:23:15,615 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 139.16 -4658.3 15252 -19910 -19910 -0.00027621 -0.00049527 0.00093339 1.6903e+05 2024-05-08 01:23:30,595 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.141401 Performance: 63.205 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:23:39,838 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 140.58 -4352.2 15408 -19760 -19760 -0.0007048 -0.00080005 0.00026668 1.6922e+05 2024-05-08 01:23:54,408 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.137046 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:24:01,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 138.86 -4439.7 15219 -19659 -19659 -0.0007429 -0.00042383 0.00076195 1.6941e+05 2024-05-08 01:24:18,317 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.131516 Performance: 63.222 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:24:25,826 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 141.14 -4372.7 15469 -19842 -19842 -0.00054289 -0.00091434 0.00087624 1.6955e+05 2024-05-08 01:24:40,614 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.144674 Performance: 63.235 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:24:53,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 140.06 -4728.7 15351 -20080 -20080 -0.00065718 -0.00060956 0.00045717 1.697e+05 2024-05-08 01:25:09,305 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.150072 Performance: 63.231 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:25:20,036 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 139.18 -4669.3 15254 -19923 -19923 -0.00034288 -0.00060956 0.00060956 1.6988e+05 2024-05-08 01:25:35,120 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.156406 Performance: 63.235 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:26:01,013 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 140.67 -4160 15418 -19578 -19578 -0.00060956 -0.00036193 0.00053336 1.7006e+05 2024-05-08 01:26:15,775 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.147082 Performance: 63.202 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:26:31,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 140.9 -4178.1 15443 -19621 -19621 -0.00068575 -0.00081909 0.00057146 1.7021e+05 2024-05-08 01:26:46,690 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.141865 Performance: 63.193 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 01:26:52,967 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 141.63 -4388.2 15523 -19912 -19912 -0.00064766 -0.00076195 0.00045717 1.7037e+05 2024-05-08 01:27:10,347 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.147403 Performance: 63.202 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:27:18,706 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 142.12 -4120.7 15576 -19697 -19697 -0.00086672 -0.00065718 0.00089529 1.7049e+05 2024-05-08 01:27:33,355 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.133839 Performance: 63.213 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:27:40,860 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 141.06 -4476.3 15461 -19937 -19937 -0.00028573 -0.00087624 0.00064766 1.7067e+05 2024-05-08 01:27:55,851 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.139396 Performance: 63.225 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:28:06,034 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 140.74 -4680 15426 -20106 -20106 -0.00038097 -0.00053336 0.00068575 1.7083e+05 2024-05-08 01:28:22,344 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.151829 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:28:29,548 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 140.73 -4331.5 15424 -19755 -19755 -0.00076195 0 0.00060956 1.7102e+05 2024-05-08 01:28:45,197 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.141365 Performance: 63.238 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 01:28:53,077 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 141.28 -4595.5 15485 -20080 -20080 -0.00083814 -0.00089529 0.00092386 1.7122e+05 2024-05-08 01:29:07,289 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.131221 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:29:18,213 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 140.39 -4839.9 15387 -20227 -20227 -0.00055241 -0.00076195 0.00030478 1.7137e+05 2024-05-08 01:29:33,956 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.157812 Performance: 63.252 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:29:38,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 139.44 -4747.3 15283 -20030 -20030 -0.00095243 -0.00087624 0.00063813 1.7157e+05 2024-05-08 01:29:57,092 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.162269 Performance: 63.262 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:30:25,480 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 141.72 -4425.9 15532 -19958 -19958 -0.00015239 -0.0007048 0.00089529 1.7173e+05 2024-05-08 01:30:40,600 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.150375 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:30:50,493 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 140.79 -4342.7 15431 -19774 -19774 -0.00085719 -0.00072385 0.00026668 1.7186e+05 2024-05-08 01:31:05,577 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.144267 Performance: 63.229 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:31:21,435 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 141.27 -4354.4 15484 -19838 -19838 -0.0007048 -0.00084767 0.00069528 1.7205e+05 2024-05-08 01:31:36,644 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.152139 Performance: 63.220 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:31:46,974 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 138.37 -4821 15165 -19986 -19986 -0.00049527 -0.00072385 0.00055241 1.7219e+05 2024-05-08 01:32:02,065 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.157505 Performance: 63.224 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:32:09,099 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 139.89 -4653.6 15333 -19986 -19986 -0.0006667 -0.00076195 0.00057146 1.7238e+05 2024-05-08 01:32:26,657 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.157266 Performance: 63.231 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:32:37,402 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 138.27 -5325.6 15155 -20480 -20480 -0.00072385 -0.00060956 0.00072385 1.725e+05 2024-05-08 01:32:52,470 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.163252 Performance: 63.235 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:33:00,802 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 138.92 -5201.6 15225 -20427 -20427 0.00034288 -0.00038097 0.00061908 1.727e+05 2024-05-08 01:33:14,366 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.137733 Performance: 63.248 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:33:25,649 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 140.13 -4970.5 15358 -20328 -20328 -0.00059051 -0.0007048 0.00046669 1.729e+05 2024-05-08 01:33:41,935 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.143410 Performance: 63.247 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:33:49,368 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 140.05 -4774.3 15349 -20124 -20124 -0.00030478 -0.00076195 0.00019049 1.7304e+05 2024-05-08 01:34:07,788 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.144540 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:34:38,806 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 140.25 -5019.2 15371 -20390 -20390 -0.00015239 -0.00041907 0.00041907 1.7315e+05 2024-05-08 01:34:53,690 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.135331 Performance: 63.206 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:35:12,976 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 140.57 -4959.8 15406 -20366 -20366 0.00054289 -0.00032383 0.00091434 1.7337e+05 2024-05-08 01:35:28,090 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.155185 Performance: 63.189 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 01:35:33,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 139.54 -4969.6 15294 -20264 -20264 -0.00060956 -0.00022858 0.00013334 1.735e+05 2024-05-08 01:35:50,929 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.151844 Performance: 63.200 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 01:35:58,430 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 139.65 -4631.9 15306 -19938 -19938 0.00053336 -0.00064766 0.00050479 1.7372e+05 2024-05-08 01:36:13,705 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.150664 Performance: 63.211 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:36:23,071 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 141.05 -4725.8 15459 -20185 -20185 0.00053336 -0.00064766 0.00090481 1.7385e+05 2024-05-08 01:36:37,393 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.154058 Performance: 63.219 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:36:45,114 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 137.41 -4869.8 15060 -19930 -19930 -0.0007048 -0.00068575 0.00045717 1.7404e+05 2024-05-08 01:37:00,737 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.137936 Performance: 63.229 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:37:09,961 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 139.52 -4677.1 15292 -19969 -19969 -0.00057146 -0.00045717 0.00060956 1.7424e+05 2024-05-08 01:37:24,553 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.134965 Performance: 63.237 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 01:37:32,992 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 140.26 -4673.3 15373 -20046 -20046 -0.00030478 -0.00045717 0.00025716 1.7442e+05 2024-05-08 01:37:48,694 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.149009 Performance: 63.245 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:37:56,838 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 138.54 -4932.1 15184 -20116 -20116 -0.00043812 -0.00053336 0.00081909 1.7457e+05 2024-05-08 01:38:10,864 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.147868 Performance: 63.257 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:38:18,868 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 139.72 -5047.2 15314 -20361 -20361 -0.00020954 -0.00053336 0.00040002 1.7476e+05 2024-05-08 01:38:33,056 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.132059 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:38:58,911 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 140.85 -4535.6 15438 -19973 -19973 -0.00063813 -0.00051431 0.00059051 1.7498e+05 2024-05-08 01:39:14,243 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.139874 Performance: 63.237 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 01:39:24,472 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 142.96 -4752.5 15668 -20421 -20421 -0.00030478 -0.00034288 0.00045717 1.7506e+05 2024-05-08 01:39:39,921 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.154297 Performance: 63.240 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 01:39:49,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 139.47 -5144.5 15287 -20431 -20431 -0.00034288 -0.00053336 0.00038097 1.7524e+05 2024-05-08 01:40:04,334 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.153142 Performance: 63.247 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:40:10,942 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 138.59 -4942.8 15189 -20132 -20132 0.00015239 -0.000781 0.00040002 1.7542e+05 2024-05-08 01:40:26,533 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.159371 Performance: 63.260 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:40:33,660 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 140.25 -4682.7 15371 -20054 -20054 -0.00060956 -0.00048574 0.00060956 1.7557e+05 2024-05-08 01:40:48,083 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.155191 Performance: 63.273 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:40:57,549 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 139.25 -4771 15262 -20033 -20033 -0.00019049 -0.00080005 0.00087624 1.7578e+05 2024-05-08 01:41:12,496 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.158676 Performance: 63.280 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:41:20,860 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 140.34 -4850.9 15381 -20232 -20232 -0.00068575 -0.00080005 0.00045717 1.7591e+05 2024-05-08 01:41:35,391 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.154668 Performance: 63.291 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:41:44,528 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 138.34 -4891.1 15163 -20054 -20054 -0.00045717 -0.00045717 0.00060956 1.7611e+05 2024-05-08 01:41:58,866 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.148521 Performance: 63.300 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:42:10,071 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 141.25 -4676.8 15481 -20158 -20158 -0.00060956 -0.00053336 0.00030478 1.7624e+05 2024-05-08 01:42:24,943 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.133346 Performance: 63.303 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:42:41,029 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 140.44 -4801.3 15393 -20194 -20194 -0.00038097 -0.00082862 0.00022858 1.764e+05 2024-05-08 01:42:56,064 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.149656 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:43:29,644 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 140.57 -4763.3 15406 -20170 -20170 -0.00065718 -0.00060003 0.00045717 1.7658e+05 2024-05-08 01:43:45,446 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.150068 Performance: 63.241 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:43:52,744 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 138.69 -4835.3 15200 -20035 -20035 -0.00060003 -0.00055717 0.00022858 1.7669e+05 2024-05-08 01:44:07,099 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.142928 Performance: 63.255 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:44:14,784 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 138.81 -5330.4 15214 -20544 -20544 -0.00072385 -0.00076195 0.00052384 1.7689e+05 2024-05-08 01:44:29,504 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.135707 Performance: 63.266 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:44:36,400 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 138.15 -5023.5 15142 -20165 -20165 -0.00026668 -0.00059051 0.00032383 1.7705e+05 2024-05-08 01:44:52,906 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.145554 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:45:01,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 141.62 -4523.6 15522 -20045 -20045 -0.00030478 -0.00038097 0.00038097 1.7721e+05 2024-05-08 01:45:16,248 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.152861 Performance: 63.285 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:45:23,930 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 140.14 -4852.4 15359 -20212 -20212 -0.00010477 -0.00045717 0.00076195 1.7736e+05 2024-05-08 01:45:39,226 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.158333 Performance: 63.295 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:45:46,623 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 143.52 -4562.3 15730 -20292 -20292 -0.00057146 -0.00064766 0.00053336 1.7754e+05 2024-05-08 01:46:01,569 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.148328 Performance: 63.307 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:46:09,797 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 139.45 -5143.9 15284 -20428 -20428 -0.00038097 -0.00067623 0.00043812 1.777e+05 2024-05-08 01:46:27,333 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.156437 Performance: 63.310 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:46:38,868 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 141.91 -4546.1 15554 -20100 -20100 0 -0.00059051 0.00013334 1.7793e+05 2024-05-08 01:46:52,769 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.134958 Performance: 63.315 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:47:04,393 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 138.77 -4879 15209 -20088 -20088 -0.00053336 -0.00072385 0.00034288 1.7807e+05 2024-05-08 01:47:19,405 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.148254 Performance: 63.316 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:47:42,984 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 142.13 -4654.5 15578 -20233 -20233 -0.00019049 -0.00049527 0.00060956 1.7823e+05 2024-05-08 01:48:09,595 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.143643 Performance: 63.263 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:48:23,327 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 139.99 -4874.3 15343 -20217 -20217 -0.00049527 -0.00044764 0.00053336 1.7843e+05 2024-05-08 01:48:38,530 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.146909 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:48:47,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 140.03 -4859.8 15347 -20207 -20207 -0.00038097 -0.00045717 0.00041907 1.7864e+05 2024-05-08 01:49:03,421 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.173774 Performance: 63.265 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:49:11,506 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 139.53 -4989 15293 -20282 -20282 -0.00047622 -0.00038097 0.00045717 1.7883e+05 2024-05-08 01:49:25,871 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.154964 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:49:32,542 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 139.87 -5035 15329 -20364 -20364 -0.00013334 -0.0004286 0.00091434 1.7897e+05 2024-05-08 01:49:47,783 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.140444 Performance: 63.288 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 01:50:02,936 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 140.72 -5074.4 15423 -20498 -20498 -0.00034288 -0.00053336 0.00053336 1.7919e+05 2024-05-08 01:50:17,390 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.154508 Performance: 63.283 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:50:44,490 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 139.93 -4934.3 15336 -20271 -20271 -0.00045717 -0.00030478 0.00091434 1.7935e+05 2024-05-08 01:50:59,615 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.147102 Performance: 63.248 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:51:10,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 139.29 -4915.4 15266 -20181 -20181 -0.00047622 -0.00045717 0.00057146 1.7949e+05 2024-05-08 01:51:27,406 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.153943 Performance: 63.247 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:51:36,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 142.9 -4117.3 15662 -19779 -19779 0.00019049 -0.00076195 0.00073337 1.7973e+05 2024-05-08 01:51:50,679 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.156554 Performance: 63.257 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:51:57,743 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 140.07 -4481.3 15352 -19833 -19833 -0.00024763 -0.00083814 0.0010286 1.7987e+05 2024-05-08 01:52:13,064 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.150963 Performance: 63.268 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:52:23,185 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 138.01 -4703.2 15126 -19829 -19829 -0.00022382 -0.00038097 0.00045717 1.8001e+05 2024-05-08 01:52:38,337 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.156595 Performance: 63.273 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:52:47,095 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 140.34 -4646.3 15382 -20028 -20028 -0.00022858 -0.00082862 0.00038097 1.8017e+05 2024-05-08 01:53:02,154 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.157271 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:53:26,018 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 140.4 -4796.1 15388 -20184 -20184 0.00034288 -0.0003143 0.00053336 1.8034e+05 2024-05-08 01:53:40,174 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.137066 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:54:10,633 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 139.07 -4949.5 15242 -20192 -20192 -0.00034288 -0.00053336 0.00057146 1.8048e+05 2024-05-08 01:54:26,311 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.134502 Performance: 63.213 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:54:42,903 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 140.54 -4776.2 15404 -20180 -20180 -0.00053336 -0.00053336 0.00067623 1.8073e+05 2024-05-08 01:54:57,996 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.156846 Performance: 63.203 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:55:05,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 138.98 -5126.3 15232 -20358 -20358 0.00023811 -0.00038097 0.00065242 1.8088e+05 2024-05-08 01:55:19,832 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.155533 Performance: 63.215 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:55:27,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 141.3 -4813.8 15487 -20301 -20301 -0.00026668 -0.00047622 0.00080005 1.8106e+05 2024-05-08 01:55:42,470 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.148716 Performance: 63.226 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:55:51,122 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 138.85 -5053.6 15219 -20272 -20272 -0.00038097 -0.00032383 0.00049527 1.8125e+05 2024-05-08 01:56:05,583 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.146705 Performance: 63.236 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:56:19,599 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 141.03 -4733.2 15457 -20190 -20190 -0.00028573 -0.00030478 0.00064766 1.815e+05 2024-05-08 01:56:34,049 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.138340 Performance: 63.233 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 01:56:44,140 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 139.02 -5208.3 15236 -20445 -20445 -0.00026668 -0.00020954 0.00029525 1.8162e+05 2024-05-08 01:56:58,870 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.146343 Performance: 63.239 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 01:57:07,016 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 141.97 -4826.6 15560 -20387 -20387 -0.00045717 -0.00068575 0.00064766 1.8183e+05 2024-05-08 01:57:21,402 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.155579 Performance: 63.250 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:57:35,063 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 141 -4996.1 15454 -20450 -20450 -0.00015239 -0.00043812 0.00099053 1.8203e+05 2024-05-08 01:57:49,549 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.144056 Performance: 63.248 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 01:58:15,542 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 138.7 -5312.2 15201 -20513 -20513 -0.00049527 -0.000781 0.00051431 1.8219e+05 2024-05-08 01:58:30,433 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.134226 Performance: 63.217 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 01:58:59,315 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 139.08 -5111 15244 -20355 -20355 0.00011429 -0.00045717 0.00080005 1.8238e+05 2024-05-08 01:59:13,950 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.135681 Performance: 63.180 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 01:59:21,640 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 140.33 -5026.6 15380 -20407 -20407 -0.00068575 -0.00093339 0.00049527 1.8258e+05 2024-05-08 01:59:37,072 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.151070 Performance: 63.190 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 01:59:45,723 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 138.62 -5373.5 15193 -20567 -20567 -0.00040002 -0.00060956 0.00064766 1.8272e+05 2024-05-08 02:00:00,677 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.153601 Performance: 63.198 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 02:00:09,986 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 141.85 -5118 15547 -20665 -20665 -0.00057146 -0.00089529 0.00068575 1.8295e+05 2024-05-08 02:00:25,226 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.148361 Performance: 63.205 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:00:34,840 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 140.69 -5060.3 15419 -20480 -20480 -0.00045717 -0.00047622 0.00048574 1.8313e+05 2024-05-08 02:00:49,676 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.155504 Performance: 63.211 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:00:57,838 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 139.41 -5251.5 15280 -20531 -20531 -0.00041907 -0.00051431 0.00036193 1.8332e+05 2024-05-08 02:01:12,651 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.142205 Performance: 63.221 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 02:01:22,388 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 141.85 -4879.9 15547 -20427 -20427 -0.00034288 -0.00072385 0.00049527 1.8352e+05 2024-05-08 02:01:37,598 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.139394 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 02:01:46,669 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 138.74 -5218.7 15206 -20425 -20425 -0.00059051 -0.00068575 0.00072385 1.8371e+05 2024-05-08 02:02:01,275 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.139558 Performance: 63.235 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 02:02:10,761 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 140.21 -5197.8 15367 -20565 -20565 -0.00030478 -0.00015239 0.00047622 1.8392e+05 2024-05-08 02:02:26,329 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.143739 Performance: 63.240 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 02:02:52,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 139.17 -5217 15253 -20470 -20470 -0.00034288 -0.00049527 0.00053336 1.8411e+05 2024-05-08 02:03:07,311 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.148633 Performance: 63.209 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:03:17,226 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 138.91 -4990.1 15225 -20215 -20215 -0.00072385 -0.00045717 0.0007429 1.843e+05 2024-05-08 02:03:34,460 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.148390 Performance: 63.210 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:03:44,421 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 140.85 -5146 15437 -20583 -20583 -0.00053336 -0.00064766 0.00068575 1.8445e+05 2024-05-08 02:03:59,592 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.135303 Performance: 63.215 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:04:10,254 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 141.6 -4988.3 15520 -20508 -20508 0 -0.00030478 0.00080005 1.8467e+05 2024-05-08 02:04:25,301 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.134581 Performance: 63.218 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 02:04:33,206 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 139.24 -5146.6 15260 -20407 -20407 -0.00057146 -0.00062861 0.00081909 1.8486e+05 2024-05-08 02:04:48,216 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.138130 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 02:04:55,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 139.52 -5136.2 15291 -20427 -20427 -0.00099053 -0.00047622 -0.00044288 1.8509e+05 2024-05-08 02:05:10,438 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.138294 Performance: 63.240 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 02:05:18,131 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 143.27 -5057 15702 -20759 -20759 -0.00059051 -0.00083814 0.00076195 1.8523e+05 2024-05-08 02:05:33,528 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.146992 Performance: 63.249 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:05:40,238 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 140.7 -5257.9 15421 -20679 -20679 -0.00024763 -0.00049527 0.00087624 1.8542e+05 2024-05-08 02:05:54,077 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.134509 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:06:05,355 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 139.99 -5319.5 15343 -20662 -20662 -0.00020954 -0.00053336 0.00060956 1.8562e+05 2024-05-08 02:06:19,997 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.155388 Performance: 63.268 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:06:34,733 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 137.83 -5507.7 15107 -20614 -20614 -0.00053336 -0.00032383 0.0007429 1.8579e+05 2024-05-08 02:06:49,045 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.134139 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:07:12,929 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 138.85 -5356.7 15218 -20575 -20575 -0.00026668 -0.00088576 0.00055241 1.8598e+05 2024-05-08 02:07:26,899 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.149939 Performance: 63.240 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 02:07:35,150 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 140.17 -5213.9 15363 -20577 -20577 -0.00011429 -0.00030478 0.00069528 1.8617e+05 2024-05-08 02:07:49,241 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.154749 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:07:57,479 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 139.14 -5043.2 15250 -20293 -20293 -0.00032383 -0.00092386 0.0003524 1.8638e+05 2024-05-08 02:08:11,605 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.144871 Performance: 63.262 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:08:20,111 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 136.95 -5614.7 15010 -20624 -20624 -0.00062861 -0.00049527 0.00057146 1.8654e+05 2024-05-08 02:08:34,541 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.151589 Performance: 63.272 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:08:42,047 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 138.1 -5234.1 15136 -20370 -20370 -0.00068575 -0.00064766 0.0010572 1.8668e+05 2024-05-08 02:08:56,897 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.139112 Performance: 63.283 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:09:06,722 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 139.34 -4998.7 15272 -20271 -20271 -0.00022858 -0.00034288 0.00059051 1.8693e+05 2024-05-08 02:09:21,034 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.136852 Performance: 63.290 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 02:09:37,848 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 138.68 -5093.1 15199 -20292 -20292 -0.00038097 -0.00083814 0.00045717 1.8709e+05 2024-05-08 02:09:52,284 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.145006 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:10:01,512 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 139.61 -4890.3 15302 -20192 -20192 1.9049e-05 -0.00019049 0.00053336 1.8726e+05 2024-05-08 02:10:16,186 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.182612 Performance: 63.289 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 02:10:24,445 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 140.36 -5287.5 15384 -20671 -20671 -0.00055241 -0.00068575 0.00026668 1.8739e+05 2024-05-08 02:10:38,933 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.133823 Performance: 63.299 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 02:11:04,150 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 137.32 -5093.2 15051 -20144 -20144 -0.00026668 -0.00026668 0.0006667 1.8757e+05 2024-05-08 02:11:19,426 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.159415 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:11:37,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 140.01 -4824.1 15345 -20170 -20170 -0.00011429 -0.00085719 0.00083814 1.8774e+05 2024-05-08 02:11:53,178 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.148379 Performance: 63.255 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:12:11,819 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 141.12 -4965.3 15467 -20432 -20432 -0.0003143 -0.00030478 0.0006667 1.8789e+05 2024-05-08 02:12:27,060 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.144570 Performance: 63.241 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 02:12:39,253 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 140.19 -5114.1 15365 -20479 -20479 -0.00027621 -0.00080005 0.00083814 1.8809e+05 2024-05-08 02:12:53,945 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.156039 Performance: 63.242 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:13:05,314 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 141.78 -5079.7 15540 -20619 -20619 -0.00024763 -0.0004286 0.00031907 1.8825e+05 2024-05-08 02:13:20,203 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.153360 Performance: 63.244 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:13:28,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 140.29 -5194.6 15376 -20571 -20571 -0.00040002 -0.00087624 0.00030478 1.8841e+05 2024-05-08 02:13:41,792 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.140302 Performance: 63.257 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:13:57,303 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 137.79 -5212.7 15102 -20314 -20314 0.00038097 -0.00049527 0.00083814 1.886e+05 2024-05-08 02:14:12,150 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.147448 Performance: 63.250 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:14:23,979 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 142.46 -5051.9 15614 -20666 -20666 -0.0003905 -0.00076195 0.00083814 1.8874e+05 2024-05-08 02:14:38,110 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.134883 Performance: 63.253 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:14:44,837 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 138.78 -5254.2 15211 -20465 -20465 -0.00053336 -0.00072385 0.00055241 1.8894e+05 2024-05-08 02:14:59,391 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.140985 Performance: 63.267 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:15:08,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 139.39 -5160.1 15277 -20437 -20437 -0.00040002 -0.00053336 0.0007429 1.8912e+05 2024-05-08 02:15:22,694 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.140563 Performance: 63.275 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:15:46,352 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 137.44 -5591.3 15063 -20655 -20655 -0.00053336 -0.00055241 0.00062861 1.8926e+05 2024-05-08 02:16:01,299 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.150311 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 02:16:09,905 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 138.54 -5046.3 15184 -20230 -20230 -0.00047622 -0.00095243 0.00092386 1.8946e+05 2024-05-08 02:16:26,241 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.161375 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:16:38,632 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 138.12 -5493.4 15138 -20631 -20631 -0.00072385 -0.00076195 0.0006667 1.8962e+05 2024-05-08 02:16:52,597 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.143759 Performance: 63.258 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:17:04,128 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 140.07 -5221.2 15352 -20573 -20573 -0.00041907 -0.00068575 0.0007429 1.8984e+05 2024-05-08 02:17:18,412 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.143923 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:17:27,165 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 141.29 -5344 15486 -20830 -20830 -0.00049527 -0.00083814 0.00082386 1.9002e+05 2024-05-08 02:17:43,697 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.154521 Performance: 63.266 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:18:00,799 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 140.32 -5146.5 15380 -20526 -20526 -0.00034288 -0.00091434 0.0010286 1.9021e+05 2024-05-08 02:18:15,813 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.153578 Performance: 63.255 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:18:22,958 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 141.24 -4842 15480 -20322 -20322 -0.00036669 -0.00073337 0.00060956 1.904e+05 2024-05-08 02:18:37,779 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.138409 Performance: 63.267 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 02:18:44,682 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 140.91 -5064.8 15444 -20508 -20508 -3.8097e-05 -0.00091434 0.00053336 1.9056e+05 2024-05-08 02:18:59,055 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.135648 Performance: 63.280 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:19:08,215 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 139.47 -5244.4 15286 -20530 -20530 -0.00060956 -0.00038097 0.00034288 1.9077e+05 2024-05-08 02:19:23,229 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.148577 Performance: 63.287 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 02:20:33,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 139 -5211.6 15235 -20447 -20447 -0.00030478 -0.00046669 0.00057146 1.9096e+05 2024-05-08 02:20:50,674 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.143513 Performance: 63.156 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:21:01,041 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 137.23 -5339.6 15041 -20381 -20381 -0.00034288 -0.000781 0.00060956 1.9113e+05 2024-05-08 02:21:16,534 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.145127 Performance: 63.159 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:21:29,120 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 140.44 -5171.6 15393 -20565 -20565 -0.00032383 -0.00062861 0.00034288 1.9133e+05 2024-05-08 02:21:43,736 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.146830 Performance: 63.159 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:21:54,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 141.16 -5177.4 15471 -20649 -20649 -0.00057146 -0.00053336 0.00051431 1.9152e+05 2024-05-08 02:22:09,470 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.146996 Performance: 63.163 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:22:19,496 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 140.5 -4941.5 15399 -20341 -20341 -0.00030478 -0.00072385 0.00045717 1.9175e+05 2024-05-08 02:22:34,936 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.146164 Performance: 63.167 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:22:41,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 138.44 -5323 15173 -20496 -20496 -0.00030478 -0.00091434 0.00095243 1.919e+05 2024-05-08 02:22:56,947 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.148498 Performance: 63.178 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 02:23:05,132 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 140.9 -4930.7 15442 -20373 -20373 -0.00011429 -0.00063813 0.00085719 1.921e+05 2024-05-08 02:23:22,869 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.150189 Performance: 63.182 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 02:23:32,931 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 140.42 -5041.7 15390 -20431 -20431 -0.00041907 -0.00060956 0.00055241 1.9228e+05 2024-05-08 02:23:47,307 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.141618 Performance: 63.188 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 02:24:01,189 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 140.2 -5019.1 15366 -20385 -20385 0.00030478 -0.00060956 0.00053336 1.9244e+05 2024-05-08 02:24:18,585 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.143975 Performance: 63.179 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 02:24:47,853 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 140.17 -5194 15363 -20557 -20557 0.00013334 -0.00076195 0.00085719 1.9263e+05 2024-05-08 02:25:02,765 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.155038 Performance: 63.143 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 02:25:10,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 139.45 -5221.9 15284 -20506 -20506 0.00041907 -0.00057146 0.00080005 1.9283e+05 2024-05-08 02:25:26,107 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.173354 Performance: 63.152 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:25:34,492 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 142.2 -5173.9 15585 -20759 -20759 0.00053336 -0.00076195 0.00080005 1.93e+05 2024-05-08 02:25:49,613 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.154985 Performance: 63.160 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 02:25:58,709 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 140.23 -5329 15369 -20698 -20698 0.00030478 -0.00060956 0.00060956 1.9317e+05 2024-05-08 02:26:13,364 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.139447 Performance: 63.168 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 02:26:45,555 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 140.15 -5351.4 15361 -20712 -20712 0.00041907 -0.00076195 0.00087624 1.9337e+05 2024-05-08 02:27:02,005 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.157024 Performance: 63.122 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 02:27:09,262 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 140.45 -5374.6 15393 -20768 -20768 -7.6195e-05 -0.00022858 0.00068575 1.9349e+05 2024-05-08 02:27:23,995 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.149811 Performance: 63.134 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 02:27:36,225 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 139.02 -5461.9 15237 -20699 -20699 -0.00020001 -0.00057146 0.00099053 1.9369e+05 2024-05-08 02:27:51,629 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.142710 Performance: 63.133 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 02:28:04,568 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 138.84 -5055.6 15217 -20273 -20273 -0.00047622 -0.00060956 0.00045717 1.939e+05 2024-05-08 02:28:19,487 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.139384 Performance: 63.132 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 02:28:48,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 139.51 -5359.4 15291 -20650 -20650 -0.00044764 -0.00041907 0.00041907 1.9407e+05 2024-05-08 02:29:03,979 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.155028 Performance: 63.095 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 02:29:22,829 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 140.4 -5362.7 15388 -20751 -20751 -0.0003143 -0.00091434 0.00087624 1.9427e+05 2024-05-08 02:29:37,834 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.151322 Performance: 63.082 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 02:29:50,348 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 140.09 -5435.9 15355 -20790 -20790 -0.00057146 -0.00043812 0.00083814 1.9448e+05 2024-05-08 02:30:05,363 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.146123 Performance: 63.081 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 02:30:19,776 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 141.45 -4943.9 15504 -20447 -20447 -0.0007429 -0.00038097 0.00068575 1.9469e+05 2024-05-08 02:30:35,655 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.167670 Performance: 63.075 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 02:31:09,981 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 140.81 -4842.5 15433 -20276 -20276 -0.00032383 -0.00062861 0.00030478 1.949e+05 2024-05-08 02:31:24,701 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.146405 Performance: 63.029 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 02:31:33,459 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 141.3 -4980.7 15486 -20467 -20467 1.9049e-05 -0.00045717 0.00057146 1.9506e+05 2024-05-08 02:31:51,087 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.150150 Performance: 63.031 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 02:32:15,453 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 141.09 -4942 15463 -20405 -20405 0.00020954 -0.00064766 0.00022858 1.9529e+05 2024-05-08 02:32:29,419 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.146077 Performance: 63.008 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 02:33:00,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 139.99 -4672.5 15343 -20015 -20015 -0.00055241 -0.00083814 0.00098101 1.9552e+05 2024-05-08 02:33:15,121 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.151791 Performance: 62.969 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 02:33:38,998 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 138.93 -5061 15227 -20288 -20288 -0.00030002 -0.00057146 0.00055241 1.9567e+05 2024-05-08 02:33:54,141 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.148110 Performance: 62.945 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 02:34:08,182 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 139.81 -4840.9 15324 -20165 -20165 -0.0003143 -0.00040002 0.000781 1.9584e+05 2024-05-08 02:34:23,780 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.146059 Performance: 62.940 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 02:34:36,060 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 140.48 -5046 15397 -20443 -20443 0.00020954 -0.00038097 0.00060956 1.9598e+05 2024-05-08 02:34:51,894 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.155327 Performance: 62.939 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 02:35:01,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 139.84 -5152.2 15327 -20479 -20479 -0.00045717 -0.00076195 0.00045717 1.9623e+05 2024-05-08 02:35:17,873 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.142640 Performance: 62.942 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 02:35:29,256 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 140.88 -4903.5 15440 -20344 -20344 0.00015239 -0.00022858 0.00053336 1.9639e+05 2024-05-08 02:35:44,296 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.137769 Performance: 62.944 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 02:36:02,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 141.95 -4562.1 15557 -20119 -20119 -0.00040002 -0.00068575 0.00049527 1.9658e+05 2024-05-08 02:36:17,286 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.136561 Performance: 62.932 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 02:36:30,388 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 143.02 -4768.4 15675 -20443 -20443 6.667e-05 -0.00072385 0.0004286 1.9674e+05 2024-05-08 02:36:45,716 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.143722 Performance: 62.930 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 02:37:02,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 138.95 -5271.4 15229 -20500 -20500 -0.00053336 -0.00036193 0.00015239 1.9697e+05 2024-05-08 02:37:17,443 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.142775 Performance: 62.921 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 02:37:33,079 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 140.37 -4939.1 15384 -20323 -20323 0.00014287 -0.00051431 0.00053336 1.9715e+05 2024-05-08 02:37:50,391 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.138430 Performance: 62.910 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 02:38:18,353 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 140.73 -5098 15424 -20522 -20522 -0.00026668 -0.00032383 0.00020954 1.973e+05 2024-05-08 02:38:34,961 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.148076 Performance: 62.874 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 02:38:48,280 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 140.33 -5172.4 15381 -20553 -20553 0.00030478 -0.00045717 0.00034288 1.9746e+05 2024-05-08 02:39:03,528 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.144799 Performance: 62.872 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 02:39:12,202 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 137.4 -5580.3 15059 -20639 -20639 -0.00057146 -0.00050479 0.00045717 1.9765e+05 2024-05-08 02:39:30,618 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.142197 Performance: 62.873 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 02:39:42,086 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 138.65 -5441.8 15196 -20638 -20638 5.7146e-05 -0.00093339 0.00055717 1.9781e+05 2024-05-08 02:39:56,733 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.160210 Performance: 62.876 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 02:40:07,790 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 139.58 -5152.5 15298 -20450 -20450 -0.00032383 -0.0006667 0.00037145 1.9804e+05 2024-05-08 02:40:21,968 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.137209 Performance: 62.880 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 02:40:31,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 140.56 -4992.3 15405 -20397 -20397 -0.00014287 -0.00029049 0.00046669 1.9821e+05 2024-05-08 02:40:46,880 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.160965 Performance: 62.886 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 02:41:10,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 138.96 -5121.4 15230 -20351 -20351 -0.00027621 -0.00062861 0.00045717 1.9837e+05 2024-05-08 02:41:24,544 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.131921 Performance: 62.864 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 02:41:50,484 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 139.36 -5155.6 15275 -20430 -20430 -0.00072385 -0.00034288 0.00060003 1.9852e+05 2024-05-08 02:42:05,720 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.152373 Performance: 62.836 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 02:42:30,465 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 137.25 -5210.1 15043 -20253 -20253 -0.00057146 -0.0007048 0.00041907 1.9869e+05 2024-05-08 02:42:50,231 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.144736 Performance: 62.801 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:43:03,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 139.23 -5200.2 15260 -20460 -20460 0.00015239 -0.00068575 0.00083814 1.9887e+05 2024-05-08 02:43:18,548 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.150428 Performance: 62.799 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:43:30,460 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 139.55 -5178.5 15294 -20473 -20473 -0.00068575 -0.0007048 0.00051431 1.9904e+05 2024-05-08 02:43:45,863 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.153737 Performance: 62.800 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:44:01,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 138.67 -5591.7 15199 -20790 -20790 0.00026668 -0.00049527 0.00051431 1.993e+05 2024-05-08 02:44:17,089 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.155113 Performance: 62.792 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:44:25,542 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 141.38 -5176.1 15495 -20671 -20671 -0.00045717 -0.00049527 0.00083814 1.995e+05 2024-05-08 02:44:43,583 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.144935 Performance: 62.794 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:44:55,078 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 141.77 -5009.7 15538 -20548 -20548 -0.00064766 -0.00059051 0.0010667 1.9971e+05 2024-05-08 02:45:10,399 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.158574 Performance: 62.795 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:45:20,795 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 138.27 -5699.8 15155 -20855 -20855 -0.0006667 -0.00091434 0.00019049 1.999e+05 2024-05-08 02:45:36,313 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.153750 Performance: 62.799 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:45:44,981 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 140.17 -5270 15363 -20633 -20633 -0.000781 -0.00060956 0.00076195 2.0007e+05 2024-05-08 02:46:03,477 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.157357 Performance: 62.799 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:46:16,993 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 139.39 -5245.3 15277 -20522 -20522 -0.00041907 -0.00046669 0.00049527 2.0028e+05 2024-05-08 02:46:31,813 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.148309 Performance: 62.798 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 02:47:13,443 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 140.91 -4943.1 15444 -20387 -20387 0.00026668 -0.00060956 0.00072385 2.0045e+05 2024-05-08 02:47:29,071 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.154686 Performance: 62.737 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 02:47:47,906 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 140.37 -5145.5 15385 -20530 -20530 -0.00030478 -0.00024287 0.00028573 2.0061e+05 2024-05-08 02:48:02,962 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.145509 Performance: 62.724 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 02:48:48,351 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 140.44 -5130.4 15392 -20523 -20523 -0.00083814 -0.00049527 0.00034288 2.0081e+05 2024-05-08 02:49:03,625 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.150552 Performance: 62.656 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 02:49:13,717 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 141.25 -4835.5 15481 -20317 -20317 -0.00057146 -0.00060956 0.00057622 2.0105e+05 2024-05-08 02:49:27,878 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.150526 Performance: 62.663 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 02:49:38,423 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 139.28 -5027.1 15265 -20292 -20292 1.9049e-05 -0.00085719 0.00045717 2.0123e+05 2024-05-08 02:49:53,687 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.153913 Performance: 62.666 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 02:50:03,830 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 140.24 -5014.4 15370 -20385 -20385 -0.00026668 -0.00068575 0.00053336 2.0142e+05 2024-05-08 02:50:18,865 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.139685 Performance: 62.671 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 02:50:31,390 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 137.93 -5378.8 15118 -20497 -20497 -0.00045717 -0.00023811 0.00080005 2.016e+05 2024-05-08 02:50:46,330 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.150432 Performance: 62.672 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 02:51:14,180 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 141.02 -5067.8 15456 -20523 -20523 -0.00034288 -0.00059051 0.00087624 2.0178e+05 2024-05-08 02:51:29,979 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.147512 Performance: 62.639 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 02:51:43,578 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 141.57 -4687.6 15516 -20204 -20204 -0.00057146 -0.00061908 0.00040002 2.02e+05 2024-05-08 02:51:59,156 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.153778 Performance: 62.636 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 02:52:11,304 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 141.44 -5072.8 15502 -20575 -20575 0.00036193 -0.00067623 0.0007429 2.0219e+05 2024-05-08 02:52:25,922 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.149634 Performance: 62.637 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 02:52:33,036 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 139.74 -5068.6 15316 -20384 -20384 -0.00032383 -0.00051431 0.00068575 2.0236e+05 2024-05-08 02:52:48,038 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.151172 Performance: 62.648 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 02:52:58,305 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 139.54 -5086.2 15294 -20380 -20380 -0.00053336 -0.00022858 0.00049527 2.0251e+05 2024-05-08 02:53:13,058 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.142994 Performance: 62.654 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 02:54:35,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 140.97 -4994.6 15450 -20445 -20445 0.00026668 -0.00057146 0.00057146 2.027e+05 2024-05-08 02:54:52,821 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.157038 Performance: 62.508 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 02:55:00,977 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 139.61 -5279.9 15301 -20581 -20581 -0.00047622 -0.00038097 0.00041907 2.0289e+05 2024-05-08 02:55:15,686 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.149940 Performance: 62.518 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 02:55:37,596 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 140.19 -5109.5 15365 -20475 -20475 0.00022858 -0.00062861 0.00076195 2.0306e+05 2024-05-08 02:55:54,446 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.145607 Performance: 62.495 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 02:56:09,158 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 137.64 -5304.6 15086 -20390 -20390 -0.00034288 -0.00081909 0.00060956 2.0322e+05 2024-05-08 02:56:24,981 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.150889 Performance: 62.489 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 02:56:33,186 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 143.49 -4869.9 15727 -20597 -20597 0.00034288 -0.00040955 0.00076195 2.0337e+05 2024-05-08 02:56:48,379 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.156704 Performance: 62.498 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 02:57:14,964 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 139.62 -5302.1 15303 -20605 -20605 -0.00015239 -0.0006667 0.00043812 2.0352e+05 2024-05-08 02:57:29,829 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.141833 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 02:57:39,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 139.2 -5227.8 15256 -20484 -20484 0 -0.00030478 0.00068575 2.0371e+05 2024-05-08 02:57:54,032 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.138217 Performance: 62.477 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 02:58:01,990 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 138.84 -5288.1 15217 -20505 -20505 0.00011429 -0.00080005 0.00034288 2.039e+05 2024-05-08 02:58:16,393 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.136044 Performance: 62.488 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 02:58:23,065 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 140.89 -5141.5 15442 -20584 -20584 -0.00041907 -0.00073337 0.00051431 2.0409e+05 2024-05-08 02:58:38,218 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.133348 Performance: 62.499 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 02:58:46,227 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 140.51 -5311.6 15400 -20712 -20712 0.00044764 -0.00045717 0.00062861 2.0427e+05 2024-05-08 02:59:01,095 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.165181 Performance: 62.509 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 02:59:08,295 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 139.5 -5098.4 15289 -20388 -20388 0.00045717 -0.00087624 0.00068575 2.0449e+05 2024-05-08 02:59:22,770 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.146749 Performance: 62.521 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 02:59:48,475 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 141.65 -5092.1 15525 -20617 -20617 -0.00020954 -0.00095243 0.00043812 2.0461e+05 2024-05-08 03:00:16,499 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.144702 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:00:25,173 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 138.98 -5116.9 15233 -20350 -20350 -0.00060003 -0.00059051 0.00047146 2.0487e+05 2024-05-08 03:00:40,381 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.152334 Performance: 62.476 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:00:50,875 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 141.54 -4859.6 15513 -20373 -20373 0.00053336 -0.00023811 0.00068575 2.0505e+05 2024-05-08 03:01:05,376 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.152672 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:01:21,913 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 139.54 -5324.7 15294 -20618 -20618 -0.00013334 -0.00072385 0.0007429 2.0517e+05 2024-05-08 03:01:37,216 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.151544 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:01:49,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 141.53 -4972 15511 -20483 -20483 0.00022858 -0.00060956 0.00020001 2.0534e+05 2024-05-08 03:02:03,855 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.149799 Performance: 62.475 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:02:11,094 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 141.64 -4737.9 15524 -20262 -20262 9.5243e-05 -0.00091434 0.00047622 2.0553e+05 2024-05-08 03:02:26,942 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.135375 Performance: 62.484 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:02:34,305 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 140.29 -4978.2 15376 -20354 -20354 -0.00030478 -0.00060956 0.00034288 2.0571e+05 2024-05-08 03:02:48,638 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.145149 Performance: 62.496 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:02:56,984 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 137.99 -5384.8 15124 -20509 -20509 0.00034288 -0.00085719 0.00083814 2.0584e+05 2024-05-08 03:03:13,138 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.130996 Performance: 62.503 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:03:20,649 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 139.4 -5191.9 15278 -20470 -20470 -0.00038097 -0.00049527 0.00060956 2.0606e+05 2024-05-08 03:03:35,809 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.146491 Performance: 62.512 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 03:04:12,996 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 139.74 -5333.7 15316 -20649 -20649 -0.00011429 -0.00041907 0.00015239 2.0621e+05 2024-05-08 03:04:28,505 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.151015 Performance: 62.463 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:04:46,762 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 140.46 -4831.8 15395 -20227 -20227 -0.00044764 -0.00062861 0.00038097 2.0645e+05 2024-05-08 03:05:02,127 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.147458 Performance: 62.451 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:05:12,650 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 139.87 -5146.8 15330 -20476 -20476 -0.00043336 -0.0005667 0.00087624 2.0663e+05 2024-05-08 03:05:27,513 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.136484 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:05:36,219 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 140.87 -5166.2 15440 -20606 -20606 -3.8097e-05 -0.00048574 0.00087624 2.068e+05 2024-05-08 03:05:50,713 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.146509 Performance: 62.464 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:05:58,194 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 140.18 -5130.5 15364 -20494 -20494 -0.00021906 -0.00097148 0.00053336 2.0698e+05 2024-05-08 03:06:13,259 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.142844 Performance: 62.474 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:06:20,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 139.15 -5443.2 15251 -20694 -20694 -0.00055241 -0.00057146 0.00068575 2.0713e+05 2024-05-08 03:06:36,188 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.181891 Performance: 62.484 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:06:47,906 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 139.44 -5366 15283 -20649 -20649 -0.00029525 -0.00068575 0.00057146 2.0733e+05 2024-05-08 03:07:02,657 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.138715 Performance: 62.486 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:07:12,344 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 139.44 -5128.6 15283 -20412 -20412 -0.00068575 -0.00083814 0.00060003 2.075e+05 2024-05-08 03:07:27,217 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.150103 Performance: 62.492 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:07:35,635 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 138.79 -5187.4 15212 -20399 -20399 0.00019525 -0.00094291 0.00041907 2.0768e+05 2024-05-08 03:07:49,828 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.145997 Performance: 62.502 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:08:12,335 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 139.14 -5054.7 15250 -20305 -20305 -0.00054289 -0.00055241 0.00072385 2.0787e+05 2024-05-08 03:08:27,221 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.157473 Performance: 62.483 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:08:53,133 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 138.37 -5413.6 15165 -20579 -20579 -0.00055241 -0.00095243 0.00060956 2.0808e+05 2024-05-08 03:09:08,809 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.159320 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:09:17,010 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 138.93 -5251.3 15227 -20478 -20478 -0.00015239 -0.00068575 0.00091434 2.082e+05 2024-05-08 03:09:32,534 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.147398 Performance: 62.463 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:09:40,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 140.61 -5259.5 15411 -20671 -20671 -0.00038097 -0.00091434 0.00045717 2.0833e+05 2024-05-08 03:09:55,384 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.134512 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:10:03,364 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 144.13 -4694.3 15797 -20491 -20491 -0.00013334 -0.0010667 0.00081909 2.0858e+05 2024-05-08 03:10:19,241 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.144453 Performance: 62.480 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:10:29,040 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 139.98 -5182.8 15342 -20525 -20525 -0.00022858 -0.00057146 0.0007429 2.0874e+05 2024-05-08 03:10:43,990 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.143027 Performance: 62.486 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:10:52,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 139.46 -5252.7 15285 -20538 -20538 -0.00045717 -0.00076195 0.00060956 2.0894e+05 2024-05-08 03:11:07,436 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.151412 Performance: 62.494 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:11:20,833 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 140.48 -4851.4 15397 -20248 -20248 -0.00053336 -0.00053336 0.00038097 2.0916e+05 2024-05-08 03:11:37,044 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.133314 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:11:50,811 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 139.89 -5041.9 15332 -20374 -20374 -0.00045717 -0.00059051 0.00050479 2.0932e+05 2024-05-08 03:12:05,033 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.139939 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:12:23,876 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 140.92 -5099.4 15445 -20544 -20544 0.00034288 -0.00041907 0.00076195 2.0951e+05 2024-05-08 03:12:38,867 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.150109 Performance: 62.478 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:13:03,101 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 139.43 -5070.4 15281 -20352 -20352 -0.00025716 -0.00085719 0.00045717 2.0967e+05 2024-05-08 03:13:18,483 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.147633 Performance: 62.454 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:13:28,229 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 140.34 -5193.1 15381 -20574 -20574 -0.00041907 -0.00097148 0.00057146 2.0984e+05 2024-05-08 03:13:42,941 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.154910 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:13:51,801 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 140.26 -4922.2 15372 -20295 -20295 -0.00013334 -0.00041907 0.00038097 2.1003e+05 2024-05-08 03:14:06,443 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.156539 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:14:13,176 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 140.72 -5291.2 15423 -20714 -20714 -0.00053336 -0.00068575 0.00047622 2.1024e+05 2024-05-08 03:14:32,194 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.164634 Performance: 62.472 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:14:40,986 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 141.68 -5395.9 15528 -20924 -20924 -0.00024763 -0.00083814 0.00068575 2.1041e+05 2024-05-08 03:14:55,450 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.151480 Performance: 62.481 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:15:02,712 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 141.51 -4978.6 15509 -20488 -20488 -0.00040955 -0.00060956 0.00060956 2.1066e+05 2024-05-08 03:15:19,365 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.138444 Performance: 62.488 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:15:40,359 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 140.3 -5326.9 15377 -20704 -20704 -0.00038097 -0.00049527 0.00054289 2.1083e+05 2024-05-08 03:15:54,625 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.144043 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:16:06,054 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 139.87 -4964.9 15330 -20295 -20295 -0.00030478 -0.00083814 0.00049527 2.1105e+05 2024-05-08 03:16:21,296 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.151007 Performance: 62.475 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:16:43,196 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 139.11 -5218.8 15247 -20466 -20466 -0.00040002 -0.00038097 0.00032383 2.1122e+05 2024-05-08 03:16:57,358 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.154781 Performance: 62.459 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:17:20,642 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 139.33 -5111 15270 -20381 -20381 -0.00040002 -0.00053336 0.00057146 2.1138e+05 2024-05-08 03:17:35,547 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.152021 Performance: 62.439 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:17:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 139.88 -5150.7 15331 -20482 -20482 -0.0006667 -0.0006667 0.00072385 2.1153e+05 2024-05-08 03:17:58,673 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.138251 Performance: 62.448 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:18:08,579 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 139.49 -4867.5 15289 -20156 -20156 -0.00055241 -0.00045717 0.00076195 2.1176e+05 2024-05-08 03:18:22,974 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.150298 Performance: 62.454 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:18:31,875 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 139.05 -4978.1 15240 -20218 -20218 -0.00028573 -0.00080005 0.00076195 2.1193e+05 2024-05-08 03:18:47,295 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.153805 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:18:57,417 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 140.22 -5133.8 15368 -20502 -20502 -0.00052384 -0.00065718 0.00047622 2.1205e+05 2024-05-08 03:19:11,583 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.148518 Performance: 62.467 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:19:19,739 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 140.51 -4991.8 15400 -20392 -20392 -0.0003905 -0.00053336 0.00076195 2.1217e+05 2024-05-08 03:19:37,485 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.131850 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:19:55,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 140.83 -4909.9 15435 -20345 -20345 -0.00083814 -0.00055241 0.00087624 2.1239e+05 2024-05-08 03:20:09,805 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.156388 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:20:23,757 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 138.8 -4960.6 15213 -20173 -20173 -0.00049527 -0.00099053 0.00045717 2.1252e+05 2024-05-08 03:20:38,886 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.148062 Performance: 62.459 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:21:00,209 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 140 -5205.6 15344 -20549 -20549 -0.00036193 -0.00049527 0.00041907 2.127e+05 2024-05-08 03:21:13,761 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.135433 Performance: 62.445 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:21:26,458 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 140.61 -4997.5 15411 -20408 -20408 -0.00048574 -0.00091434 0.0006667 2.1288e+05 2024-05-08 03:21:40,492 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.146252 Performance: 62.447 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:21:53,165 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 142.51 -4690.5 15619 -20309 -20309 -1.9049e-05 -0.00045717 0.00080005 2.1303e+05 2024-05-08 03:22:07,613 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.151166 Performance: 62.448 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:22:20,679 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 140.92 -5083.1 15445 -20528 -20528 -0.00049527 -0.00034288 0.00045717 2.1322e+05 2024-05-08 03:22:35,423 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.140287 Performance: 62.448 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:22:45,019 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 138.72 -5211.1 15204 -20415 -20415 -0.00072385 -0.0005286 0.0007048 2.134e+05 2024-05-08 03:23:02,648 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.153197 Performance: 62.448 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:23:29,426 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 139.6 -5192.1 15300 -20492 -20492 0.00013334 -0.00083814 0.00076195 2.1355e+05 2024-05-08 03:23:43,772 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.150208 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:24:00,493 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 140.55 -4888.3 15404 -20292 -20292 -0.00060956 -0.00072385 0.00071433 2.1374e+05 2024-05-08 03:24:15,479 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.145251 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:24:26,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 137.82 -5428.3 15105 -20533 -20533 -0.00057146 -0.00036193 0.00045717 2.1392e+05 2024-05-08 03:24:41,315 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.150474 Performance: 62.419 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:25:01,948 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 139.71 -5086.6 15312 -20399 -20399 -0.00030478 -0.00059051 0.00049527 2.1411e+05 2024-05-08 03:25:17,380 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.159720 Performance: 62.403 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 03:25:25,433 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 139.05 -4863.9 15240 -20103 -20103 0.00040002 -0.00040002 0.00027621 2.1435e+05 2024-05-08 03:25:39,420 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.147985 Performance: 62.413 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:25:46,595 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 141.64 -4704.6 15524 -20228 -20228 -0.00068575 -0.00039526 0.00041907 2.1452e+05 2024-05-08 03:26:04,125 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.160126 Performance: 62.419 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:26:11,476 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 140.84 -4815.1 15436 -20251 -20251 -0.00045717 -0.00057146 0.00030478 2.1468e+05 2024-05-08 03:26:25,148 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.146802 Performance: 62.432 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:26:41,805 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 141.99 -4534.2 15563 -20097 -20097 -0.00044764 -0.00057146 0.00076195 2.1487e+05 2024-05-08 03:26:55,863 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.148310 Performance: 62.426 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:27:04,181 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 141.39 -4594 15496 -20090 -20090 0.00028573 -0.00076195 0.0006667 2.1503e+05 2024-05-08 03:27:18,643 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.147745 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:27:39,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 140.63 -4804 15413 -20217 -20217 -0.00064766 -0.00038097 0.00081909 2.1517e+05 2024-05-08 03:28:03,996 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.145961 Performance: 62.402 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 03:28:14,290 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 140.37 -5110.5 15385 -20495 -20495 -7.6195e-05 -0.00085719 0.00051431 2.1534e+05 2024-05-08 03:28:29,276 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.146779 Performance: 62.406 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 03:28:37,565 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 143.28 -4640 15704 -20344 -20344 0.00013334 -0.00057146 0.00060003 2.1557e+05 2024-05-08 03:28:52,959 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.144405 Performance: 62.414 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:29:00,309 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 138.93 -4885.8 15227 -20112 -20112 -0.00049527 -0.0007048 0.00064766 2.1576e+05 2024-05-08 03:29:15,272 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.144767 Performance: 62.424 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:29:24,080 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 143.38 -4669.6 15715 -20384 -20384 7.6195e-05 -0.0010667 0.00091434 2.1593e+05 2024-05-08 03:29:39,279 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.144052 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:29:49,361 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 140.33 -4993 15381 -20374 -20374 -0.00038097 -0.0007429 0.00049527 2.1609e+05 2024-05-08 03:30:05,152 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.151253 Performance: 62.434 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:30:15,783 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 140.55 -5073.7 15405 -20479 -20479 -0.00053336 -0.00047622 0.00049527 2.1622e+05 2024-05-08 03:30:31,495 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.163141 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:30:42,535 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 138.66 -5170.6 15198 -20368 -20368 -0.0003524 -0.00047622 0.00052384 2.1639e+05 2024-05-08 03:30:56,148 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.166685 Performance: 62.443 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:31:06,888 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 140.54 -4823.1 15404 -20227 -20227 -0.00030478 -0.00068575 0.00045717 2.1658e+05 2024-05-08 03:31:22,342 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.136044 Performance: 62.445 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:31:47,097 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 141.61 -4554.7 15521 -20076 -20076 -0.00024763 -0.00068575 0.00059051 2.1683e+05 2024-05-08 03:32:01,812 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.148998 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:32:20,052 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 139.31 -4963 15268 -20231 -20231 -0.00053813 -0.00068575 0.00083814 2.1699e+05 2024-05-08 03:32:36,018 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.148858 Performance: 62.411 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:32:43,473 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 139.73 -4896.7 15315 -20211 -20211 0.00038097 -0.00087624 0.0007048 2.1717e+05 2024-05-08 03:32:58,873 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.147370 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:33:11,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 138.68 -5162.2 15200 -20362 -20362 0.00017144 -0.0005667 0.00049527 2.1731e+05 2024-05-08 03:33:26,374 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.140997 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:33:34,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 140.05 -4896 15350 -20246 -20246 -0.00043812 -0.00093339 0.00049527 2.1751e+05 2024-05-08 03:33:50,188 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.146885 Performance: 62.428 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:33:55,991 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 141.53 -4680.6 15512 -20193 -20193 -0.00019049 -0.00038097 0.00047622 2.1773e+05 2024-05-08 03:34:13,507 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.151083 Performance: 62.436 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:34:21,563 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 139.15 -5041 15252 -20293 -20293 -7.6195e-05 -0.00055241 0.00064766 2.1786e+05 2024-05-08 03:34:36,946 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.154249 Performance: 62.444 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:34:44,932 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 140.99 -4745.3 15452 -20198 -20198 -0.00041907 -0.00054289 0.00087624 2.1804e+05 2024-05-08 03:34:59,533 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.155215 Performance: 62.453 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:35:07,860 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 141.11 -4753.1 15465 -20218 -20218 -0.00044764 -0.00040002 0.00059051 2.1823e+05 2024-05-08 03:35:22,563 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.140655 Performance: 62.462 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:35:29,143 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 141.31 -4545.4 15488 -20034 -20034 -0.00013334 -0.00053336 0.00064766 2.1842e+05 2024-05-08 03:35:44,487 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.155155 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:35:52,089 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 141.98 -4625.1 15562 -20187 -20187 -0.00030478 -0.00041907 0.00062861 2.1861e+05 2024-05-08 03:36:06,690 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.162926 Performance: 62.483 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:36:14,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 140.19 -4899.4 15365 -20264 -20264 -0.00049527 -0.00097148 0.00060956 2.1882e+05 2024-05-08 03:36:28,952 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.152786 Performance: 62.493 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:36:51,526 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 142.25 -4643.5 15590 -20234 -20234 0.0001381 -0.00060956 0.00041193 2.1894e+05 2024-05-08 03:37:06,409 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.147122 Performance: 62.475 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:37:28,147 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 139.62 -5099 15302 -20401 -20401 -0.00072385 -0.00038097 0.00087624 2.1904e+05 2024-05-08 03:37:43,714 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.164982 Performance: 62.457 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:37:51,613 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 140.14 -4832.5 15360 -20192 -20192 0.00015239 -0.00057146 0.00097148 2.1926e+05 2024-05-08 03:38:05,570 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.139141 Performance: 62.467 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:38:16,645 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 139.32 -4769.4 15270 -20039 -20039 -3.8097e-05 -0.00076195 0.00053336 2.195e+05 2024-05-08 03:38:31,662 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.143588 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:38:38,392 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 138.81 -4984.7 15213 -20198 -20198 -0.0003143 -0.00034288 0.00062861 2.1966e+05 2024-05-08 03:38:55,570 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.143328 Performance: 62.477 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:39:07,162 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 139.88 -4827.3 15331 -20158 -20158 0.00030478 -0.00049527 0.00041907 2.1983e+05 2024-05-08 03:39:21,269 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.143834 Performance: 62.481 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:39:27,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 139.77 -5011.5 15319 -20331 -20331 -9.5243e-06 -0.00086672 0.00080005 2.1995e+05 2024-05-08 03:39:43,996 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.140305 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:40:07,578 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 140.36 -4897.1 15384 -20281 -20281 -0.00081909 -0.00057146 0.00060956 2.2014e+05 2024-05-08 03:40:23,059 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.137187 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:40:32,925 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 139.23 -4887.4 15260 -20147 -20147 0.00019049 -0.00091434 0.00087624 2.2033e+05 2024-05-08 03:40:47,395 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.140458 Performance: 62.475 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:41:40,475 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 138.67 -5171.7 15199 -20370 -20370 -0.00041907 -0.00030478 0.00026668 2.2051e+05 2024-05-08 03:41:55,943 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.139936 Performance: 62.400 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 03:42:04,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 139.91 -5301.9 15334 -20636 -20636 -0.00040002 -0.00083814 0.00089529 2.207e+05 2024-05-08 03:42:21,341 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.144296 Performance: 62.404 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 03:42:30,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 139.13 -5283.6 15249 -20533 -20533 0.00028573 -0.00053336 0.00011429 2.2088e+05 2024-05-08 03:42:45,474 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.142148 Performance: 62.410 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:42:53,663 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 138.33 -5225.6 15161 -20387 -20387 5.7146e-05 -0.00068575 0.00065718 2.2105e+05 2024-05-08 03:43:09,313 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.153653 Performance: 62.417 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 03:43:17,490 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 141.72 -4893.6 15533 -20427 -20427 0.00015239 -0.00026668 0.00076195 2.2127e+05 2024-05-08 03:43:33,233 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.159682 Performance: 62.424 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:43:43,608 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 137.48 -5097.1 15068 -20165 -20165 0.00054289 -0.00064766 0.00080005 2.2142e+05 2024-05-08 03:43:58,801 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.151231 Performance: 62.428 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:44:07,841 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 139.58 -4851.8 15298 -20150 -20150 -0.00040002 -0.00038097 0.00076195 2.216e+05 2024-05-08 03:44:22,244 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.136708 Performance: 62.436 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:44:31,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 139.36 -5044.2 15274 -20319 -20319 -0.00068575 -0.00072385 0.00068575 2.2173e+05 2024-05-08 03:44:46,401 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.144925 Performance: 62.442 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:44:52,144 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 139.64 -5082.4 15305 -20387 -20387 0.00015239 -0.00059051 0.00045717 2.2193e+05 2024-05-08 03:45:09,954 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.162616 Performance: 62.450 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:45:38,434 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 141.05 -5315.1 15459 -20774 -20774 0.000781 -0.00091434 0.0004286 2.2208e+05 2024-05-08 03:45:52,969 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.145214 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 03:45:59,361 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 142.6 -4934.2 15629 -20563 -20563 -0.00030478 -0.00026668 0.00086672 2.2224e+05 2024-05-08 03:46:15,076 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.159281 Performance: 62.432 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 03:46:23,258 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 140.42 -5213.4 15390 -20604 -20604 -0.00014287 -0.00051431 0.00036193 2.2244e+05 2024-05-08 03:46:37,708 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.147720 Performance: 62.441 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:46:44,782 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 139.34 -5392.7 15272 -20665 -20665 -0.00022858 -0.00068575 0.00030478 2.2265e+05 2024-05-08 03:46:59,706 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.142896 Performance: 62.452 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 03:47:06,855 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 142.4 -5172 15608 -20780 -20780 -0.00017144 -0.0006667 0.000781 2.2282e+05 2024-05-08 03:47:21,795 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.142206 Performance: 62.462 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:47:27,539 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 142.12 -5116 15576 -20692 -20692 0.00012382 -0.00068575 0.00091434 2.2305e+05 2024-05-08 03:47:42,676 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.147570 Performance: 62.474 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 03:47:49,688 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 141.08 -5200.3 15462 -20663 -20663 0.00041907 -0.00049527 0.00061908 2.2328e+05 2024-05-08 03:48:04,864 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.150176 Performance: 62.484 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:48:14,379 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 139.7 -5175.2 15311 -20487 -20487 -0.00049527 -0.00056194 0.00087624 2.2346e+05 2024-05-08 03:48:30,079 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.137004 Performance: 62.489 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:48:38,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 139.48 -5066.8 15287 -20354 -20354 0.00060956 -0.00086672 0.00041907 2.2367e+05 2024-05-08 03:48:52,953 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.135211 Performance: 62.497 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:49:00,454 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 139.09 -5018.4 15245 -20263 -20263 -0.00011429 -0.00049527 0.00068575 2.2385e+05 2024-05-08 03:49:14,233 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.138687 Performance: 62.509 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:49:35,947 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 139.69 -5021.1 15310 -20331 -20331 -0.00051431 -0.00099053 0.00064766 2.2398e+05 2024-05-08 03:49:50,777 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.150327 Performance: 62.493 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:50:08,950 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 139.54 -4936.9 15294 -20231 -20231 -0.00015239 -0.00059051 0.00053336 2.242e+05 2024-05-08 03:50:23,824 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.154239 Performance: 62.483 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:50:31,724 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 138.92 -5115.6 15226 -20341 -20341 -0.00057146 -0.0007429 0.00068575 2.2441e+05 2024-05-08 03:50:46,409 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.138192 Performance: 62.492 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 03:50:53,739 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 139.65 -4918.5 15306 -20224 -20224 -0.00028573 -0.00087624 0.00083814 2.2457e+05 2024-05-08 03:51:09,688 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.146118 Performance: 62.500 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:51:16,186 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 137.79 -5234 15102 -20336 -20336 -0.00064766 -0.00045717 0.00013334 2.2476e+05 2024-05-08 03:51:32,479 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.150145 Performance: 62.509 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 03:51:38,775 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 140.41 -4947.3 15389 -20336 -20336 -0.00045717 -0.00099053 0.00073337 2.2494e+05 2024-05-08 03:51:53,935 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.145900 Performance: 62.520 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 03:52:01,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 138.2 -5036.7 15146 -20183 -20183 -0.00038097 -0.00020477 0.00059051 2.2515e+05 2024-05-08 03:52:15,882 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.149973 Performance: 62.531 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 03:52:21,410 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 139.7 -5170.3 15312 -20482 -20482 0.00049527 -0.00036193 0.00051431 2.2523e+05 2024-05-08 03:52:36,143 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.172538 Performance: 62.544 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 03:52:41,931 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 139.03 -5129.7 15238 -20368 -20368 -0.00024763 -0.00038097 0.00072385 2.2549e+05 2024-05-08 03:52:57,847 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.150231 Performance: 62.555 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 03:53:04,394 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 139.85 -4646.5 15328 -19975 -19975 0.00019049 -0.00076195 0.00032383 2.2565e+05 2024-05-08 03:53:18,072 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.132447 Performance: 62.568 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 03:53:24,207 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 139.46 -5012.9 15285 -20297 -20297 -0.00030478 -0.00053336 0.00050479 2.2585e+05 2024-05-08 03:53:41,406 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.146493 Performance: 62.576 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 03:54:05,906 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 141.32 -4878.4 15489 -20367 -20367 -7.6195e-05 -0.00068575 0.00043812 2.2597e+05 2024-05-08 03:54:20,646 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.147745 Performance: 62.555 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 03:54:28,601 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 141.25 -5261 15481 -20742 -20742 -0.00019049 -0.00053336 0.00087624 2.2614e+05 2024-05-08 03:54:43,799 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.151364 Performance: 62.563 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 03:54:51,214 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 138.77 -5408.4 15210 -20618 -20618 -0.00057146 -7.6195e-05 0.0003143 2.2639e+05 2024-05-08 03:55:06,747 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.151736 Performance: 62.571 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 03:55:15,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 139.97 -5176 15341 -20517 -20517 -0.00049527 -0.00053336 0.00057146 2.2654e+05 2024-05-08 03:55:32,178 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.151664 Performance: 62.575 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 03:55:42,227 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 138.79 -5266.7 15212 -20479 -20479 -0.00030478 -0.00072385 0.00026668 2.2677e+05 2024-05-08 03:55:57,168 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.153734 Performance: 62.580 ns/day 0.384 hours/ns 3.622 steps/s 2024-05-08 03:56:03,913 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 140.43 -5284.4 15391 -20676 -20676 -0.00068575 -0.00051431 0.00028573 2.2695e+05 2024-05-08 03:56:19,227 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.156076 Performance: 62.590 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 03:56:28,697 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 138.43 -5611.3 15172 -20783 -20783 0.00030478 -0.0007429 0.00020954 2.2716e+05 2024-05-08 03:56:42,696 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.149075 Performance: 62.597 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 03:56:55,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 141.06 -5311.6 15461 -20772 -20772 0.00046669 -0.00053336 0.00076195 2.2739e+05 2024-05-08 03:57:10,582 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.155278 Performance: 62.597 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 03:57:18,678 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 141.74 -5111 15535 -20646 -20646 -0.00030478 -0.0011429 0.00049527 2.2761e+05 2024-05-08 03:57:32,545 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.149031 Performance: 62.607 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 03:57:37,197 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 139.49 -5048.7 15288 -20337 -20337 -0.00065718 -0.00038097 0.0007048 2.2781e+05 2024-05-08 03:57:55,979 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.138956 Performance: 62.615 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 03:58:24,242 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 142.94 -4821.6 15666 -20488 -20488 -7.6195e-05 -0.00060956 0.00084767 2.2803e+05 2024-05-08 03:58:39,737 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.152344 Performance: 62.586 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 03:58:45,680 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 141.69 -4770.4 15530 -20300 -20300 -0.00068575 -0.0004905 0.00049527 2.2821e+05 2024-05-08 03:59:00,447 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.149881 Performance: 62.598 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 03:59:07,939 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 139.78 -4969.5 15320 -20289 -20289 0.00028097 -0.00022858 0.00059051 2.2839e+05 2024-05-08 03:59:22,553 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.149002 Performance: 62.608 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 03:59:29,373 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 139.03 -5429.5 15238 -20668 -20668 -0.00053336 -0.00055241 0.00080481 2.2856e+05 2024-05-08 03:59:43,834 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.143059 Performance: 62.619 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 03:59:57,169 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 140.09 -5174.3 15354 -20529 -20529 -0.00034288 -0.00085719 0.00060956 2.2874e+05 2024-05-08 04:00:12,233 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.152588 Performance: 62.618 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:00:25,509 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 138.59 -5082.2 15189 -20271 -20271 0.00014287 -0.00051431 0.00059051 2.2898e+05 2024-05-08 04:00:40,632 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.160654 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:00:49,820 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 140.37 -4644.5 15384 -20029 -20029 -0.00063813 -0.00072385 0.00047622 2.2916e+05 2024-05-08 04:01:05,952 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.158732 Performance: 62.620 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:01:15,352 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 139.75 -4753.8 15316 -20070 -20070 -0.00053336 -0.00088576 0.00045717 2.2931e+05 2024-05-08 04:01:31,132 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.153508 Performance: 62.625 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:01:38,270 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 140.82 -4705.1 15434 -20139 -20139 -0.00015239 -0.00053336 0.00047146 2.2949e+05 2024-05-08 04:01:53,423 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.153192 Performance: 62.634 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:01:57,374 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 139.84 -4564 15326 -19890 -19890 -0.00064766 -0.00080005 0.00072385 2.2965e+05 2024-05-08 04:02:14,383 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.154933 Performance: 62.646 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:02:22,789 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 140.86 -4636.2 15439 -20075 -20075 -0.00038097 -0.00049527 0.00055241 2.2982e+05 2024-05-08 04:02:37,621 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.144663 Performance: 62.654 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:03:09,787 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 141.45 -4731.4 15503 -20235 -20235 -0.0007429 -0.00043812 0.00083814 2.3001e+05 2024-05-08 04:03:25,191 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.161179 Performance: 62.618 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:03:34,317 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 138.62 -4931 15193 -20124 -20124 -0.00076195 -0.00048574 0.00045717 2.302e+05 2024-05-08 04:03:49,951 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.157016 Performance: 62.623 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:03:58,458 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 139.75 -4572.8 15317 -19889 -19889 -0.00051431 -0.00057146 0.00045717 2.3035e+05 2024-05-08 04:04:15,955 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.144801 Performance: 62.626 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:04:23,936 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 141.1 -4177 15465 -19642 -19642 -0.00053336 -0.00068575 0.0006667 2.3058e+05 2024-05-08 04:04:38,890 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.138468 Performance: 62.634 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:04:46,471 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 139.87 -4946.1 15330 -20276 -20276 -0.00032383 -0.00043812 0.00072385 2.3067e+05 2024-05-08 04:05:01,869 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.157981 Performance: 62.642 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:05:09,038 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 140.62 -4719.7 15413 -20132 -20132 -0.00087624 -0.00036193 0.00038097 2.309e+05 2024-05-08 04:05:24,233 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.152091 Performance: 62.652 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:05:32,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 139.87 -4978.8 15330 -20309 -20309 -0.00012858 -0.00080005 0.00034288 2.3103e+05 2024-05-08 04:05:48,331 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.159139 Performance: 62.658 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:05:59,149 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 139.88 -4915.2 15331 -20246 -20246 -0.00091434 -0.00089529 0.00057146 2.3123e+05 2024-05-08 04:06:14,197 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.151046 Performance: 62.661 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:06:21,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 140.41 -4887.4 15389 -20276 -20276 -0.00041907 -0.00087624 0.00030478 2.3139e+05 2024-05-08 04:06:35,754 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.147209 Performance: 62.672 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 04:06:42,591 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 142.66 -4398.2 15635 -20033 -20033 0.00053336 -0.00030478 0.00049527 2.3157e+05 2024-05-08 04:06:59,535 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.154977 Performance: 62.678 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 04:07:33,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 139.98 -4836.9 15342 -20179 -20179 -0.00044764 -0.00048098 0.00036193 2.3178e+05 2024-05-08 04:07:48,705 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.158147 Performance: 62.640 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:07:58,518 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 139.91 -5260.7 15334 -20595 -20595 -0.00045717 -0.0006667 0.00053336 2.319e+05 2024-05-08 04:08:14,472 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.158442 Performance: 62.643 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:08:23,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 140.56 -5061.1 15406 -20467 -20467 3.8097e-05 -0.00050479 0.00027621 2.321e+05 2024-05-08 04:08:38,698 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.145775 Performance: 62.649 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:08:50,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 139.69 -5142.5 15310 -20452 -20452 -0.00053336 -0.00040955 0.00049527 2.3228e+05 2024-05-08 04:09:06,353 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.144810 Performance: 62.649 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:09:14,542 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 139.22 -5210.1 15259 -20469 -20469 -0.00038097 -0.00068575 0.00051431 2.3243e+05 2024-05-08 04:09:28,794 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.146541 Performance: 62.658 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:09:37,740 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 140.83 -4630.9 15435 -20066 -20066 -0.00030478 -0.00019049 0.00045717 2.3262e+05 2024-05-08 04:09:53,304 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.159110 Performance: 62.664 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:10:05,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 138.41 -5041.8 15170 -20212 -20212 -0.00059051 -0.00036193 0.00060956 2.328e+05 2024-05-08 04:10:20,891 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.156668 Performance: 62.664 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:10:29,146 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 141.07 -4798.3 15461 -20260 -20260 -0.00020001 -0.00028573 0.00041907 2.3299e+05 2024-05-08 04:10:44,170 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.150451 Performance: 62.671 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 04:10:54,835 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 139.66 -5021.2 15307 -20328 -20328 -0.00026668 -0.00053336 0.00041907 2.3315e+05 2024-05-08 04:11:09,637 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.151476 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 04:11:19,154 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 139.93 -4920.6 15336 -20257 -20257 -0.00030478 -0.00068575 0.00038097 2.3334e+05 2024-05-08 04:11:33,999 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.138543 Performance: 62.680 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 04:11:56,996 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 139.38 -4870.1 15276 -20146 -20146 -0.00030478 -0.00041907 0.00045717 2.3356e+05 2024-05-08 04:12:18,947 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.147763 Performance: 62.650 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 04:12:42,158 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 141.01 -4659.5 15454 -20114 -20114 -0.00034288 -0.00038097 0.00076195 2.3373e+05 2024-05-08 04:12:56,737 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.134675 Performance: 62.632 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:13:09,272 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 138.25 -5083.1 15152 -20235 -20235 -0.00012382 -0.00063813 0.00063337 2.3388e+05 2024-05-08 04:13:24,388 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.149109 Performance: 62.632 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 04:13:52,319 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 138.1 -5246.2 15136 -20382 -20382 -0.0003143 -0.00040002 0.00038097 2.3407e+05 2024-05-08 04:14:06,981 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.149084 Performance: 62.606 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 04:14:16,616 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 140.4 -4761.7 15388 -20149 -20149 0.00030478 -0.00045717 0.00041907 2.3429e+05 2024-05-08 04:14:31,442 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.158967 Performance: 62.611 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 04:14:36,753 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 140.69 -4689.6 15420 -20109 -20109 -0.00019049 -0.00059051 0.00053336 2.3451e+05 2024-05-08 04:14:54,245 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.157206 Performance: 62.620 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:15:08,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 139.57 -4979.7 15297 -20276 -20276 -0.00030478 -0.00072385 0.00099053 2.3465e+05 2024-05-08 04:15:24,095 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.158777 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:15:36,022 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 139.54 -5015.1 15294 -20309 -20309 0.00013334 -0.00026668 0.00065718 2.3477e+05 2024-05-08 04:15:51,134 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.149203 Performance: 62.617 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:16:01,407 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 139.97 -4908.2 15341 -20249 -20249 -0.00018096 -0.00087624 0.0010096 2.3501e+05 2024-05-08 04:16:16,578 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.136029 Performance: 62.620 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 04:16:47,569 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 138.74 -5169.4 15206 -20376 -20376 -0.00034288 -0.00045717 0.00080005 2.3518e+05 2024-05-08 04:17:12,231 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.154405 Performance: 62.571 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 04:17:23,739 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 139.49 -4964 15289 -20253 -20253 -0.00053336 -0.00084767 0.00053336 2.3532e+05 2024-05-08 04:17:38,467 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.157290 Performance: 62.574 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 04:17:45,165 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 139.93 -4776.1 15337 -20113 -20113 -0.00060956 -0.00051431 0.00076195 2.3551e+05 2024-05-08 04:18:00,041 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.152615 Performance: 62.584 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 04:18:14,330 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 139.77 -4826.4 15319 -20145 -20145 -0.00041907 -0.000781 0.00057146 2.3569e+05 2024-05-08 04:18:29,376 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.152704 Performance: 62.581 ns/day 0.384 hours/ns 3.622 steps/s 2024-05-08 04:18:44,719 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 143.32 -4462.5 15708 -20170 -20170 -0.00083814 -0.00076195 0.00038097 2.3586e+05 2024-05-08 04:19:00,531 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.156155 Performance: 62.575 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 04:19:19,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 140.85 -4860 15437 -20297 -20297 -0.00028573 -0.00062861 0.00024763 2.3602e+05 2024-05-08 04:19:35,198 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.154448 Performance: 62.563 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 04:20:15,072 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 138.13 -5068.1 15139 -20207 -20207 -0.00061908 -0.00045717 0.00041907 2.3622e+05 2024-05-08 04:20:29,287 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.143953 Performance: 62.517 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 04:20:45,320 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 139.59 -4821.4 15299 -20121 -20121 -0.00045717 -0.00060956 0.00085719 2.3643e+05 2024-05-08 04:21:00,987 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.148492 Performance: 62.510 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 04:21:11,276 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 138.66 -5144.6 15198 -20342 -20342 -0.00041907 -0.00054289 0.00068575 2.3663e+05 2024-05-08 04:21:26,593 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.143517 Performance: 62.514 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 04:21:48,579 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 138.89 -5043 15223 -20266 -20266 -5.7146e-05 -0.00054289 0.0006667 2.3681e+05 2024-05-08 04:22:02,754 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.143286 Performance: 62.499 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 04:22:18,216 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 138.83 -5169 15216 -20385 -20385 -0.00068099 -0.00023811 0.00060956 2.3699e+05 2024-05-08 04:22:35,633 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.149191 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 04:23:05,049 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 140.57 -5085.5 15406 -20492 -20492 -0.00058099 -0.00064766 0.00059051 2.3715e+05 2024-05-08 04:23:19,479 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.146737 Performance: 62.462 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 04:24:01,496 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 138.81 -5395.6 15214 -20609 -20609 -0.00049527 -0.00072385 0.00068575 2.3737e+05 2024-05-08 04:24:16,905 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.153663 Performance: 62.411 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:24:25,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 140.42 -5163.9 15390 -20554 -20554 -0.00020954 -0.0007429 0.00049527 2.3754e+05 2024-05-08 04:24:41,950 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.151043 Performance: 62.416 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:24:50,151 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 139.79 -5134 15321 -20455 -20455 -0.00041907 -0.00068575 0.00060956 2.3771e+05 2024-05-08 04:25:05,490 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.160210 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:25:15,859 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 141.54 -4952.8 15513 -20466 -20466 -0.00080957 -0.00051431 0.00065718 2.3789e+05 2024-05-08 04:25:30,911 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.156070 Performance: 62.427 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:25:41,814 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 141.53 -5165.9 15512 -20678 -20678 -0.00064766 -0.00062861 0.00089529 2.3809e+05 2024-05-08 04:25:57,061 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.146942 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:26:10,446 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 139.01 -5221 15236 -20457 -20457 -0.00040002 -0.00057146 0.00045717 2.383e+05 2024-05-08 04:26:25,479 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.162525 Performance: 62.428 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:26:34,548 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 142.49 -4795 15617 -20412 -20412 -0.00064766 -0.00097148 0.00053336 2.3847e+05 2024-05-08 04:26:48,809 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.144137 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:26:57,486 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 138.09 -5044.8 15135 -20180 -20180 -0.00055241 -0.00049527 0.00089529 2.3872e+05 2024-05-08 04:27:13,253 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.156084 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:27:21,310 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 140.07 -5073.9 15351 -20425 -20425 -0.00038097 -0.00083814 0.00081909 2.3889e+05 2024-05-08 04:27:35,668 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.153412 Performance: 62.450 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 04:28:04,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 141.35 -4943.4 15492 -20436 -20436 -0.00038097 -0.00071433 0.00047622 2.3904e+05 2024-05-08 04:28:19,203 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.157955 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:28:36,445 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 141.21 -4812.2 15476 -20289 -20289 -0.00041907 -0.00060956 0.00091434 2.3919e+05 2024-05-08 04:28:51,242 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.155747 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:29:01,965 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 139.98 -4890 15342 -20232 -20232 0.00038097 -0.00029525 0.00027621 2.3942e+05 2024-05-08 04:29:17,253 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.156504 Performance: 62.418 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:29:24,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 139.7 -4923.8 15311 -20235 -20235 -1.9049e-05 -0.0010667 0.00076195 2.3957e+05 2024-05-08 04:29:43,132 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.158808 Performance: 62.421 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:29:51,480 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 141 -5077.8 15453 -20531 -20531 -0.00015239 -0.00038097 0.00060956 2.3969e+05 2024-05-08 04:30:08,291 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.195202 Performance: 62.426 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:30:17,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 140.38 -4943.3 15385 -20329 -20329 -0.00080005 -0.00057146 0.00089529 2.3988e+05 2024-05-08 04:30:33,725 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.160634 Performance: 62.430 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:30:44,542 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 138.58 -5130.4 15189 -20319 -20319 0.00049527 -0.00053336 0.00055241 2.4007e+05 2024-05-08 04:30:59,664 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.150856 Performance: 62.432 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:31:07,276 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 136.95 -5257.6 15010 -20268 -20268 5.7146e-05 -0.00076195 0.00011429 2.4019e+05 2024-05-08 04:31:22,593 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.155860 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:31:35,014 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 138.56 -5452.5 15187 -20639 -20639 0.00015239 -0.00059051 0.00076195 2.4036e+05 2024-05-08 04:31:49,281 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.138559 Performance: 62.442 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 04:32:27,416 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 138.78 -5369.7 15210 -20580 -20580 -0.00011429 -0.00076195 0.00075242 2.4052e+05 2024-05-08 04:32:43,146 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.157748 Performance: 62.398 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:32:53,634 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 138.95 -5663 15229 -20892 -20892 -3.8097e-05 -0.00080005 0.00060956 2.4073e+05 2024-05-08 04:33:08,957 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.147381 Performance: 62.401 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:33:17,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 138.74 -5227.5 15206 -20434 -20434 0.00045717 -0.00040002 0.00064766 2.4091e+05 2024-05-08 04:33:34,164 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.150282 Performance: 62.405 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:33:41,854 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 140.36 -5165.2 15383 -20548 -20548 -0.00034288 -0.00076195 0.00041907 2.4118e+05 2024-05-08 04:34:00,124 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.138489 Performance: 62.408 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:34:08,180 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 141.1 -4949.3 15464 -20413 -20413 0.00012382 -0.00089529 0.00045717 2.4138e+05 2024-05-08 04:34:23,583 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.136236 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:34:34,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 140.39 -5118.7 15387 -20505 -20505 -0.00045717 -0.00045717 0.00030478 2.4158e+05 2024-05-08 04:34:49,175 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.145660 Performance: 62.419 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:35:00,765 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 141.28 -4993.8 15485 -20478 -20478 -0.00015239 -0.00076195 0.00076195 2.4172e+05 2024-05-08 04:35:16,409 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.144251 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:35:26,202 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 139.94 -5167.1 15338 -20505 -20505 0.00032383 -0.0007048 0.00051431 2.419e+05 2024-05-08 04:35:42,075 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.152823 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:35:58,836 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 140.24 -5230.4 15371 -20601 -20601 -0.00022858 -0.00045717 0.00026668 2.4206e+05 2024-05-08 04:36:13,453 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.142040 Performance: 62.417 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:36:29,814 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 141.46 -4912.4 15504 -20417 -20417 0.00011429 -0.0003905 0.00064766 2.4226e+05 2024-05-08 04:36:44,298 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.144066 Performance: 62.411 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:37:03,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 140.09 -5092.4 15354 -20446 -20446 -0.00062861 -0.00077147 0.00083814 2.4237e+05 2024-05-08 04:37:24,336 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.150674 Performance: 62.391 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:37:35,435 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 139.37 -5306.3 15275 -20582 -20582 -0.00047622 -0.00046669 0.00063337 2.4254e+05 2024-05-08 04:37:50,615 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.161206 Performance: 62.393 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:38:00,368 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 139.98 -5350.5 15342 -20693 -20693 3.8097e-05 -0.00062384 0.00059051 2.4277e+05 2024-05-08 04:38:15,648 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.153479 Performance: 62.398 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:38:25,897 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 141.61 -4793.4 15520 -20314 -20314 -0.00022858 -0.00015239 0.00080005 2.4299e+05 2024-05-08 04:38:40,362 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.156171 Performance: 62.403 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:39:01,507 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 140.28 -5070.5 15375 -20445 -20445 -0.00062861 -0.00087624 0.00045717 2.4315e+05 2024-05-08 04:39:16,702 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.165894 Performance: 62.388 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:39:24,447 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 139.64 -4985.3 15305 -20290 -20290 0.00013334 -0.00030478 0.00043812 2.4335e+05 2024-05-08 04:39:38,973 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.150776 Performance: 62.397 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:39:49,793 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 142.12 -4907.7 15576 -20484 -20484 -0.00040002 -0.00041907 0.00080005 2.4353e+05 2024-05-08 04:40:04,396 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.159691 Performance: 62.401 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:40:13,892 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 140.83 -4918 15436 -20354 -20354 0.00017144 -0.00068575 0.00036193 2.437e+05 2024-05-08 04:40:28,590 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.144226 Performance: 62.407 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:41:02,711 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 140.37 -5125.6 15385 -20511 -20511 -3.8097e-05 -0.00025716 0.00083814 2.4386e+05 2024-05-08 04:41:17,133 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.147393 Performance: 62.372 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:41:41,611 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 139.12 -5060.2 15248 -20308 -20308 -0.00040002 -0.00040002 0.00054765 2.4406e+05 2024-05-08 04:41:56,368 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.146898 Performance: 62.353 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:42:08,395 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 138.29 -5080.9 15157 -20238 -20238 -0.00030478 -0.0004286 0.00046193 2.4428e+05 2024-05-08 04:42:23,495 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.133764 Performance: 62.354 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:42:32,674 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 141.06 -4744.4 15460 -20204 -20204 -0.00061908 -0.00057146 0.0003143 2.4444e+05 2024-05-08 04:42:49,505 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.133088 Performance: 62.357 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:42:57,019 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 140.96 -5137.5 15449 -20586 -20586 -0.00057146 -0.00057146 0.00057146 2.4459e+05 2024-05-08 04:43:12,991 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.136024 Performance: 62.364 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:43:25,203 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 139.99 -5345.1 15343 -20688 -20688 3.3335e-05 -0.00053336 0.00040002 2.4476e+05 2024-05-08 04:43:43,862 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.146014 Performance: 62.358 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:43:53,191 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 141.25 -5041.8 15481 -20523 -20523 -0.00047622 -0.00043812 0.00040002 2.4496e+05 2024-05-08 04:44:08,352 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.151623 Performance: 62.364 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:44:18,258 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 140.82 -5175.2 15434 -20610 -20610 0.00068575 -0.00041907 0.00032383 2.4506e+05 2024-05-08 04:44:32,821 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.140489 Performance: 62.369 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:44:41,691 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 140.43 -5298.4 15391 -20690 -20690 -5.7146e-05 -0.0003143 0.00045717 2.4527e+05 2024-05-08 04:44:57,250 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.151598 Performance: 62.375 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:45:28,481 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 139.33 -5048.7 15271 -20320 -20320 0.00043812 -0.00053336 0.00053336 2.455e+05 2024-05-08 04:45:43,347 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.137290 Performance: 62.344 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:45:59,272 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 138.82 -5058.1 15215 -20273 -20273 -5.7146e-05 -0.00062861 0.00045717 2.4568e+05 2024-05-08 04:46:13,573 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.140895 Performance: 62.340 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:46:20,903 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 141.64 -4639.4 15524 -20163 -20163 -0.00038097 -0.00040002 0.00076195 2.4588e+05 2024-05-08 04:46:36,043 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.159964 Performance: 62.349 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:46:47,814 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 140.96 -4740.2 15449 -20189 -20189 -0.00011429 -0.00060956 0.00081909 2.4607e+05 2024-05-08 04:47:03,206 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.149438 Performance: 62.350 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:47:14,066 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 137.54 -5386.3 15075 -20461 -20461 -0.00026668 -7.6195e-05 0.00080005 2.4627e+05 2024-05-08 04:47:29,396 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.139669 Performance: 62.352 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:47:41,393 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 140.74 -5329.6 15425 -20755 -20755 -0.00030478 -0.00080005 0.00077147 2.464e+05 2024-05-08 04:47:56,485 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.145815 Performance: 62.353 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:48:03,621 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 139.11 -5352.9 15247 -20600 -20600 -0.00019049 -0.00034288 0.00038097 2.4659e+05 2024-05-08 04:48:18,608 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.137840 Performance: 62.362 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:48:27,881 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 140.94 -4853.3 15447 -20301 -20301 -0.00027621 -0.00057146 0.00043812 2.468e+05 2024-05-08 04:48:43,484 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.163095 Performance: 62.367 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:48:52,054 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 140.58 -4780 15408 -20188 -20188 -0.00045717 -0.00097148 0.00089529 2.4694e+05 2024-05-08 04:49:06,888 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.148900 Performance: 62.374 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:49:28,808 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 140.57 -4936.7 15407 -20343 -20343 -0.00081909 -0.00030478 0.00076195 2.4709e+05 2024-05-08 04:49:45,788 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.144763 Performance: 62.356 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:50:05,482 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 140.41 -5068.9 15390 -20458 -20458 -0.00060956 -0.00024763 0.00062861 2.473e+05 2024-05-08 04:50:20,173 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.151279 Performance: 62.345 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:50:27,411 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 140.86 -4904.8 15438 -20343 -20343 -0.00049527 -0.00076195 0.00041907 2.475e+05 2024-05-08 04:50:42,126 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.147293 Performance: 62.354 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 04:50:49,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 141.28 -5187.7 15485 -20673 -20673 -0.00038097 -0.00051431 0.00059051 2.4767e+05 2024-05-08 04:51:04,215 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.146269 Performance: 62.363 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:51:12,446 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 141.57 -4920.5 15516 -20437 -20437 -0.00032383 0.00033335 0.00080005 2.4782e+05 2024-05-08 04:51:27,453 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.158089 Performance: 62.371 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 04:51:35,853 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 139.86 -5188.5 15329 -20517 -20517 -0.00032383 0.00023811 0.0007048 2.48e+05 2024-05-08 04:51:50,636 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.155162 Performance: 62.378 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:51:57,305 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 139.36 -5469.2 15274 -20743 -20743 -0.00053336 7.6195e-05 0.00062861 2.4812e+05 2024-05-08 04:52:12,245 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.150029 Performance: 62.388 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:52:21,711 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 140.4 -5309.7 15388 -20698 -20698 -0.00041907 -0.00041907 0.0004286 2.4829e+05 2024-05-08 04:52:36,987 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.154729 Performance: 62.393 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:52:52,100 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 142.11 -4836.2 15575 -20412 -20412 -0.00064766 3.8097e-05 0.00061908 2.485e+05 2024-05-08 04:53:07,415 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.160478 Performance: 62.388 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 04:53:14,452 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 139.33 -5467.4 15271 -20739 -20739 -0.00030478 -0.00045717 0.00065718 2.4862e+05 2024-05-08 04:53:29,157 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.152970 Performance: 62.398 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:53:36,952 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 139.69 -5364.9 15310 -20675 -20675 -0.00013334 -0.00040002 0.0007048 2.4882e+05 2024-05-08 04:53:52,735 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.151167 Performance: 62.405 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 04:53:59,082 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 139.84 -5266.6 15327 -20593 -20593 -0.00068575 -0.00097148 0.00091434 2.4905e+05 2024-05-08 04:54:15,603 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.142085 Performance: 62.413 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:54:23,212 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 140.05 -5074.4 15350 -20424 -20424 -0.00041907 -0.00040002 0.00019049 2.4917e+05 2024-05-08 04:54:38,504 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.148402 Performance: 62.421 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:54:47,099 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 140.39 -4875.3 15387 -20262 -20262 -0.00081909 -0.00040002 0.00030478 2.4941e+05 2024-05-08 04:55:01,117 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.137789 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:55:07,281 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 140.93 -4812.8 15446 -20259 -20259 -0.00040002 -0.00040002 0.00072385 2.4959e+05 2024-05-08 04:55:22,617 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.156679 Performance: 62.439 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:55:36,852 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 139.93 -4905.2 15337 -20242 -20242 -0.00057146 -0.00025716 0.00049527 2.4978e+05 2024-05-08 04:55:51,558 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.133197 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:56:16,902 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 141.29 -4947.4 15485 -20432 -20432 -0.0007048 -0.00051431 0.00061908 2.4997e+05 2024-05-08 04:56:32,035 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.149763 Performance: 62.416 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 04:56:41,446 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 140.28 -5015.8 15375 -20391 -20391 -0.00036193 -0.00057146 0.00060956 2.5016e+05 2024-05-08 04:56:56,014 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.153446 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 04:57:03,111 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 139.44 -4941.1 15283 -20224 -20224 -5.7146e-05 -0.00055241 0.00026668 2.5034e+05 2024-05-08 04:57:18,050 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.153987 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:57:25,016 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 142.49 -4540.9 15618 -20158 -20158 -0.00040002 -0.0010477 0.00041907 2.5052e+05 2024-05-08 04:57:39,688 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.153114 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 04:57:47,631 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 139.78 -4687.6 15320 -20008 -20008 -7.6195e-05 -0.00034288 0.00081909 2.5073e+05 2024-05-08 04:58:02,110 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.143252 Performance: 62.450 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 04:58:09,126 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 140.16 -4764.9 15362 -20127 -20127 -0.00076195 -0.00041907 0.00036193 2.5084e+05 2024-05-08 04:58:24,010 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.133529 Performance: 62.459 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 04:58:32,201 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 141.54 -4640.9 15513 -20154 -20154 -0.00051431 -0.00064766 0.00076195 2.5105e+05 2024-05-08 04:58:47,184 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.138476 Performance: 62.466 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 04:58:55,255 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 140.51 -4932.5 15400 -20332 -20332 -0.00060956 -0.00015239 0.00089529 2.5121e+05 2024-05-08 04:59:10,497 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.143317 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 04:59:16,198 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 138.65 -5108.5 15197 -20305 -20305 -0.00038097 -0.00045717 0.00072385 2.5137e+05 2024-05-08 04:59:32,967 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.133499 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 04:59:48,884 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 140.59 -4800.3 15408 -20209 -20209 -0.00036193 -0.00030478 0.00064766 2.5158e+05 2024-05-08 05:00:03,559 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.147683 Performance: 62.477 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:00:26,343 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 139.82 -4868.5 15325 -20193 -20193 -0.00030478 -0.00068575 0.00060956 2.5169e+05 2024-05-08 05:00:41,312 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.150475 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:00:48,731 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 141.25 -4652.6 15481 -20134 -20134 -0.00056194 -0.00047622 0.00057146 2.5185e+05 2024-05-08 05:01:04,212 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.145676 Performance: 62.468 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:01:11,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 141.35 -4683 15492 -20175 -20175 -0.00072385 -0.00051431 0.00075242 2.5202e+05 2024-05-08 05:01:27,158 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.157777 Performance: 62.476 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:01:35,836 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 139.68 -4999.3 15309 -20308 -20308 -0.00072385 -0.00050955 0.00083814 2.5218e+05 2024-05-08 05:01:51,672 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.159924 Performance: 62.481 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:01:59,324 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 138.21 -5208 15148 -20356 -20356 -0.00062861 -0.00040955 0.00080957 2.5237e+05 2024-05-08 05:02:14,308 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.150715 Performance: 62.489 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:02:22,573 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 138.93 -4990.5 15227 -20218 -20218 -0.00034288 -0.00028573 0.0006667 2.5254e+05 2024-05-08 05:02:37,526 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.144222 Performance: 62.496 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:02:48,429 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 140.43 -4661.7 15392 -20053 -20053 -0.00038097 0.00030478 0.00091434 2.527e+05 2024-05-08 05:03:03,607 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.139276 Performance: 62.499 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:03:11,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 141.11 -4433.4 15466 -19899 -19899 -0.00059051 0.00027621 0.00041907 2.5285e+05 2024-05-08 05:03:26,325 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.142925 Performance: 62.507 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:03:32,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 139.18 -4660.3 15254 -19914 -19914 -0.00049527 -0.00034288 0.00048574 2.5304e+05 2024-05-08 05:03:48,838 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.156084 Performance: 62.515 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:03:59,973 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 138.96 -4618.2 15230 -19848 -19848 -0.00062861 0.00013334 0.00072385 2.5318e+05 2024-05-08 05:04:16,102 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.170723 Performance: 62.516 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:04:43,530 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 138.51 -4995.8 15181 -20176 -20176 -0.00040955 -0.00038097 0.00092386 2.5335e+05 2024-05-08 05:04:57,678 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.145783 Performance: 62.493 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:05:09,970 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 140.84 -4574.3 15436 -20010 -20010 -0.00088576 -0.00041907 0.00060956 2.5356e+05 2024-05-08 05:05:24,942 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.162537 Performance: 62.494 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:05:31,299 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 140.36 -4783.1 15383 -20167 -20167 -0.00067623 -0.00026668 0.0004024 2.537e+05 2024-05-08 05:05:46,360 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.155757 Performance: 62.504 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:05:52,788 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 138.41 -5199.5 15170 -20370 -20370 -0.00038097 -0.00060956 0.00076195 2.5388e+05 2024-05-08 05:06:08,143 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.156255 Performance: 62.513 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:06:15,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 139.46 -5077.9 15285 -20362 -20362 -0.00041907 0.00023811 0.00087624 2.5413e+05 2024-05-08 05:06:30,028 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.148435 Performance: 62.523 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:06:37,498 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 140.86 -5160.4 15438 -20599 -20599 -0.00068575 -5.7146e-05 0.00060956 2.5425e+05 2024-05-08 05:06:52,205 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.143787 Performance: 62.531 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:07:02,512 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 140.06 -5274.6 15351 -20626 -20626 -0.00045717 -0.00045717 0.000781 2.5443e+05 2024-05-08 05:07:17,740 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.151503 Performance: 62.535 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:07:28,121 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 141.54 -5125.6 15513 -20638 -20638 -0.00019049 -0.00049527 0.0007429 2.5463e+05 2024-05-08 05:07:42,816 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.142230 Performance: 62.539 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:07:54,296 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 139.27 -5551.8 15264 -20816 -20816 -0.00040955 -0.00033335 0.00030478 2.548e+05 2024-05-08 05:08:09,155 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.158078 Performance: 62.541 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:08:19,378 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 140.62 -4970 15412 -20382 -20382 -0.00043812 -0.00038097 0.00060003 2.55e+05 2024-05-08 05:08:33,449 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.135768 Performance: 62.546 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 05:09:00,332 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 138.93 -5147 15227 -20374 -20374 -0.00053336 -7.6195e-05 0.0003905 2.5518e+05 2024-05-08 05:09:14,404 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.146143 Performance: 62.525 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:09:33,403 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 141.13 -4832.6 15468 -20300 -20300 -0.00054289 -5.7146e-05 0.00068575 2.5543e+05 2024-05-08 05:09:48,313 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.149363 Performance: 62.515 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:09:57,529 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 137.37 -5310 15056 -20366 -20366 -0.00060956 -0.00032383 0.00091434 2.5556e+05 2024-05-08 05:10:12,643 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.140638 Performance: 62.520 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:10:25,331 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 139.79 -4967.4 15321 -20288 -20288 -0.00036193 -0.00049527 0.00057146 2.557e+05 2024-05-08 05:10:39,937 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.143052 Performance: 62.521 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:10:52,521 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 139.56 -5286.3 15296 -20583 -20583 -0.00060956 -0.00057146 0.00068575 2.559e+05 2024-05-08 05:11:08,047 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.156747 Performance: 62.520 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:11:12,883 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 140.42 -5072.3 15390 -20462 -20462 -0.00029525 -3.8097e-05 0.00072385 2.5612e+05 2024-05-08 05:11:29,462 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.143530 Performance: 62.530 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:11:39,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 140.59 -4720.4 15409 -20129 -20129 -0.00053336 -0.00038097 0.00083814 2.5635e+05 2024-05-08 05:11:55,003 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.135639 Performance: 62.533 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 05:12:11,210 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 138.36 -5098.1 15165 -20263 -20263 -0.00068575 0.00019049 0.00089529 2.5653e+05 2024-05-08 05:12:26,270 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.146828 Performance: 62.527 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:12:41,690 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 140.57 -4754.4 15406 -20160 -20160 -0.00083814 -0.00027621 0.00053336 2.5667e+05 2024-05-08 05:12:56,691 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.140362 Performance: 62.523 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:13:07,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 139.71 -5004.5 15313 -20317 -20317 -0.00068575 0.00030478 0.000781 2.569e+05 2024-05-08 05:13:22,892 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.141085 Performance: 62.525 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 05:13:51,199 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 142.54 -4735.7 15622 -20358 -20358 -0.00036193 -0.00030478 0.00049527 2.5709e+05 2024-05-08 05:14:06,134 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.161667 Performance: 62.500 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:14:20,526 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 139.88 -4996.2 15331 -20328 -20328 -0.00083814 -0.00083814 0.00068575 2.5729e+05 2024-05-08 05:14:35,933 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.148071 Performance: 62.497 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:14:44,533 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 138.4 -5235.2 15169 -20404 -20404 -0.0007429 -0.00030478 0.00049527 2.5746e+05 2024-05-08 05:14:59,688 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.132499 Performance: 62.503 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:15:28,556 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 139.62 -4848.4 15303 -20151 -20151 -0.00080005 -0.00040002 0.00077147 2.5766e+05 2024-05-08 05:15:45,538 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.144256 Performance: 62.474 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:15:57,634 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 141.52 -4740.2 15510 -20251 -20251 -0.00038097 0.00017144 0.00087624 2.5782e+05 2024-05-08 05:16:12,234 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.146163 Performance: 62.476 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:16:20,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 138.97 -4984 15231 -20215 -20215 -0.00099053 -0.00091434 0.00041907 2.5802e+05 2024-05-08 05:16:36,110 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.166998 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:16:43,809 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 137.31 -5560.8 15049 -20610 -20610 -0.00083814 -0.00026668 0.000781 2.5812e+05 2024-05-08 05:16:58,680 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.145830 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:17:06,656 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 140.2 -5008.8 15366 -20375 -20375 -0.00064766 -0.00034288 0.00072385 2.5836e+05 2024-05-08 05:17:21,770 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.140264 Performance: 62.497 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 05:17:40,043 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 138.37 -4974 15165 -20139 -20139 -0.00059051 9.5243e-06 0.00089053 2.5856e+05 2024-05-08 05:17:55,299 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.149501 Performance: 62.488 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:18:42,365 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 139.51 -5177.4 15290 -20467 -20467 -0.00072385 -0.00038097 0.00026668 2.5874e+05 2024-05-08 05:18:57,353 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.133284 Performance: 62.434 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:19:07,124 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 138.85 -5218.6 15219 -20437 -20437 -0.00076195 -0.00022858 0.00068575 2.5892e+05 2024-05-08 05:19:24,505 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.135995 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:20:01,721 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 138.61 -5194 15191 -20385 -20385 -0.00038097 -0.00036193 0.00049527 2.5916e+05 2024-05-08 05:20:16,618 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.136595 Performance: 62.396 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:20:24,358 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 140.26 -5000.3 15372 -20372 -20372 -0.00038097 -0.00022858 0.00071433 2.5935e+05 2024-05-08 05:20:40,168 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.148926 Performance: 62.403 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:20:50,110 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 140.6 -4977.7 15410 -20388 -20388 -0.00038097 -0.00060956 0.00060956 2.5951e+05 2024-05-08 05:21:05,906 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.159232 Performance: 62.406 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:21:10,519 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 141.68 -4645 15529 -20174 -20174 -0.0006667 -0.00013334 0.00043812 2.5969e+05 2024-05-08 05:21:28,193 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.149704 Performance: 62.414 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:21:42,898 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 141.3 -4699.5 15487 -20186 -20186 -0.00072385 0.00020954 0.00049527 2.5985e+05 2024-05-08 05:21:57,749 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.157489 Performance: 62.411 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:22:25,083 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 140.66 -4472.7 15417 -19889 -19889 -0.00053336 -0.00051431 0.00053574 2.6004e+05 2024-05-08 05:22:40,472 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.157687 Performance: 62.388 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 05:22:56,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 140.15 -4586.4 15360 -19947 -19947 -0.00050479 -3.8097e-05 0.00064766 2.6018e+05 2024-05-08 05:23:11,576 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.139200 Performance: 62.382 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 05:23:16,813 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 141.59 -4440.9 15519 -19960 -19960 -0.00086672 -0.00038097 0.00087624 2.6041e+05 2024-05-08 05:23:34,574 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.149752 Performance: 62.390 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:23:44,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 140.77 -4610.9 15429 -20040 -20040 -0.00068575 -0.00052384 0.00076195 2.6065e+05 2024-05-08 05:23:59,269 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.138935 Performance: 62.394 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:24:11,455 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 140.77 -4396.4 15428 -19825 -19825 -0.00060956 -0.00048574 0.00076195 2.6083e+05 2024-05-08 05:24:26,916 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.142877 Performance: 62.395 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:24:36,247 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 140.59 -4767.5 15409 -20176 -20176 -0.00020001 -0.00083814 0.0007048 2.6099e+05 2024-05-08 05:24:51,001 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.143594 Performance: 62.400 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 05:24:58,928 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 140.78 -4739.8 15430 -20170 -20170 -0.00045717 -0.00072385 0.00083814 2.6113e+05 2024-05-08 05:25:14,351 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.150088 Performance: 62.407 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:25:22,003 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 139.17 -4696.9 15253 -19950 -19950 -0.00045717 -0.00047622 0.00041907 2.6133e+05 2024-05-08 05:25:37,176 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.160910 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:25:45,037 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 138.32 -4817.3 15160 -19977 -19977 -0.00072385 -0.00045717 0.00087624 2.6151e+05 2024-05-08 05:25:59,772 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.141442 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:26:04,968 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 140.26 -4522.8 15372 -19895 -19895 -0.00083814 -0.00038097 0.00090481 2.6166e+05 2024-05-08 05:26:23,133 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.152767 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:26:47,696 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 140.67 -4563.8 15418 -19981 -19981 -0.00045717 -0.00081909 0.00051431 2.6185e+05 2024-05-08 05:27:01,962 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.147908 Performance: 62.412 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:27:12,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 138.33 -4783.4 15161 -19944 -19944 -0.00038097 -0.00080005 0.00052384 2.6202e+05 2024-05-08 05:27:27,495 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.152128 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:27:34,981 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 141.08 -4506.9 15462 -19969 -19969 -0.00045717 -0.00057146 0.00045717 2.6221e+05 2024-05-08 05:27:50,104 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.150773 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:27:57,426 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 139.58 -4959.1 15298 -20257 -20257 -0.00091434 -0.00057146 0.00095243 2.624e+05 2024-05-08 05:28:12,873 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.146949 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:28:22,618 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 140.22 -5002.8 15368 -20371 -20371 -0.00060956 -0.00032383 0.00057146 2.6256e+05 2024-05-08 05:28:37,039 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.146060 Performance: 62.436 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:28:45,144 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 140.98 -4700.9 15452 -20153 -20153 -0.00060003 -0.00034288 0.00064766 2.6275e+05 2024-05-08 05:29:00,163 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.133153 Performance: 62.443 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:29:09,004 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 138.86 -4889.5 15220 -20109 -20109 -0.00047622 -0.00088576 0.00059051 2.6293e+05 2024-05-08 05:29:24,361 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.139282 Performance: 62.449 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:29:29,713 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 143.05 -4245.1 15679 -19924 -19924 -0.0010667 -0.00062861 0.00041907 2.6308e+05 2024-05-08 05:29:47,276 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.162412 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:29:55,162 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 138.99 -4800.1 15233 -20034 -20034 -0.00076195 -0.00080005 0.00041907 2.6324e+05 2024-05-08 05:30:09,811 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.150420 Performance: 62.464 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:30:18,727 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 138.39 -4840.5 15168 -20008 -20008 -0.00067623 -0.00057146 0.00081909 2.6341e+05 2024-05-08 05:30:33,411 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.148451 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:30:56,121 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 141.79 -4675.1 15540 -20216 -20216 -0.00087624 -0.00083814 0.00040955 2.6359e+05 2024-05-08 05:31:11,201 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.144565 Performance: 62.455 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:31:25,078 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 140.19 -4811.5 15365 -20177 -20177 -0.0003905 0.00015239 0.00091434 2.6374e+05 2024-05-08 05:31:40,269 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.156779 Performance: 62.452 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:31:48,509 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 140.42 -5030.7 15390 -20421 -20421 -0.00045717 -0.00061908 0.00076195 2.6395e+05 2024-05-08 05:32:02,927 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.142074 Performance: 62.460 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:32:20,456 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 141.63 -4721.5 15523 -20244 -20244 -0.00099053 -0.00068575 0.00057146 2.6415e+05 2024-05-08 05:32:35,422 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.154684 Performance: 62.453 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:32:42,761 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 139.18 -5181.3 15254 -20435 -20435 -0.00072385 -0.00091434 0.00055241 2.6432e+05 2024-05-08 05:32:57,640 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.151106 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:33:04,004 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 139.55 -5401.7 15295 -20697 -20697 -0.00094291 -0.00045717 0.00038097 2.6448e+05 2024-05-08 05:33:19,971 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.161587 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:33:26,824 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 139.8 -5219 15322 -20541 -20541 -0.00040002 -0.00038097 0.00049527 2.6466e+05 2024-05-08 05:33:41,609 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.152722 Performance: 62.479 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:33:49,968 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 138.5 -5298.4 15180 -20478 -20478 -0.00060956 -0.00046669 0.00060956 2.6485e+05 2024-05-08 05:34:04,966 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.150842 Performance: 62.485 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:34:14,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 140.61 -4927.8 15411 -20339 -20339 -0.00080005 -0.00068575 0.00055241 2.6502e+05 2024-05-08 05:34:29,698 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.155687 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 05:34:49,122 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 138.67 -5347.3 15198 -20545 -20545 -0.00080005 -0.00034288 0.00080005 2.6516e+05 2024-05-08 05:35:13,522 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.146469 Performance: 62.465 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:35:35,860 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 140.88 -4854.8 15441 -20296 -20296 -0.00038097 -0.00080005 0.00060956 2.654e+05 2024-05-08 05:35:51,009 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.166999 Performance: 62.450 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:35:58,939 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 141.72 -4950.7 15533 -20484 -20484 -0.00047622 -0.00036193 0.00076195 2.6557e+05 2024-05-08 05:36:13,857 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.154064 Performance: 62.457 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:36:21,271 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 139.31 -5060.8 15269 -20330 -20330 -0.00064766 -0.000781 0.00082862 2.6577e+05 2024-05-08 05:36:36,837 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.156648 Performance: 62.464 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:36:45,479 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 140.32 -4707.9 15379 -20087 -20087 -0.00083814 -0.00026668 0.00074766 2.6595e+05 2024-05-08 05:36:59,387 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.140451 Performance: 62.472 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:37:28,776 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 140.6 -4770.7 15410 -20181 -20181 -0.00083814 -0.00060956 0.00022858 2.661e+05 2024-05-08 05:37:43,940 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.152418 Performance: 62.446 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:37:59,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 140.55 -4665.1 15405 -20070 -20070 -0.00085719 -0.00040002 0.000781 2.663e+05 2024-05-08 05:38:14,367 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.157214 Performance: 62.442 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:38:22,844 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 139.5 -4770.3 15289 -20059 -20059 -0.00065718 -0.00076195 0.00049527 2.6644e+05 2024-05-08 05:38:37,405 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.143414 Performance: 62.449 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:38:45,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 141.09 -4696.2 15463 -20159 -20159 -0.00060956 -0.00038097 0.00076195 2.6663e+05 2024-05-08 05:39:00,667 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.138835 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:39:11,861 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 141.84 -4894.8 15546 -20441 -20441 -0.00038097 -0.00068575 0.00059051 2.6677e+05 2024-05-08 05:39:26,963 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.137201 Performance: 62.458 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:40:09,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 139.44 -5162.5 15282 -20445 -20445 -0.0007048 -0.000781 0.00080005 2.6698e+05 2024-05-08 05:40:25,355 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.141696 Performance: 62.411 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:40:32,835 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 140.92 -4885.8 15445 -20330 -20330 -0.00069528 -0.00030478 0.0003143 2.6714e+05 2024-05-08 05:40:48,099 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.137236 Performance: 62.419 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:40:59,576 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 140.46 -4855.8 15395 -20251 -20251 -0.00095243 -0.00051431 0.00053336 2.6733e+05 2024-05-08 05:41:14,430 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.152220 Performance: 62.421 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:41:24,641 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 138.97 -5031.2 15232 -20263 -20263 -0.00072385 -0.00022858 0.00045717 2.6755e+05 2024-05-08 05:41:39,038 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.137021 Performance: 62.425 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:41:46,165 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 140.9 -4723.9 15443 -20167 -20167 -0.00072385 -0.00076195 0.00040002 2.6769e+05 2024-05-08 05:42:02,032 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.141825 Performance: 62.433 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:42:08,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 139.79 -4745 15321 -20066 -20066 -0.00045717 -0.00060956 0.00068575 2.6784e+05 2024-05-08 05:42:24,206 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.158912 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:42:32,477 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 139.71 -4661.3 15312 -19973 -19973 -0.00076195 -0.0006667 0.00068575 2.68e+05 2024-05-08 05:42:48,482 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.163830 Performance: 62.446 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:42:58,306 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 139.63 -4715.9 15304 -20020 -20020 -0.00077147 -0.00051431 0.00064766 2.682e+05 2024-05-08 05:43:12,250 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.148656 Performance: 62.452 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:43:22,827 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 138.63 -5173.2 15194 -20367 -20367 -0.00072385 -0.00064766 0.00083814 2.6833e+05 2024-05-08 05:43:37,588 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.144282 Performance: 62.455 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:43:57,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 139.14 -5036.2 15250 -20286 -20286 -0.00038097 -0.00013334 0.00072385 2.6852e+05 2024-05-08 05:44:25,760 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.146915 Performance: 62.424 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:44:42,347 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 140.03 -4769.2 15348 -20117 -20117 -0.00045717 -0.00069528 0.00081909 2.6872e+05 2024-05-08 05:44:57,753 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.147731 Performance: 62.418 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:45:06,694 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 137.88 -5013.8 15112 -20125 -20125 -0.00062861 -0.00038097 0.00060956 2.689e+05 2024-05-08 05:45:21,515 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.137270 Performance: 62.424 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:45:29,412 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 140.13 -4733.4 15358 -20091 -20091 -0.00083814 -0.00040002 0.00068575 2.6909e+05 2024-05-08 05:45:44,691 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.148851 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:45:50,692 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 141.52 -4415.6 15511 -19926 -19926 -0.0006667 -0.00053336 0.00038097 2.6927e+05 2024-05-08 05:46:08,688 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.149765 Performance: 62.436 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:46:19,435 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 139.59 -4793.2 15300 -20093 -20093 -0.00051431 -0.00044764 0.00027621 2.6943e+05 2024-05-08 05:46:34,633 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.153482 Performance: 62.439 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:46:45,893 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 140.9 -4760.3 15443 -20203 -20203 -0.00099053 -0.00041907 0.00064766 2.6961e+05 2024-05-08 05:47:01,137 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.151766 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:47:06,972 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 139.32 -5159.8 15269 -20429 -20429 -0.00077147 -0.000781 0.00091434 2.6976e+05 2024-05-08 05:47:24,545 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.137157 Performance: 62.447 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:47:34,167 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 137.21 -5144.4 15039 -20183 -20183 -0.00077147 -0.00045717 0.00040955 2.6999e+05 2024-05-08 05:47:49,282 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.150040 Performance: 62.451 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:47:59,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 139.89 -4872.8 15332 -20204 -20204 -0.00052384 -0.0006667 0.0006667 2.7017e+05 2024-05-08 05:48:21,247 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.148676 Performance: 62.445 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:48:44,903 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 140.07 -4612.2 15352 -19965 -19965 -0.00038097 -0.00028573 0.00071433 2.7038e+05 2024-05-08 05:49:00,279 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.151937 Performance: 62.428 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:49:06,967 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 139.62 -4890.7 15303 -20194 -20194 -0.00083814 -0.00048574 0.00080005 2.7053e+05 2024-05-08 05:49:21,725 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.139410 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:49:32,201 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 141.03 -4973.7 15457 -20431 -20431 -0.00051431 -0.00019049 0.00049527 2.7071e+05 2024-05-08 05:49:47,815 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.144064 Performance: 62.440 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:49:57,219 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 140.49 -4654.3 15398 -20052 -20052 -0.00075242 -0.00099053 0.00057146 2.7091e+05 2024-05-08 05:50:11,773 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.153549 Performance: 62.445 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:50:19,087 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 139.55 -5072.7 15295 -20367 -20367 -0.00060956 -0.00026668 0.0006667 2.7108e+05 2024-05-08 05:50:33,961 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.138257 Performance: 62.453 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:50:43,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 139.79 -4981.9 15321 -20303 -20303 -0.00095243 -0.00080005 0.00019049 2.7128e+05 2024-05-08 05:50:58,263 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.133765 Performance: 62.459 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:51:07,846 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 139.43 -5014.9 15281 -20296 -20296 -0.00049527 -0.00045717 0.00072385 2.7152e+05 2024-05-08 05:51:23,569 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.142425 Performance: 62.462 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:51:31,896 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 139.95 -4680.5 15339 -20020 -20020 -0.00076195 -0.00083814 0.00093339 2.7173e+05 2024-05-08 05:51:49,804 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.150966 Performance: 62.464 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:52:02,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 138.35 -4818.8 15163 -19982 -19982 -0.00040002 -0.00087624 0.00047622 2.719e+05 2024-05-08 05:52:17,566 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.157890 Performance: 62.464 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 05:52:45,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 140.24 -4762.3 15371 -20133 -20133 -0.00030478 -0.00055241 0.00057146 2.7209e+05 2024-05-08 05:53:00,117 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.135172 Performance: 62.442 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 05:53:20,097 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 141.52 -4776.9 15511 -20288 -20288 -0.00055241 -0.00059051 0.00046669 2.7224e+05 2024-05-08 05:53:36,084 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.169475 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:53:48,057 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 139.93 -4896.2 15336 -20232 -20232 -0.00041907 -0.00061908 0.00036193 2.724e+05 2024-05-08 05:54:03,912 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.139434 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:54:13,390 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 140.41 -4952.7 15389 -20342 -20342 -0.00020954 -0.00049527 0.00092386 2.7256e+05 2024-05-08 05:54:29,294 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.148797 Performance: 62.433 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:54:39,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 142.01 -4445.8 15564 -20010 -20010 -0.00028573 -0.00064766 0.00076195 2.7281e+05 2024-05-08 05:54:54,337 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.147630 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:55:08,992 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 139.35 -4945.8 15273 -20219 -20219 -0.00091434 -0.00072861 0.00053336 2.7293e+05 2024-05-08 05:55:25,539 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.156145 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:55:35,542 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 140.68 -4703.3 15419 -20122 -20122 -0.00055241 -0.00051431 0.00095243 2.7313e+05 2024-05-08 05:55:50,526 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.152399 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:55:59,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 141.14 -4648.3 15469 -20117 -20117 -0.00024763 -0.00051431 0.00033335 2.7332e+05 2024-05-08 05:56:16,973 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.153483 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:56:23,008 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 140.26 -4742.3 15372 -20115 -20115 -0.00075719 -0.00067623 0.00036193 2.7352e+05 2024-05-08 05:56:43,700 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.151600 Performance: 62.438 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:57:07,857 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 140.04 -4528.4 15348 -19877 -19877 -0.00099053 -0.00045717 0.00072385 2.7371e+05 2024-05-08 05:57:22,515 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.133560 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:57:35,663 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 139.08 -4625.3 15244 -19869 -19869 -0.00064766 -0.00049527 0.0007429 2.7388e+05 2024-05-08 05:57:50,318 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.146705 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:57:58,856 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 138.7 -4651.5 15202 -19853 -19853 -0.00052384 -0.00062861 0.00053336 2.7407e+05 2024-05-08 05:58:14,222 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.133330 Performance: 62.427 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 05:58:33,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 139.36 -4571.3 15274 -19845 -19845 -0.00045717 -0.00053336 0.00076195 2.7422e+05 2024-05-08 05:58:48,522 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.149103 Performance: 62.418 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 05:58:58,659 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 141.83 -4391.4 15545 -19936 -19936 -0.00043812 -0.00060956 0.00032383 2.7436e+05 2024-05-08 05:59:14,530 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.154986 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:59:26,938 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 141.58 -4381.2 15518 -19899 -19899 -0.00068575 -0.00032383 0.00041907 2.7454e+05 2024-05-08 05:59:42,334 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.144933 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 05:59:53,110 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 138.47 -4686.6 15177 -19864 -19864 -0.00080005 -0.00055241 0.00045717 2.7471e+05 2024-05-08 06:00:09,371 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.156229 Performance: 62.421 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 06:00:18,748 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 139.32 -4675.7 15270 -19946 -19946 -0.00053336 -0.00060956 0.00076195 2.7488e+05 2024-05-08 06:00:34,051 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.147463 Performance: 62.425 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:00:39,978 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 141.47 -4326 15505 -19831 -19831 -0.00076195 -0.00083814 0.00057146 2.7505e+05 2024-05-08 06:00:55,697 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.148260 Performance: 62.434 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:01:33,595 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 141.83 -4495.2 15545 -20040 -20040 -0.0010667 -0.00050003 0.00040002 2.7524e+05 2024-05-08 06:01:47,851 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.149304 Performance: 62.398 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 06:01:55,273 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 139.69 -4889.4 15310 -20200 -20200 -0.0006667 -0.00085719 0.00076195 2.7538e+05 2024-05-08 06:02:10,549 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.168176 Performance: 62.405 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 06:02:20,583 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 139.36 -4840.5 15274 -20114 -20114 -0.00087624 -0.00028573 0.00068575 2.7555e+05 2024-05-08 06:02:34,058 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.135682 Performance: 62.412 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:02:44,930 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 138.04 -4923.6 15129 -20053 -20053 -0.00072385 -0.00076195 0.00038097 2.7574e+05 2024-05-08 06:03:00,789 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.157462 Performance: 62.413 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:03:10,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 140.89 -4756.3 15441 -20197 -20197 -0.00097148 -0.00045717 0.00064766 2.7589e+05 2024-05-08 06:03:26,524 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.150149 Performance: 62.416 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:03:39,932 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 139.06 -4978.8 15242 -20220 -20220 -0.00053336 -0.00099053 0.00060956 2.7604e+05 2024-05-08 06:03:55,348 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.146402 Performance: 62.414 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:04:03,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 137.02 -5192 15018 -20209 -20209 -0.00080005 -0.00029049 0.00029525 2.7623e+05 2024-05-08 06:04:19,559 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.134213 Performance: 62.419 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 06:04:28,446 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 138.14 -4765.3 15140 -19906 -19906 -0.00095243 -0.00050479 0.00055241 2.7642e+05 2024-05-08 06:04:44,403 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.155611 Performance: 62.423 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 06:04:52,225 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 139.64 -4685.5 15305 -19990 -19990 -0.00083814 -0.00064766 0.00076195 2.7656e+05 2024-05-08 06:05:07,629 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.161615 Performance: 62.430 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:05:34,552 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 141.88 -4337.8 15550 -19888 -19888 -0.00076195 -0.00022858 0.00051431 2.7674e+05 2024-05-08 06:05:49,675 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.135847 Performance: 62.409 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:05:58,024 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 141.1 -4406 15464 -19870 -19870 -0.00069528 -0.00056194 0.00051431 2.7689e+05 2024-05-08 06:06:13,877 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.150276 Performance: 62.414 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:06:24,499 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 141.35 -4699.6 15492 -20191 -20191 -0.00085719 -0.00080005 0.00069528 2.7701e+05 2024-05-08 06:06:39,113 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.153132 Performance: 62.418 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:06:51,598 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 139.78 -4640.4 15320 -19961 -19961 -0.00045717 -0.00057146 0.00095243 2.7721e+05 2024-05-08 06:07:05,991 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.157807 Performance: 62.419 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 06:07:14,069 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 139.36 -4569.5 15275 -19844 -19844 -0.00049527 -0.00053336 0.00083814 2.7737e+05 2024-05-08 06:07:31,649 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.152940 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 06:07:38,734 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 140.45 -4384.5 15393 -19778 -19778 -0.00026668 -0.00022858 0.000781 2.7753e+05 2024-05-08 06:07:53,902 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.153146 Performance: 62.430 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:08:01,389 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 139.6 -4507.1 15300 -19807 -19807 -0.00085719 -0.00047622 0.00038097 2.7769e+05 2024-05-08 06:08:16,863 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.144190 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:08:32,592 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 141.53 -4076.7 15512 -19589 -19589 -0.00047622 -0.00060956 0.00099053 2.7788e+05 2024-05-08 06:08:48,204 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.145047 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:09:00,237 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 138.9 -4565.2 15224 -19789 -19789 -0.00062861 -0.00041907 0.00095243 2.7803e+05 2024-05-08 06:09:15,388 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.151132 Performance: 62.432 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:09:20,353 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 139.72 -4133.5 15313 -19447 -19447 -0.00038097 -0.00099053 0.00024763 2.7823e+05 2024-05-08 06:09:37,442 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.147440 Performance: 62.440 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:09:48,311 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 140.91 -4180.1 15444 -19624 -19624 -0.00064766 -0.00011429 0.00040002 2.7846e+05 2024-05-08 06:10:03,631 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.139927 Performance: 62.442 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:10:34,620 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 140.07 -4711.4 15352 -20063 -20063 -0.00091434 -0.00053336 0.00038097 2.7853e+05 2024-05-08 06:10:48,908 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.142061 Performance: 62.417 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 06:10:56,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 140.11 -4594.3 15356 -19950 -19950 -0.00026668 -0.00028573 0.00034288 2.7867e+05 2024-05-08 06:11:11,313 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.150486 Performance: 62.424 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:11:17,500 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 139.85 -4712.6 15328 -20040 -20040 -0.00072385 -0.00053336 0.00043812 2.7887e+05 2024-05-08 06:11:32,740 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.144679 Performance: 62.433 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:11:40,418 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 141.34 -4510.5 15491 -20001 -20001 -0.00034288 -0.00053336 0.00080005 2.7902e+05 2024-05-08 06:11:55,622 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.149618 Performance: 62.440 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 06:12:06,158 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 140.18 -4843.3 15364 -20207 -20207 -0.0007429 -0.00043812 0.00057146 2.792e+05 2024-05-08 06:12:21,238 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.146964 Performance: 62.443 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:12:27,600 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 139.51 -4922.9 15291 -20214 -20214 -0.00062861 -0.00032383 0.00048574 2.7936e+05 2024-05-08 06:12:42,132 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.158596 Performance: 62.453 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:12:49,597 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 139.34 -4857 15272 -20129 -20129 -0.0007429 -0.00087624 0.00048574 2.7957e+05 2024-05-08 06:13:04,495 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.151374 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:13:14,184 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 143.39 -4376.5 15716 -20092 -20092 -0.0006667 -0.00057146 0.00051431 2.7973e+05 2024-05-08 06:13:29,597 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.142726 Performance: 62.465 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:13:37,337 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 138.93 -4993.9 15227 -20221 -20221 -0.00038097 -0.00064766 0.00064766 2.7988e+05 2024-05-08 06:13:54,374 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.153033 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:14:03,162 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 138.6 -4816.8 15190 -20007 -20007 -0.0007429 -0.00051431 0.00044764 2.8004e+05 2024-05-08 06:14:17,385 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.138430 Performance: 62.476 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:14:50,521 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 140.62 -4726 15412 -20138 -20138 -0.00083814 -0.00068575 0.00076195 2.802e+05 2024-05-08 06:15:05,463 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.202924 Performance: 62.446 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:15:15,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 140.97 -4892.5 15450 -20343 -20343 -0.0010001 -0.00051431 0.00053336 2.8034e+05 2024-05-08 06:15:30,969 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.141653 Performance: 62.449 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:15:37,539 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 139.5 -5172 15289 -20461 -20461 -0.00076195 -0.00040002 0.00049527 2.8054e+05 2024-05-08 06:15:53,006 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.146319 Performance: 62.457 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 06:16:00,547 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 138.34 -5146.1 15162 -20308 -20308 -0.00072385 -0.00045717 0.00070956 2.8072e+05 2024-05-08 06:16:16,675 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.138778 Performance: 62.463 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:16:24,286 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 138.52 -5091.7 15182 -20274 -20274 -0.00081909 -0.0005667 0.0006667 2.8085e+05 2024-05-08 06:16:39,667 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.162513 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:16:49,094 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 138.1 -5166 15136 -20302 -20302 -0.0006667 -0.00053336 0.00060956 2.8103e+05 2024-05-08 06:17:05,135 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.159725 Performance: 62.473 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 06:17:11,691 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 140.43 -5041.1 15392 -20433 -20433 -0.0010667 -0.00096196 0.00080957 2.8125e+05 2024-05-08 06:17:26,875 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.154893 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 06:17:32,842 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 140.37 -4824.7 15385 -20209 -20209 -0.00032383 -0.00083814 0.00064766 2.8148e+05 2024-05-08 06:17:48,546 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.159556 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 06:17:55,344 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 139.03 -5050.6 15238 -20289 -20289 -0.00075242 -0.00021906 0.00076195 2.8162e+05 2024-05-08 06:18:09,439 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.141884 Performance: 62.500 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 06:18:18,311 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 140.22 -4777.4 15368 -20146 -20146 -0.00080005 -0.00053336 0.00030478 2.8183e+05 2024-05-08 06:18:33,832 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.153452 Performance: 62.505 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 06:18:41,967 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 140.27 -4852.1 15373 -20225 -20225 -0.00074766 -0.00064766 0.00026668 2.8196e+05 2024-05-08 06:18:58,183 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.156426 Performance: 62.510 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 06:19:25,854 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 139.64 -5104.3 15305 -20409 -20409 -0.00057146 -0.000781 0.00087624 2.8214e+05 2024-05-08 06:19:41,673 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.141645 Performance: 62.487 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 06:19:57,007 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 138.98 -5158.8 15232 -20391 -20391 -0.00057146 -0.00084767 0.00075242 2.8234e+05 2024-05-08 06:20:11,091 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.139867 Performance: 62.484 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 06:20:17,431 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 139.95 -5044.4 15339 -20383 -20383 -0.00038097 -0.00080005 0.00051431 2.8252e+05 2024-05-08 06:20:33,086 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.148853 Performance: 62.492 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 06:20:39,241 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 138.45 -5337.8 15174 -20512 -20512 -0.00053336 -0.00041907 0.00068575 2.8272e+05 2024-05-08 06:20:54,884 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.154960 Performance: 62.501 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 06:21:01,759 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 139.6 -5051.6 15301 -20352 -20352 -0.00087624 -0.00043812 0.00059051 2.8288e+05 2024-05-08 06:21:16,824 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.149357 Performance: 62.509 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 06:21:20,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 139.84 -5265.2 15327 -20592 -20592 -0.00076195 -0.00080957 0.00038097 2.8306e+05 2024-05-08 06:21:37,665 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.132069 Performance: 62.519 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 06:21:44,963 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 139.3 -5366.7 15268 -20634 -20634 -0.0007048 -0.00068575 0.00028573 2.8321e+05 2024-05-08 06:22:00,955 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.150464 Performance: 62.525 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 06:22:08,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 138.29 -5329.9 15156 -20486 -20486 0.00060956 -0.00062861 0.00076195 2.8341e+05 2024-05-08 06:22:24,674 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.137950 Performance: 62.531 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 06:22:31,423 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 140.3 -5181.5 15377 -20558 -20558 -0.00087624 -0.00057146 0.00038097 2.8359e+05 2024-05-08 06:22:47,818 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.152399 Performance: 62.537 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 06:22:55,276 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 140.98 -5026.4 15451 -20478 -20478 -0.00099053 -0.00050479 0.00091434 2.8374e+05 2024-05-08 06:23:12,342 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.157515 Performance: 62.542 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 06:23:19,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 140.6 -5016.3 15410 -20426 -20426 -0.00091434 -0.00065718 0.00045717 2.8393e+05 2024-05-08 06:23:34,349 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.157791 Performance: 62.550 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 06:23:42,858 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 138.4 -4973.6 15169 -20142 -20142 -0.00067623 -0.00076195 0.00060956 2.841e+05 2024-05-08 06:23:56,767 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.143314 Performance: 62.557 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 06:24:03,766 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 139.63 -4608.9 15304 -19913 -19913 -0.00060003 -0.00049527 0.00053336 2.8429e+05 2024-05-08 06:24:19,045 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.155638 Performance: 62.565 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:24:25,131 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 139.55 -5016.8 15295 -20312 -20312 -0.00038097 -0.00038097 0.00032383 2.8445e+05 2024-05-08 06:24:39,458 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.133220 Performance: 62.575 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:24:50,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 140.3 -5007.8 15377 -20385 -20385 -0.00026668 -0.00060956 0.00055241 2.8462e+05 2024-05-08 06:25:06,116 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.173977 Performance: 62.576 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:25:12,327 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 141.22 -4862 15478 -20340 -20340 -0.00068575 -0.00060956 0.00038097 2.8477e+05 2024-05-08 06:25:27,725 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.159470 Performance: 62.585 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:25:52,804 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 139.58 -4822.1 15298 -20120 -20120 -0.00068575 -0.0006048 0.0006667 2.8496e+05 2024-05-08 06:26:08,804 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.141790 Performance: 62.566 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:26:17,688 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 140.36 -4575.9 15384 -19960 -19960 -0.0003524 -0.00076195 0.00060956 2.8514e+05 2024-05-08 06:26:33,135 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.148753 Performance: 62.570 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:26:41,154 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 140.46 -4758.8 15394 -20153 -20153 -0.00057146 -0.00054289 0.00049527 2.8529e+05 2024-05-08 06:26:56,974 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.146766 Performance: 62.576 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:27:07,570 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 138.94 -4939.9 15228 -20168 -20168 -0.00068575 -0.00052384 0.00061908 2.855e+05 2024-05-08 06:27:22,800 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.134422 Performance: 62.578 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:27:35,799 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 140.6 -4732.7 15410 -20142 -20142 -0.00072385 -0.00057146 0.00045717 2.8566e+05 2024-05-08 06:27:51,174 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.153045 Performance: 62.577 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:27:57,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 136.98 -5201.5 15014 -20215 -20215 -0.00045717 -0.00026668 0.00083814 2.8584e+05 2024-05-08 06:28:13,601 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.156349 Performance: 62.585 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:28:23,084 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 140.89 -5039.9 15442 -20482 -20482 -0.00064766 -0.00039526 0.00072385 2.8603e+05 2024-05-08 06:28:37,935 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.148030 Performance: 62.589 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:28:47,728 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 138.88 -4982.9 15221 -20204 -20204 -0.00072385 -0.00060956 0.00045717 2.8623e+05 2024-05-08 06:29:02,309 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.153873 Performance: 62.594 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:29:12,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 140.29 -5082.3 15375 -20458 -20458 -0.00083814 -0.00030478 0.00058099 2.8641e+05 2024-05-08 06:29:26,103 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.169201 Performance: 62.599 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:29:33,963 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 141.24 -4654.7 15480 -20135 -20135 -0.00083814 -0.00057146 0.00043812 2.8663e+05 2024-05-08 06:29:49,410 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.148522 Performance: 62.606 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:30:13,254 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 142.79 -4737.8 15650 -20388 -20388 -0.00099053 -0.00068575 0.00091434 2.8681e+05 2024-05-08 06:30:28,024 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.174819 Performance: 62.590 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:30:48,906 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 138.59 -5028.3 15189 -20217 -20217 -0.00080005 -0.00049527 0.00053336 2.8698e+05 2024-05-08 06:31:03,736 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.147350 Performance: 62.578 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 06:31:10,339 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 139.08 -5318.2 15243 -20562 -20562 -0.0007429 -0.00054289 0.0007429 2.8712e+05 2024-05-08 06:31:25,402 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.151891 Performance: 62.587 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:31:33,128 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 138.51 -5297.5 15181 -20479 -20479 -0.00072385 -0.00095243 0.00049527 2.8732e+05 2024-05-08 06:31:49,413 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.147096 Performance: 62.592 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:31:58,933 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 137.92 -5142.4 15116 -20259 -20259 -0.00036193 -0.00044764 0.00041907 2.8752e+05 2024-05-08 06:32:14,708 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.159161 Performance: 62.595 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 06:32:22,918 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 137.61 -5406.1 15083 -20489 -20489 -0.00062861 -0.0006667 0.00065718 2.8764e+05 2024-05-08 06:32:37,885 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.163267 Performance: 62.602 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:32:46,083 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 139.64 -5353.6 15304 -20658 -20658 -0.00083814 -0.00053336 0.00033335 2.8779e+05 2024-05-08 06:33:00,669 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.154618 Performance: 62.608 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:33:08,081 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 139.39 -5328.5 15277 -20605 -20605 -0.00087624 -0.00034288 0.00038097 2.8792e+05 2024-05-08 06:33:23,141 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.153101 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:33:34,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 142.68 -4987.7 15638 -20625 -20625 -0.00038097 -0.00022858 0.00055241 2.8814e+05 2024-05-08 06:33:48,328 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.150880 Performance: 62.619 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:33:56,697 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 141.72 -4877.9 15532 -20410 -20410 -0.00068575 -0.00038097 0.00046669 2.8832e+05 2024-05-08 06:34:11,933 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.153327 Performance: 62.625 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:34:21,180 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 140.22 -5101.1 15368 -20469 -20469 -0.00047622 -0.00051431 0.00057146 2.8849e+05 2024-05-08 06:34:36,871 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.157607 Performance: 62.628 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:35:02,720 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 140.25 -4893.4 15372 -20265 -20265 -0.00043812 -0.00082862 0.0006667 2.8867e+05 2024-05-08 06:35:17,620 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.138591 Performance: 62.610 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:35:34,200 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 142.08 -4638.8 15572 -20211 -20211 -0.00083814 -0.00076195 0.00049527 2.8881e+05 2024-05-08 06:35:50,050 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.159712 Performance: 62.603 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:35:57,238 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 138.29 -5129.1 15157 -20286 -20286 -0.00072385 -7.6195e-05 0.00057146 2.8899e+05 2024-05-08 06:36:12,579 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.155296 Performance: 62.610 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 06:36:20,428 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 138.28 -5220.7 15155 -20376 -20376 -0.00060956 -0.00055241 0.00051431 2.8915e+05 2024-05-08 06:36:36,127 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.184104 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:36:44,633 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 139 -4911.6 15234 -20146 -20146 -0.00085719 -0.00064766 0.00080005 2.8936e+05 2024-05-08 06:37:00,050 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.159133 Performance: 62.621 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:37:06,344 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 140.18 -4769.8 15364 -20134 -20134 -0.00069528 -0.00089529 0.00064766 2.8954e+05 2024-05-08 06:37:22,420 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.151808 Performance: 62.628 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 06:37:29,278 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 141.78 -4921.1 15539 -20460 -20460 -0.00060956 -0.00062861 0.00061908 2.8969e+05 2024-05-08 06:37:43,969 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.136819 Performance: 62.637 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:37:54,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 141.2 -4588.9 15476 -20065 -20065 -0.00083814 -0.00040002 0.00054289 2.8993e+05 2024-05-08 06:38:10,757 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.158353 Performance: 62.638 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:38:18,060 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 142.09 -4501.8 15574 -20076 -20076 -0.00055241 -0.00057146 0.00047622 2.9008e+05 2024-05-08 06:38:33,742 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.156472 Performance: 62.645 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:38:43,709 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 141.93 -4593.5 15555 -20149 -20149 -0.00068575 -0.00060003 0.00052146 2.9029e+05 2024-05-08 06:38:59,213 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.170577 Performance: 62.648 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:39:06,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 137.94 -5009.3 15118 -20127 -20127 -0.00055241 -0.00064766 0.00041907 2.9045e+05 2024-05-08 06:39:21,433 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.159499 Performance: 62.655 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 06:39:43,970 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 140.05 -4900.5 15349 -20250 -20250 -0.00087624 -0.00055241 0.00055241 2.9064e+05 2024-05-08 06:39:59,991 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.145095 Performance: 62.640 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:40:17,120 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 140.33 -4782 15380 -20162 -20162 -0.00062861 -0.00043812 0.00032383 2.9079e+05 2024-05-08 06:40:32,601 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.154603 Performance: 62.633 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:40:39,117 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 141.51 -4679.3 15510 -20189 -20189 -0.00034288 -0.00049527 0.00057146 2.91e+05 2024-05-08 06:40:54,853 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.154598 Performance: 62.640 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:41:03,583 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 141.15 -4779.8 15470 -20250 -20250 -0.00043812 -0.00053336 0.00067623 2.9118e+05 2024-05-08 06:41:19,253 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.153189 Performance: 62.645 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:41:30,324 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 142.29 -4787.5 15595 -20383 -20383 -0.0007429 -0.00059527 0.00032383 2.9135e+05 2024-05-08 06:41:45,876 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.153495 Performance: 62.646 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 06:41:50,243 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 139.38 -4839.1 15277 -20116 -20116 -0.00030478 -0.00045717 0.00051431 2.9156e+05 2024-05-08 06:42:06,181 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.178485 Performance: 62.656 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 06:42:11,921 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 142.7 -4377.8 15640 -20017 -20017 -0.00080005 0 0.00038097 2.9174e+05 2024-05-08 06:42:27,417 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.156967 Performance: 62.665 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 06:42:32,600 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 140.1 -4711.3 15355 -20066 -20066 -0.00060956 -0.00068575 0.00072385 2.9192e+05 2024-05-08 06:42:47,714 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.136710 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 06:42:53,854 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 138.39 -4967.4 15168 -20135 -20135 -0.00067623 -0.0007048 0.00081909 2.9209e+05 2024-05-08 06:43:09,543 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.155904 Performance: 62.683 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:43:17,560 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 141.01 -4651.3 15455 -20107 -20107 -0.00053336 -0.00076195 0.00050479 2.9224e+05 2024-05-08 06:43:32,885 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.158047 Performance: 62.689 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:43:46,399 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 138.51 -4860 15181 -20041 -20041 -0.00055241 -0.00072385 0.00043812 2.9243e+05 2024-05-08 06:44:02,571 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.149561 Performance: 62.686 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:44:29,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 140.78 -4598.8 15430 -20029 -20029 -0.00057146 -0.00045717 0.00080957 2.9263e+05 2024-05-08 06:44:44,608 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.159327 Performance: 62.666 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 06:44:56,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 141.23 -4335.3 15479 -19815 -19815 -0.00041907 -0.00055241 0.00015239 2.9283e+05 2024-05-08 06:45:12,314 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.154514 Performance: 62.666 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 06:45:20,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 139.82 -4608.2 15324 -19932 -19932 -0.0010858 -0.00076195 0.0006667 2.9299e+05 2024-05-08 06:45:35,566 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.154010 Performance: 62.672 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 06:45:42,752 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 140.16 -4771.5 15362 -20133 -20133 -0.00087624 -0.00072385 0.00047622 2.9318e+05 2024-05-08 06:45:58,407 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.158938 Performance: 62.678 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 06:46:03,533 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 141.07 -4958.5 15462 -20420 -20420 -0.00068575 -0.00068575 0.0007048 2.9332e+05 2024-05-08 06:46:19,953 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.151421 Performance: 62.687 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:46:28,588 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 141.55 -4726.5 15515 -20241 -20241 -0.00060956 -0.00089529 0.00047622 2.9353e+05 2024-05-08 06:46:43,797 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.145684 Performance: 62.692 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:46:47,380 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 139.86 -5004.5 15328 -20333 -20333 -0.00061908 -0.00072385 0.00081909 2.9369e+05 2024-05-08 06:47:04,154 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.168598 Performance: 62.702 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:47:14,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 140.15 -4994.1 15361 -20355 -20355 -0.00068575 -0.00081909 0.00030478 2.9388e+05 2024-05-08 06:47:28,647 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.156228 Performance: 62.706 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:47:37,267 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 140.46 -4713.4 15394 -20108 -20108 -0.00076195 -0.0003524 0.00087624 2.9405e+05 2024-05-08 06:47:54,605 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.145611 Performance: 62.709 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:48:18,442 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 139.68 -4874.5 15309 -20184 -20184 -0.00045717 -0.00085719 0.00026668 2.9421e+05 2024-05-08 06:48:34,192 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.165965 Performance: 62.692 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:48:49,006 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 139.67 -4963.8 15308 -20272 -20272 -0.00067147 -0.00034288 0.00036193 2.9441e+05 2024-05-08 06:49:05,296 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.143578 Performance: 62.687 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:49:11,354 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 140.82 -4824.3 15434 -20258 -20258 -0.00045717 -0.0003143 0 2.9455e+05 2024-05-08 06:49:27,562 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.157362 Performance: 62.694 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 06:49:34,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 140.69 -4662.7 15420 -20083 -20083 -0.00085719 -0.00091434 0.00053336 2.9474e+05 2024-05-08 06:49:50,374 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.145140 Performance: 62.701 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:49:58,100 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 139.43 -4673.5 15282 -19955 -19955 -0.00047622 -0.00075719 0.00040002 2.9494e+05 2024-05-08 06:50:14,145 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.149155 Performance: 62.706 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:50:19,420 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 142.82 -4530.8 15654 -20184 -20184 -0.00089529 -0.00034288 0.00015239 2.9506e+05 2024-05-08 06:50:37,474 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.153526 Performance: 62.712 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:50:47,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 141.07 -4672.4 15462 -20134 -20134 -0.00062861 -0.00041907 0.00049527 2.9522e+05 2024-05-08 06:51:02,808 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.156490 Performance: 62.715 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 06:51:10,192 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 139.75 -4804.7 15317 -20121 -20121 -0.00053336 -0.00064766 0.0004286 2.9539e+05 2024-05-08 06:51:25,200 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.159550 Performance: 62.722 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:51:30,779 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 139.12 -4609.7 15248 -19858 -19858 -0.00053336 -0.00068575 0.00026668 2.956e+05 2024-05-08 06:51:45,935 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.148894 Performance: 62.732 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:51:54,292 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 137.3 -4753.2 15048 -19801 -19801 -0.00038097 -0.00071433 0.00053336 2.9574e+05 2024-05-08 06:52:09,787 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.159175 Performance: 62.737 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 06:52:33,266 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 140.31 -4710.8 15378 -20089 -20089 -0.00072385 -0.00072385 0.00036193 2.9588e+05 2024-05-08 06:52:48,837 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.145231 Performance: 62.721 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:53:00,823 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 138.45 -4815.7 15175 -19991 -19991 -0.00083814 -0.00057146 0.00057146 2.9604e+05 2024-05-08 06:53:16,091 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.174417 Performance: 62.721 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:53:21,859 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 137.91 -5112.2 15115 -20228 -20228 -0.00053336 -0.00087624 0.00028573 2.9623e+05 2024-05-08 06:53:37,092 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.140410 Performance: 62.730 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:53:54,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 139.56 -4721.7 15296 -20018 -20018 -0.0010096 -0.00051431 0.000781 2.9638e+05 2024-05-08 06:54:10,438 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.154847 Performance: 62.722 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:54:14,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 142.11 -4380 15576 -19956 -19956 -0.00083814 -0.00026668 0.00094291 2.966e+05 2024-05-08 06:54:32,680 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.154662 Performance: 62.730 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 06:54:38,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 143.42 -4462.1 15719 -20181 -20181 -0.00064766 -0.00087624 0.00053336 2.9673e+05 2024-05-08 06:54:54,086 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.161123 Performance: 62.738 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 06:54:59,003 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 141.62 -4888.4 15522 -20410 -20410 -0.00057146 -0.000781 0.00062861 2.9693e+05 2024-05-08 06:55:15,031 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.157001 Performance: 62.747 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 06:55:21,279 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 139.48 -5206.3 15287 -20493 -20493 -0.00028573 -0.0006667 0.00045717 2.9712e+05 2024-05-08 06:55:36,624 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.148376 Performance: 62.755 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 06:55:40,359 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 141.67 -4770.8 15527 -20298 -20298 -0.00060003 -0.00060956 0.00068575 2.9732e+05 2024-05-08 06:55:57,155 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.155984 Performance: 62.765 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 06:56:03,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 141.34 -4715.6 15491 -20206 -20206 -0.0006667 -0.0007048 1.9049e-05 2.9748e+05 2024-05-08 06:56:19,083 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.142507 Performance: 62.773 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 06:56:54,164 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 139.53 -5202.9 15292 -20495 -20495 -0.00026668 -0.0007048 0.00015239 2.9762e+05 2024-05-08 06:57:09,940 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.153147 Performance: 62.741 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 06:57:18,632 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 139 -5173.7 15235 -20409 -20409 -0.00083814 -0.00099053 0.00038097 2.9784e+05 2024-05-08 06:57:34,544 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.160326 Performance: 62.745 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 06:57:40,505 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 138.75 -5173.6 15207 -20381 -20381 -0.00080005 -0.00072385 0.00045717 2.9806e+05 2024-05-08 06:57:56,322 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.159535 Performance: 62.753 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 06:58:02,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 140.33 -5197.5 15381 -20578 -20578 -0.00068575 -0.00049527 -9.5243e-05 2.9825e+05 2024-05-08 06:58:18,693 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.159148 Performance: 62.760 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 06:58:26,446 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 140.31 -5510.2 15378 -20888 -20888 -0.00064766 -0.00069528 -0.00053336 2.9835e+05 2024-05-08 06:58:41,884 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.157168 Performance: 62.766 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 06:58:48,304 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 138.99 -5446.4 15234 -20680 -20680 -0.00076195 -0.00033335 3.8097e-05 2.9857e+05 2024-05-08 06:59:03,955 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.151275 Performance: 62.773 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:00:19,926 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 140.54 -5062.5 15404 -20466 -20466 -0.00057146 -0.00061908 -0.00049527 2.9878e+05 2024-05-08 07:00:34,636 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.135842 Performance: 62.687 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:01:10,794 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 139.65 -5108.8 15306 -20415 -20415 -0.00030478 -0.00060956 0.00046669 2.9894e+05 2024-05-08 07:01:25,556 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.160586 Performance: 62.655 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:02:03,833 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 139.08 -4988.4 15243 -20231 -20231 -0.00049527 -0.00045717 -0.00020001 2.9916e+05 2024-05-08 07:02:19,542 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.160998 Performance: 62.619 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:02:29,945 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 138.22 -5308.4 15149 -20458 -20458 -0.00064766 -0.00055241 -0.00038097 2.9931e+05 2024-05-08 07:02:45,861 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.161935 Performance: 62.620 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:03:00,589 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 138.91 -5211.2 15225 -20436 -20436 -0.00030478 -0.0013715 0.00038097 2.9951e+05 2024-05-08 07:03:16,572 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.147797 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:03:31,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 140.11 -5187.8 15357 -20544 -20544 -0.00062861 -0.0007429 -0.00040002 2.9968e+05 2024-05-08 07:03:46,387 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.149163 Performance: 62.613 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:04:03,634 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 138.7 -4989.1 15201 -20190 -20190 -0.00055241 -0.00085719 0.00041907 2.9991e+05 2024-05-08 07:04:19,357 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.152073 Performance: 62.606 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:04:25,655 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 138.93 -5473.1 15227 -20700 -20700 -0.00040002 -0.00090481 -0.00052384 3.0005e+05 2024-05-08 07:04:40,933 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.142852 Performance: 62.614 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:04:51,041 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 138.67 -5352.9 15198 -20551 -20551 -0.00055241 -0.00062861 -5.7146e-05 3.002e+05 2024-05-08 07:05:07,033 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.147786 Performance: 62.616 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:05:11,962 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 139.41 -5235.2 15280 -20515 -20515 -0.00019049 -0.00045717 0.00046669 3.0036e+05 2024-05-08 07:05:26,854 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.154522 Performance: 62.627 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:05:37,147 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 140.85 -4919.3 15437 -20357 -20357 -0.00040002 -0.00063813 0.00060956 3.0053e+05 2024-05-08 07:05:57,411 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.153636 Performance: 62.623 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:06:20,121 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 138.64 -5434.4 15196 -20630 -20630 -0.00097148 0.00047622 0.00095243 3.0072e+05 2024-05-08 07:06:35,713 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.157832 Performance: 62.608 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:06:41,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 139.28 -5245.9 15265 -20511 -20511 -0.00051431 -0.00072385 0.00087624 3.0088e+05 2024-05-08 07:06:56,899 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.153409 Performance: 62.617 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:07:07,197 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 139.48 -5409.3 15288 -20697 -20697 -0.00064766 -0.00087624 0.00015239 3.0101e+05 2024-05-08 07:07:22,911 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.160620 Performance: 62.619 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:07:29,374 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 141.01 -5157.9 15455 -20613 -20613 -0.0007429 -0.00069528 0.00041907 3.012e+05 2024-05-08 07:07:45,141 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.153005 Performance: 62.626 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:07:48,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 138.69 -5549.2 15201 -20750 -20750 -0.00045717 -0.00085719 0.00049527 3.0139e+05 2024-05-08 07:08:05,906 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.156101 Performance: 62.635 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:08:12,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 136.81 -5619 14995 -20614 -20614 -0.00080005 -0.00076195 0.00011429 3.0161e+05 2024-05-08 07:08:28,961 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.147872 Performance: 62.642 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:08:35,885 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 141.93 -4856.2 15555 -20411 -20411 -0.00072385 -0.00072385 0.00081909 3.0181e+05 2024-05-08 07:08:51,620 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.157553 Performance: 62.648 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:08:57,039 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 139.89 -5478.1 15332 -20811 -20811 -0.00087624 -0.00076195 0.00034288 3.0197e+05 2024-05-08 07:09:12,484 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.156011 Performance: 62.657 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:09:19,508 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 143.28 -4880.2 15704 -20584 -20584 -0.00038097 -0.00094291 0.00041907 3.0219e+05 2024-05-08 07:09:35,096 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.151660 Performance: 62.664 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:09:58,150 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 139.09 -5216.7 15244 -20461 -20461 -0.00083814 -0.0010286 0.00038097 3.0233e+05 2024-05-08 07:10:13,701 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.150278 Performance: 62.649 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:10:28,742 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 137.75 -5224.1 15097 -20321 -20321 -0.00060956 -0.00053336 0.00045717 3.0256e+05 2024-05-08 07:10:44,461 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.163474 Performance: 62.645 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:10:50,695 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 136.96 -5405.8 15011 -20417 -20417 -0.00087624 -0.00022858 0.00060956 3.0271e+05 2024-05-08 07:11:06,283 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.163315 Performance: 62.653 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:11:13,382 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 140.86 -4998.8 15439 -20437 -20437 -0.0006667 -0.00068575 0.00022858 3.0287e+05 2024-05-08 07:11:28,427 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.140492 Performance: 62.660 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:11:34,574 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 139.35 -5409.6 15273 -20682 -20682 -0.00076195 -0.00053336 0.00010477 3.0306e+05 2024-05-08 07:11:50,318 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.152134 Performance: 62.668 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:12:00,666 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 138.61 -5208.7 15192 -20400 -20400 -0.00038097 -0.0010286 0.00038097 3.0323e+05 2024-05-08 07:12:15,511 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.148436 Performance: 62.671 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:12:24,091 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 140.39 -5139.9 15387 -20526 -20526 -0.00030478 -0.0006667 0.00060956 3.0342e+05 2024-05-08 07:12:39,905 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.156400 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:12:46,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 141.65 -4779.1 15525 -20304 -20304 -0.00068575 -0.00089529 0.00060956 3.036e+05 2024-05-08 07:13:02,079 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.141624 Performance: 62.682 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:13:08,171 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 138.62 -5147.9 15193 -20340 -20340 -0.00055241 -0.00064766 0.00019049 3.0378e+05 2024-05-08 07:13:24,479 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.146248 Performance: 62.689 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:13:30,253 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 138.7 -5244 15201 -20445 -20445 -0.00058099 -0.0010286 0.00031907 3.0395e+05 2024-05-08 07:13:46,627 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.157377 Performance: 62.697 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:14:08,027 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 138.95 -5096.5 15230 -20326 -20326 -0.0010096 -0.00083814 0.00049527 3.0416e+05 2024-05-08 07:14:23,037 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.164073 Performance: 62.685 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:14:43,470 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 141.55 -4748.6 15514 -20262 -20262 -0.00067623 -0.00084052 5.7146e-05 3.0432e+05 2024-05-08 07:14:59,509 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.154710 Performance: 62.673 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:15:06,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 141.89 -4990.6 15552 -20542 -20542 -0.00057146 0.00047622 0.00026668 3.0445e+05 2024-05-08 07:15:22,816 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.151520 Performance: 62.678 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:15:42,179 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 141.33 -5021.4 15490 -20512 -20512 -0.0010667 -0.000781 0.00038097 3.0465e+05 2024-05-08 07:15:57,421 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.144657 Performance: 62.669 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:16:05,974 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 140.54 -4750.1 15403 -20153 -20153 -0.00093339 -0.00091434 0.00022858 3.0485e+05 2024-05-08 07:16:24,170 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.154973 Performance: 62.670 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:16:30,921 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 140.74 -4824.2 15425 -20249 -20249 -0.00060956 -0.00080005 0.00049527 3.0502e+05 2024-05-08 07:16:46,396 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.135682 Performance: 62.677 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:16:52,789 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 140.85 -5085.7 15437 -20523 -20523 -0.00043812 -0.00099053 0.00026668 3.0523e+05 2024-05-08 07:17:08,881 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.139613 Performance: 62.684 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:17:17,173 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 141.57 -5066.1 15517 -20583 -20583 -0.00088576 -0.00051431 0.00053336 3.0539e+05 2024-05-08 07:17:33,439 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.154605 Performance: 62.688 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:17:44,342 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 139.13 -5176.1 15249 -20425 -20425 -0.00057146 -0.00068575 0.00051431 3.0556e+05 2024-05-08 07:18:00,197 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.152767 Performance: 62.689 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:18:11,480 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 140.89 -5322 15441 -20763 -20763 -0.0007429 -0.00087624 -8.5719e-05 3.0569e+05 2024-05-08 07:18:27,148 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.154563 Performance: 62.690 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:18:43,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 138.83 -5501.7 15216 -20718 -20718 -0.00036193 -0.00034288 7.6195e-05 3.0592e+05 2024-05-08 07:18:59,914 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.145619 Performance: 62.683 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:19:47,127 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 139.9 -5301.4 15333 -20635 -20635 -0.00057146 -0.001181 -0.00011429 3.0611e+05 2024-05-08 07:20:07,680 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.140579 Performance: 62.629 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:20:16,003 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 137.81 -5581.6 15104 -20686 -20686 -0.00076195 -0.00099053 0.00017144 3.0627e+05 2024-05-08 07:20:31,367 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.143116 Performance: 62.635 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:20:37,841 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 138.68 -5592.4 15199 -20792 -20792 -0.00038097 0.00055717 0.00064766 3.0646e+05 2024-05-08 07:20:52,614 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.152143 Performance: 62.643 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:21:00,257 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 138.26 -5608.1 15154 -20762 -20762 -0.00083814 -0.000781 0.00057146 3.0665e+05 2024-05-08 07:21:15,245 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.133396 Performance: 62.650 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:21:21,871 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 139.54 -5596.8 15294 -20891 -20891 -0.00064766 -0.00069528 0.00076195 3.0684e+05 2024-05-08 07:21:40,128 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.166077 Performance: 62.653 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:21:46,311 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 143.01 -5022.7 15674 -20697 -20697 -0.00072385 0.00047622 0.00022858 3.0705e+05 2024-05-08 07:22:02,076 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.148709 Performance: 62.661 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:22:08,136 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 138.87 -5586.7 15220 -20807 -20807 -0.00053336 -0.00060956 -0.00041907 3.0718e+05 2024-05-08 07:22:25,151 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.135929 Performance: 62.667 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:22:31,961 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 137.78 -5608.7 15101 -20710 -20710 -0.00072385 -0.00067623 0.00047146 3.0737e+05 2024-05-08 07:22:47,994 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.140837 Performance: 62.673 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:22:54,150 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 139.84 -5556.1 15327 -20883 -20883 -0.00059051 -0.00062861 -0.00026668 3.0755e+05 2024-05-08 07:23:10,195 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.154834 Performance: 62.680 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:23:24,879 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 137.64 -5479.8 15085 -20565 -20565 -0.00064766 -0.0010477 0.00060956 3.078e+05 2024-05-08 07:23:40,594 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.156945 Performance: 62.676 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:24:03,791 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 139.82 -5265.7 15325 -20590 -20590 -0.00064766 -0.0007429 0.00015239 3.0799e+05 2024-05-08 07:24:19,409 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.138909 Performance: 62.662 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:24:26,382 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 142.01 -5052.9 15565 -20618 -20618 -0.00040002 -0.00085719 0.00049527 3.0819e+05 2024-05-08 07:24:42,443 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.151247 Performance: 62.668 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:24:48,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 140.36 -5350.4 15384 -20735 -20735 -0.00045717 -0.00092386 0.00030478 3.0833e+05 2024-05-08 07:25:04,172 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.159245 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:25:10,717 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 140.48 -5181.7 15396 -20578 -20578 -0.00059051 -0.00049527 0.00053336 3.0856e+05 2024-05-08 07:25:25,963 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.158539 Performance: 62.683 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:25:31,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 140.02 -5408.8 15347 -20756 -20756 -0.00064766 -0.00089529 0 3.0873e+05 2024-05-08 07:25:46,698 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.141049 Performance: 62.692 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:25:54,012 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 140.41 -5086.9 15389 -20476 -20476 -0.00048574 -0.00041907 0.00049527 3.0896e+05 2024-05-08 07:26:08,975 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.148436 Performance: 62.699 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:26:14,825 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 138.8 -5238.5 15212 -20451 -20451 -0.00022858 -0.0010667 0.00049527 3.0916e+05 2024-05-08 07:26:30,904 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.156679 Performance: 62.706 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:26:38,929 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 139.79 -4906.1 15321 -20227 -20227 -0.00049527 -0.00072385 0.00019049 3.0939e+05 2024-05-08 07:26:54,779 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.157227 Performance: 62.711 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:27:02,428 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 138.54 -5110.3 15184 -20295 -20295 -0.00052384 -0.00080005 0.00045717 3.0954e+05 2024-05-08 07:27:17,859 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.160136 Performance: 62.717 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:27:33,036 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 140.51 -5040.7 15400 -20440 -20440 -0.00082862 -0.00062861 0.00055241 3.0976e+05 2024-05-08 07:27:48,685 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.158511 Performance: 62.713 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:28:09,151 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 140.82 -5385.4 15434 -20819 -20819 -0.00055241 -0.00072385 0.00032383 3.0994e+05 2024-05-08 07:28:24,793 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.160335 Performance: 62.702 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:28:32,892 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 138.73 -5593.5 15205 -20798 -20798 -0.00068575 -0.00048574 0.00038097 3.1011e+05 2024-05-08 07:28:48,358 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.151723 Performance: 62.707 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:28:54,945 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 139.93 -5538.1 15337 -20875 -20875 -0.00030478 -0.00045717 0.00045717 3.1028e+05 2024-05-08 07:29:10,748 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.162903 Performance: 62.714 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:29:16,443 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 140.75 -5241.6 15427 -20669 -20669 -0.00053336 -0.00068575 0.00087624 3.1048e+05 2024-05-08 07:29:32,244 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.164258 Performance: 62.722 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:29:37,306 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 140.29 -5232.4 15376 -20609 -20609 -0.00028573 -0.00043812 0.00062861 3.1065e+05 2024-05-08 07:29:52,931 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.162082 Performance: 62.731 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:29:58,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 141.26 -5281.2 15482 -20763 -20763 -0.00068575 -0.0010667 0.00049527 3.1078e+05 2024-05-08 07:30:14,786 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.159429 Performance: 62.738 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:30:20,491 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 138.27 -5469.4 15154 -20624 -20624 -0.00038097 -0.00060956 0.00022858 3.1101e+05 2024-05-08 07:30:36,299 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.162876 Performance: 62.746 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 07:30:41,553 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 140.14 -5074.1 15360 -20434 -20434 -0.00060956 -0.00087624 0.0006667 3.1123e+05 2024-05-08 07:30:57,350 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.148246 Performance: 62.755 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:31:06,471 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 141.41 -5124.8 15498 -20623 -20623 -0.00091434 -0.0010667 0.00058575 3.1142e+05 2024-05-08 07:31:22,085 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.138681 Performance: 62.758 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:31:32,553 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 141 -4626 15454 -20079 -20079 -0.00068575 -0.00091434 0.00089529 3.1169e+05 2024-05-08 07:31:47,577 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.151469 Performance: 62.761 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:32:08,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 138.11 -5186.6 15137 -20324 -20324 -0.00072385 -0.00062861 0.00020954 3.1183e+05 2024-05-08 07:32:23,895 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.162555 Performance: 62.750 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 07:32:40,006 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 140.66 -4796.6 15416 -20213 -20213 -0.00081909 -0.00049527 0.00030478 3.1201e+05 2024-05-08 07:32:55,847 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.149090 Performance: 62.744 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:33:45,166 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 139.07 -4993.3 15242 -20236 -20236 -0.00034288 -0.00060956 0.00051431 3.1217e+05 2024-05-08 07:34:01,193 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.156422 Performance: 62.694 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:34:07,589 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 140.53 -4611.3 15402 -20013 -20013 -0.00089529 -0.00090481 0.00038097 3.1231e+05 2024-05-08 07:34:23,677 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.143674 Performance: 62.701 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:34:30,422 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 139.31 -4946.2 15269 -20215 -20215 -0.00097148 -0.00032383 0.00038097 3.1248e+05 2024-05-08 07:34:46,343 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.147860 Performance: 62.707 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:34:54,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 141.99 -4492.7 15562 -20055 -20055 -0.00053336 -0.00073814 7.6195e-05 3.1264e+05 2024-05-08 07:35:13,461 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.161542 Performance: 62.708 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:35:22,999 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 140.65 -5027.9 15415 -20443 -20443 -0.00062861 -0.0007048 0.0007429 3.1279e+05 2024-05-08 07:35:39,269 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.157057 Performance: 62.710 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:35:47,664 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 140.61 -5133.4 15411 -20544 -20544 -0.00038097 -0.00056194 0.00015239 3.1295e+05 2024-05-08 07:36:02,809 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.163984 Performance: 62.715 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:36:42,178 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 141.8 -4919.8 15541 -20461 -20461 -0.00058099 -0.00062861 -0.00015239 3.1311e+05 2024-05-08 07:36:56,119 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.160442 Performance: 62.682 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:37:20,038 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 139.19 -5381.5 15255 -20637 -20637 -0.00045717 -0.0007429 0.00049527 3.1329e+05 2024-05-08 07:37:35,843 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.157434 Performance: 62.666 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:37:45,519 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 140.88 -4729.4 15440 -20170 -20170 -0.00040002 -0.00081909 0.00053336 3.1351e+05 2024-05-08 07:38:01,152 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.156019 Performance: 62.669 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:38:07,373 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 141.34 -4786.7 15491 -20277 -20277 -0.00068575 -0.00076195 0.00043812 3.1372e+05 2024-05-08 07:38:23,323 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.156316 Performance: 62.676 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:38:29,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 138.9 -5376.1 15223 -20599 -20599 -0.00064766 -0.0010858 0.00091434 3.1387e+05 2024-05-08 07:38:45,534 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.155579 Performance: 62.683 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:38:56,356 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 138.41 -5551.6 15169 -20721 -20721 -0.0007048 -0.00056194 0.00067623 3.1412e+05 2024-05-08 07:39:12,183 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.157347 Performance: 62.684 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:39:19,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 139.18 -5362.3 15254 -20616 -20616 -0.00036193 -0.00085719 0.00042383 3.143e+05 2024-05-08 07:39:35,136 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.158046 Performance: 62.690 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:39:40,536 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 141.11 -5077.4 15466 -20543 -20543 -0.0007048 -0.0007429 0.00055241 3.1452e+05 2024-05-08 07:39:56,374 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.149453 Performance: 62.698 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:40:01,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 141.27 -5019 15483 -20502 -20502 -0.00053336 -0.00041907 0.0007429 3.1471e+05 2024-05-08 07:40:18,917 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.150056 Performance: 62.705 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:40:24,477 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 138.93 -5272.6 15227 -20500 -20500 -0.00038097 -0.00076195 0.00053336 3.1493e+05 2024-05-08 07:40:40,418 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.150556 Performance: 62.713 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:40:56,632 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 141.55 -4855.3 15514 -20369 -20369 -0.0005667 -0.00057146 0.00026668 3.1505e+05 2024-05-08 07:41:12,160 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.154019 Performance: 62.707 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:41:33,098 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 139.74 -5175.3 15316 -20491 -20491 -0.0007429 -0.00083814 0.0007048 3.1524e+05 2024-05-08 07:41:48,835 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.144702 Performance: 62.695 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:41:56,209 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 141.31 -5128.9 15488 -20617 -20617 -0.0006667 -0.00061908 0.00040002 3.154e+05 2024-05-08 07:42:11,896 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.152389 Performance: 62.701 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:42:17,065 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 141.24 -4675.2 15480 -20155 -20155 -0.00022858 -0.00084767 0.00022858 3.1564e+05 2024-05-08 07:42:33,017 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.156430 Performance: 62.710 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:42:38,645 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 143.26 -4596.2 15702 -20298 -20298 -0.00095243 -0.00087624 -0.00040002 3.1577e+05 2024-05-08 07:42:54,286 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.151552 Performance: 62.718 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:43:05,502 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 140.36 -4808.9 15383 -20192 -20192 -0.00034288 -0.00065718 0.00026668 3.1595e+05 2024-05-08 07:43:20,973 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.167228 Performance: 62.719 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:43:27,495 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 137.7 -5526.8 15093 -20619 -20619 -0.00038097 -0.00080005 0.00045717 3.161e+05 2024-05-08 07:43:43,246 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.168130 Performance: 62.726 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:43:48,849 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 140.57 -5011.8 15406 -20418 -20418 -0.00022858 -0.0011048 -0.00030478 3.1627e+05 2024-05-08 07:44:04,805 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.162422 Performance: 62.733 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:44:11,163 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 139.71 -5217.3 15312 -20529 -20529 -0.00053336 -0.00064766 3.8097e-05 3.1648e+05 2024-05-08 07:44:26,946 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.161792 Performance: 62.740 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:44:31,664 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 141.28 -5215.9 15485 -20701 -20701 -0.00051431 -0.00068575 0.00047622 3.1668e+05 2024-05-08 07:44:49,718 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.164171 Performance: 62.747 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 07:44:56,865 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 139.34 -5205 15271 -20476 -20476 -0.00057146 -0.00068575 0.00045717 3.1688e+05 2024-05-08 07:45:12,174 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.156598 Performance: 62.753 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:45:30,862 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 139.72 -5271.9 15313 -20585 -20585 -0.00011429 -0.00055241 0.00026668 3.17e+05 2024-05-08 07:45:46,477 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.155059 Performance: 62.744 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:46:04,439 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 139.95 -5049.6 15339 -20389 -20389 -0.00076195 -0.00084767 0.00024763 3.1719e+05 2024-05-08 07:46:19,990 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.156719 Performance: 62.737 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:46:25,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 138.05 -5249.5 15131 -20380 -20380 -0.00064766 -0.00068575 0.00055241 3.1739e+05 2024-05-08 07:46:41,724 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.172105 Performance: 62.744 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:46:47,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 140.1 -5106.6 15355 -20461 -20461 -0.00052384 -0.00030478 5.7146e-05 3.1755e+05 2024-05-08 07:47:03,402 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.161781 Performance: 62.752 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 07:47:09,393 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 139.9 -5164 15333 -20497 -20497 -0.00094291 -0.00094291 -0.00028573 3.1779e+05 2024-05-08 07:47:25,630 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.159978 Performance: 62.759 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:47:31,842 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 141.58 -4929.3 15517 -20447 -20447 -0.00076195 -0.00056194 -0.00030478 3.1799e+05 2024-05-08 07:47:47,962 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.158166 Performance: 62.765 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:47:54,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 138.32 -5042.1 15160 -20202 -20202 -0.00081909 -0.00036193 0.00049527 3.1818e+05 2024-05-08 07:48:10,819 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.158168 Performance: 62.771 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:48:20,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 140.53 -4706.2 15402 -20108 -20108 -0.00065718 -0.00053336 -0.00030478 3.1837e+05 2024-05-08 07:48:36,250 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.151081 Performance: 62.774 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:48:43,365 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 139.15 -5539.3 15251 -20790 -20790 -0.00087624 -0.00022858 0.00072385 3.1849e+05 2024-05-08 07:48:59,516 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.149905 Performance: 62.780 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:49:07,088 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 141.58 -5034.8 15517 -20552 -20552 -0.00081909 -0.0007429 0.00057146 3.1873e+05 2024-05-08 07:49:22,552 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.151651 Performance: 62.785 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:49:42,514 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 140.97 -4973.7 15450 -20424 -20424 -0.00081909 -0.00081909 -0.00019049 3.1889e+05 2024-05-08 07:49:58,690 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.160432 Performance: 62.774 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:50:14,705 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 139.6 -5093.5 15300 -20394 -20394 -0.00081909 -0.00055241 -7.6195e-05 3.1906e+05 2024-05-08 07:50:30,247 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.160824 Performance: 62.769 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 07:50:35,600 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 142 -4686 15564 -20250 -20250 -0.00053336 -0.0010858 0.00053336 3.1927e+05 2024-05-08 07:50:50,861 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.149784 Performance: 62.778 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:50:58,477 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 137.85 -5218.4 15109 -20327 -20327 -0.00034288 -0.00034288 0.00064766 3.1944e+05 2024-05-08 07:51:14,455 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.154568 Performance: 62.783 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 07:51:20,909 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 140.75 -4687 15427 -20114 -20114 -0.00076195 -0.00032383 0.00083814 3.1965e+05 2024-05-08 07:51:37,041 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.151053 Performance: 62.789 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 07:51:43,082 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 140.41 -4889.3 15389 -20279 -20279 -0.00036193 -0.000781 -0.00063813 3.1984e+05 2024-05-08 07:51:57,882 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.137657 Performance: 62.798 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 07:52:09,771 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 138.68 -5061.9 15200 -20261 -20261 -0.00069528 -0.00053336 0.00045717 3.2e+05 2024-05-08 07:52:25,648 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.147470 Performance: 62.798 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 07:52:31,973 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 140.19 -4831.8 15365 -20196 -20196 -0.00057146 -0.00068575 -0.00045717 3.2014e+05 2024-05-08 07:52:48,158 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.147398 Performance: 62.804 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 07:52:54,021 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 140.75 -4828.3 15426 -20255 -20255 -0.00013334 -0.00076195 3.8097e-05 3.2029e+05 2024-05-08 07:53:09,927 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.150634 Performance: 62.811 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 07:53:17,016 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 140.07 -4796.4 15352 -20149 -20149 -0.0007429 -0.00053336 -0.00023811 3.2046e+05 2024-05-08 07:53:33,057 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.154719 Performance: 62.817 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 07:53:39,976 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 143.43 -4805.3 15720 -20525 -20525 -0.00068575 -0.00059051 3.8097e-05 3.2067e+05 2024-05-08 07:53:56,055 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.156667 Performance: 62.823 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 07:54:01,753 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 140.88 -4793.1 15440 -20233 -20233 -0.00047622 -0.00076195 -0.00060956 3.2084e+05 2024-05-08 07:54:18,519 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.156585 Performance: 62.829 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 07:54:24,869 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 140.04 -4882.8 15348 -20231 -20231 -0.00068575 -0.00059051 -0.00024763 3.2101e+05 2024-05-08 07:54:40,427 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.151791 Performance: 62.837 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 07:54:46,971 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 139.69 -4813.4 15310 -20124 -20124 -0.00076195 -0.00067147 -0.0003905 3.2112e+05 2024-05-08 07:55:02,725 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.159984 Performance: 62.843 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:55:11,993 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 142.24 -4311 15589 -19900 -19900 -0.00081909 -0.0006667 -0.00068575 3.213e+05 2024-05-08 07:55:26,773 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.157284 Performance: 62.848 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:55:33,047 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 140 -4571.9 15345 -19917 -19917 -0.00049527 -0.00047622 0.00019049 3.2149e+05 2024-05-08 07:55:48,720 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.160092 Performance: 62.855 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:56:08,003 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 140.16 -4743.9 15361 -20105 -20105 -0.00053813 -0.0006667 0.00038097 3.2164e+05 2024-05-08 07:56:23,959 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.158956 Performance: 62.845 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:56:44,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 139.63 -4694.6 15304 -19999 -19999 -0.00060956 -0.00060956 0.00068575 3.2181e+05 2024-05-08 07:57:00,217 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.166711 Performance: 62.834 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 07:57:07,472 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 139.38 -4832.3 15277 -20109 -20109 -0.00072385 -0.00068575 0.00045717 3.2197e+05 2024-05-08 07:57:23,655 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.156062 Performance: 62.839 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:57:29,801 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 140.59 -4625.3 15408 -20034 -20034 -0.00064766 -0.00041907 -0.0003143 3.2216e+05 2024-05-08 07:57:45,847 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.157611 Performance: 62.846 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:57:53,064 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 140.28 -4452 15375 -19827 -19827 -0.0007048 -0.00087624 -0.00041907 3.2234e+05 2024-05-08 07:58:09,097 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.155232 Performance: 62.851 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:58:17,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 141.34 -4358.5 15491 -19850 -19850 -0.00072385 -0.00088576 -0.00017144 3.2254e+05 2024-05-08 07:58:33,335 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.153248 Performance: 62.855 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 07:58:38,541 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 140.73 -4674.7 15424 -20098 -20098 -0.00068575 -0.00045717 0.00049527 3.2267e+05 2024-05-08 07:58:55,062 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.161154 Performance: 62.862 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 07:59:00,795 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 141.03 -4633.2 15457 -20091 -20091 -0.00053336 -0.00076195 5.7146e-05 3.229e+05 2024-05-08 07:59:16,261 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.153563 Performance: 62.870 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 07:59:22,011 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 139.24 -4861.4 15261 -20122 -20122 -0.00076195 -0.00026668 0 3.2306e+05 2024-05-08 07:59:37,772 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.150827 Performance: 62.878 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 07:59:43,845 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 140.19 -4752 15365 -20117 -20117 -0.00089529 -0.00068575 -0.00056194 3.2319e+05 2024-05-08 07:59:59,626 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.152503 Performance: 62.885 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:00:19,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 138.82 -4732.8 15215 -19948 -19948 -0.00091434 -0.00080957 0.00022858 3.2338e+05 2024-05-08 08:00:35,204 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.159626 Performance: 62.875 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:00:55,924 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 139.73 -4953.9 15315 -20268 -20268 -0.00093339 -0.00049527 0.00029525 3.2355e+05 2024-05-08 08:01:11,846 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.152363 Performance: 62.863 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:01:18,743 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 140.66 -4766.2 15417 -20183 -20183 -0.00053336 -0.00081909 0.00053336 3.237e+05 2024-05-08 08:01:34,779 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.157705 Performance: 62.869 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:01:39,922 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 139.8 -4895.4 15323 -20218 -20218 -0.00049527 -0.00083814 0.00030478 3.2384e+05 2024-05-08 08:01:56,351 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.158878 Performance: 62.877 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:02:03,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 140.25 -4738.7 15372 -20111 -20111 -0.00038097 -0.00043812 7.6195e-05 3.2401e+05 2024-05-08 08:02:19,764 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.146372 Performance: 62.882 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:02:26,073 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 139.72 -5136.7 15313 -20450 -20450 -0.00047622 -0.00062861 0.00022858 3.2417e+05 2024-05-08 08:02:41,873 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.150762 Performance: 62.889 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:02:47,423 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 139.95 -4882 15338 -20220 -20220 -0.00060956 -0.00062861 0.00072385 3.2436e+05 2024-05-08 08:03:03,465 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.159309 Performance: 62.896 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 08:03:08,820 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 138.31 -5481.8 15159 -20641 -20641 -0.00041907 -0.00069052 0.00034288 3.2449e+05 2024-05-08 08:03:24,717 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.151164 Performance: 62.904 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 08:03:30,869 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 140.93 -5146.2 15446 -20592 -20592 -0.00052384 -0.000881 8.0957e-05 3.2465e+05 2024-05-08 08:03:46,891 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.149616 Performance: 62.911 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:03:52,855 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 140.37 -4813.2 15385 -20198 -20198 -0.00053336 -0.00060956 0.00040002 3.2487e+05 2024-05-08 08:04:08,077 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.153582 Performance: 62.919 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:04:17,938 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 140.07 -4948.3 15352 -20300 -20300 -0.00085719 -0.00083814 -0.00051431 3.2505e+05 2024-05-08 08:04:32,821 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.153343 Performance: 62.922 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:04:55,376 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 138.12 -5245.9 15138 -20384 -20384 -0.00060956 -0.00060956 -7.6195e-05 3.2523e+05 2024-05-08 08:05:11,242 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.158858 Performance: 62.908 ns/day 0.382 hours/ns 3.641 steps/s 2024-05-08 08:05:17,553 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 140.32 -4680.3 15379 -20059 -20059 -0.00083814 -0.0007048 -0.00056194 3.2546e+05 2024-05-08 08:05:33,757 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.160214 Performance: 62.915 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:05:38,997 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 141.95 -4836 15558 -20394 -20394 -0.00046669 -0.00068575 -0.00030478 3.2559e+05 2024-05-08 08:05:55,104 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.164154 Performance: 62.922 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:05:59,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 140.28 -4874.8 15374 -20249 -20249 -0.00053336 -0.00041907 -0.00072385 3.2573e+05 2024-05-08 08:06:18,880 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.154781 Performance: 62.927 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:06:24,611 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 138.69 -5201.8 15200 -20402 -20402 -0.00040002 -0.00076195 -0.00076195 3.2585e+05 2024-05-08 08:06:40,660 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.152535 Performance: 62.934 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:06:46,878 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 140 -4806.4 15344 -20151 -20151 -0.00062861 -0.00072385 -0.00028573 3.2608e+05 2024-05-08 08:07:02,928 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.151986 Performance: 62.941 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:07:11,859 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 138.32 -4855.2 15160 -20015 -20015 -0.00099053 -0.00040002 -0.00038097 3.2626e+05 2024-05-08 08:07:27,981 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.151246 Performance: 62.944 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:07:35,650 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 141.09 -4921.7 15464 -20386 -20386 -0.00060956 -0.00045717 -0.00019049 3.2641e+05 2024-05-08 08:07:50,502 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.144057 Performance: 62.950 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:08:04,032 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 139.64 -5071.6 15305 -20377 -20377 -0.00063813 -0.00060956 -0.00021906 3.2658e+05 2024-05-08 08:08:20,093 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.149805 Performance: 62.947 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:08:37,234 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 139.04 -5139 15239 -20378 -20378 -0.00087624 -0.00053336 0.00038097 3.2673e+05 2024-05-08 08:08:53,065 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.149049 Performance: 62.940 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:09:10,845 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 139.83 -5203.9 15325 -20529 -20529 -0.00057622 -0.00081909 0.00030478 3.2687e+05 2024-05-08 08:09:26,742 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.149357 Performance: 62.932 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:09:31,745 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 139.12 -5171 15248 -20419 -20419 -0.0007048 -0.00060956 -0.00041907 3.2707e+05 2024-05-08 08:09:47,662 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.135962 Performance: 62.941 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:10:02,771 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 139.91 -5137.5 15334 -20472 -20472 -0.00057146 0.00057146 0.00062861 3.2726e+05 2024-05-08 08:10:18,811 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.143338 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:10:23,763 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 139.99 -5131.1 15343 -20474 -20474 -0.00068575 -0.00073337 -0.00034288 3.2742e+05 2024-05-08 08:10:40,156 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.153781 Performance: 62.944 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:10:46,520 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 139.53 -4971 15292 -20264 -20264 -0.00043812 -0.00060956 -7.6195e-05 3.2762e+05 2024-05-08 08:11:02,736 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.157638 Performance: 62.950 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:11:08,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 141.19 -5001.6 15474 -20476 -20476 -0.00060956 -0.00041907 0.00019049 3.2783e+05 2024-05-08 08:11:24,699 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.160475 Performance: 62.957 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:11:31,054 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 138.95 -4907.3 15229 -20136 -20136 -0.00049527 -0.00026668 7.6195e-05 3.2807e+05 2024-05-08 08:11:47,168 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.152306 Performance: 62.963 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:11:56,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 139.06 -4704.6 15241 -19945 -19945 -0.00085719 -0.00080005 0.00040955 3.2824e+05 2024-05-08 08:12:12,303 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.148957 Performance: 62.966 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:12:18,486 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 140.47 -4829.7 15396 -20226 -20226 -0.00053336 -0.00038097 0.00047622 3.2835e+05 2024-05-08 08:12:35,539 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.146536 Performance: 62.971 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:12:51,508 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 141.7 -4689.6 15530 -20220 -20220 -0.00030478 -0.00026668 0.00041907 3.285e+05 2024-05-08 08:13:06,472 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.141040 Performance: 62.967 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:13:38,271 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 137.6 -5160.5 15081 -20241 -20241 -0.00091434 -0.0010667 0.0007048 3.2868e+05 2024-05-08 08:13:52,692 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.136459 Performance: 62.943 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:14:15,405 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 141.77 -4578.5 15538 -20117 -20117 -0.00047622 -0.00087624 0.00072385 3.2883e+05 2024-05-08 08:14:31,471 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.157265 Performance: 62.929 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:14:37,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 138.29 -5180.5 15157 -20337 -20337 -0.00024763 -0.00087624 0.00083814 3.2902e+05 2024-05-08 08:14:53,320 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.153869 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:15:04,081 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 141.25 -5047 15481 -20528 -20528 -0.00064766 -0.00057146 0.00053336 3.2922e+05 2024-05-08 08:15:19,971 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.160681 Performance: 62.937 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:15:25,804 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 139.57 -4875.5 15297 -20172 -20172 -0.0006667 -0.00030478 0.00040002 3.2941e+05 2024-05-08 08:15:41,807 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.168957 Performance: 62.944 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:15:47,976 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 138.55 -5254.6 15185 -20439 -20439 -0.00060956 -0.0004286 0.00068575 3.2953e+05 2024-05-08 08:16:03,864 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.159817 Performance: 62.951 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:16:08,620 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 142.06 -4887.1 15570 -20457 -20457 -0.00065718 -0.00093339 0.00063813 3.2971e+05 2024-05-08 08:16:25,846 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.162681 Performance: 62.958 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:16:32,606 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 139.72 -4899.2 15314 -20213 -20213 -0.00080005 -0.00077147 0.00053336 3.2993e+05 2024-05-08 08:16:48,398 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.164071 Performance: 62.964 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:16:58,982 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 139.51 -5053.4 15290 -20343 -20343 -0.00092386 -0.00095243 7.6195e-05 3.3004e+05 2024-05-08 08:17:14,269 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.158530 Performance: 62.966 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:17:20,121 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 140.42 -4754.6 15390 -20144 -20144 -0.00068099 -0.00090481 0.00047622 3.3025e+05 2024-05-08 08:17:35,530 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.152053 Performance: 62.974 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:17:50,862 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 143.5 -4278 15727 -20005 -20005 -0.00038097 -0.00032383 0.00016191 3.3044e+05 2024-05-08 08:18:06,138 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.174132 Performance: 62.970 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:18:24,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 137.53 -4864.1 15074 -19938 -19938 -0.00040955 -0.00091434 -0.00049527 3.3063e+05 2024-05-08 08:18:40,601 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.160998 Performance: 62.961 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:18:45,871 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 140.08 -4696.7 15353 -20049 -20049 -0.00053336 -0.00091434 -3.8097e-05 3.3075e+05 2024-05-08 08:19:02,220 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.152791 Performance: 62.968 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:19:08,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 140.22 -4711.9 15368 -20080 -20080 -0.00060956 -0.00072385 0.00053336 3.309e+05 2024-05-08 08:19:24,818 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.150001 Performance: 62.974 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:19:32,626 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 139.66 -4808.8 15307 -20116 -20116 -0.00041907 -0.00038097 0.00041907 3.3107e+05 2024-05-08 08:19:48,673 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.154895 Performance: 62.979 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:19:53,789 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 138.9 -4914.2 15223 -20137 -20137 -0.00064766 -0.00049527 0.00053336 3.3129e+05 2024-05-08 08:20:09,686 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.145571 Performance: 62.987 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:20:15,881 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 140.33 -5032.5 15380 -20413 -20413 -0.0007048 -0.00068575 0.00091434 3.3142e+05 2024-05-08 08:20:32,134 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.151388 Performance: 62.993 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:20:37,103 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 142.03 -4568.8 15566 -20135 -20135 -0.00057146 -0.00062861 0.00043812 3.3163e+05 2024-05-08 08:20:53,431 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.148835 Performance: 63.000 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 08:21:00,220 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 139.48 -4853.8 15287 -20141 -20141 -0.00049527 -0.00048574 0.00041907 3.318e+05 2024-05-08 08:21:16,369 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.150051 Performance: 63.006 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 08:21:21,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 139.79 -4876.9 15321 -20198 -20198 -0.00069052 -0.00064766 0.00051431 3.3193e+05 2024-05-08 08:21:37,929 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.155187 Performance: 63.013 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:21:44,369 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 139.84 -4767.1 15327 -20094 -20094 -0.00047622 -0.0006667 0.00056194 3.3212e+05 2024-05-08 08:21:59,836 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.139198 Performance: 63.020 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:22:11,440 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 140.63 -4716.1 15413 -20129 -20129 -0.00047622 -0.00072385 0.00026668 3.323e+05 2024-05-08 08:22:27,646 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.138453 Performance: 63.020 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:22:37,651 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 140.36 -4648.5 15384 -20032 -20032 -0.00053336 -0.00076195 0.00049527 3.3248e+05 2024-05-08 08:22:53,220 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.159091 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:23:03,623 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 140.45 -4828.6 15393 -20222 -20222 -0.00072385 -0.00064766 -0.00032383 3.326e+05 2024-05-08 08:23:19,747 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.158105 Performance: 63.023 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:23:25,503 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 139.85 -4426.4 15328 -19754 -19754 -0.00085719 -0.00083814 0.00060956 3.3279e+05 2024-05-08 08:23:41,783 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.163219 Performance: 63.030 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:23:47,084 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 138 -4893.4 15124 -20018 -20018 -0.00045717 -0.00069528 0.00026668 3.3293e+05 2024-05-08 08:24:03,133 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.161806 Performance: 63.037 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:24:08,902 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 140.03 -4566.9 15347 -19914 -19914 -0.00049527 -0.00053336 0.00034288 3.3311e+05 2024-05-08 08:24:25,395 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.159636 Performance: 63.044 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:24:31,086 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 141.05 -4616.6 15459 -20076 -20076 -0.00038097 -0.00055241 0.00054289 3.333e+05 2024-05-08 08:24:47,390 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.159902 Performance: 63.050 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:24:54,782 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 140.85 -4590.6 15437 -20028 -20028 -0.00072385 -0.00057146 -7.6195e-05 3.3342e+05 2024-05-08 08:25:10,895 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.158608 Performance: 63.055 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:25:16,526 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 138.23 -4920.8 15150 -20071 -20071 -0.00038097 -0.0005667 0.00045717 3.3358e+05 2024-05-08 08:25:32,969 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.161355 Performance: 63.062 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:25:39,273 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 141.78 -4497.7 15539 -20037 -20037 -0.00087624 -0.00029049 4.286e-05 3.3375e+05 2024-05-08 08:25:55,096 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.156900 Performance: 63.068 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:26:01,099 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 140.75 -4964.5 15426 -20391 -20391 -0.00041907 -0.00055241 -0.00026668 3.3386e+05 2024-05-08 08:26:17,169 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.156583 Performance: 63.075 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 08:26:35,842 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 140.17 -4835.3 15363 -20198 -20198 -0.00091434 -0.00057146 -0.00060956 3.3404e+05 2024-05-08 08:26:51,199 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.157727 Performance: 63.067 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:27:07,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 143.18 -4557.2 15693 -20250 -20250 -0.00057146 -0.00057146 -0.00072385 3.3421e+05 2024-05-08 08:27:23,311 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.160477 Performance: 63.061 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:27:31,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 139.89 -4714.2 15332 -20046 -20046 -0.00036193 -0.00064766 0.00076195 3.344e+05 2024-05-08 08:27:49,230 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.146242 Performance: 63.063 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:27:56,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 139.37 -4901.4 15275 -20177 -20177 -0.00076195 -0.00076195 0.00043812 3.3459e+05 2024-05-08 08:28:12,565 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.142727 Performance: 63.068 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:28:23,650 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 142.3 -4524.2 15596 -20120 -20120 -0.00064766 -0.00037145 9.5243e-05 3.3477e+05 2024-05-08 08:28:40,196 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.156813 Performance: 63.067 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:28:45,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 143.41 -4653.9 15718 -20372 -20372 -0.00055241 -0.00064766 -0.00041907 3.3492e+05 2024-05-08 08:29:01,993 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.153532 Performance: 63.074 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:29:07,552 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 141.32 -4659.6 15489 -20148 -20148 -0.00038097 -0.00043812 0.00019049 3.3513e+05 2024-05-08 08:29:23,563 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.155823 Performance: 63.082 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:29:28,794 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 138.69 -4766.8 15200 -19967 -19967 -0.0007429 -0.00099053 0.00017144 3.3528e+05 2024-05-08 08:29:44,927 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.167694 Performance: 63.089 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:29:49,107 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 139.54 -4787.8 15294 -20082 -20082 -0.00063813 -0.00057146 -0.00034288 3.3545e+05 2024-05-08 08:30:06,791 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.172952 Performance: 63.096 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:30:13,911 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 138.91 -4904.1 15225 -20129 -20129 -0.00010477 -0.00091434 7.6195e-05 3.3561e+05 2024-05-08 08:30:29,552 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.161639 Performance: 63.102 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:30:33,575 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 140.21 -4737.8 15367 -20105 -20105 -0.00080005 -0.00038097 0.00044288 3.3579e+05 2024-05-08 08:30:50,795 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.166387 Performance: 63.109 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:30:59,000 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 141.4 -4715.7 15498 -20213 -20213 -0.00080481 -0.00062861 0.00016191 3.3593e+05 2024-05-08 08:31:13,558 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.156319 Performance: 63.115 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:31:36,791 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 138.37 -4683.4 15165 -19848 -19848 -0.00060956 -0.00080005 -0.00040955 3.3613e+05 2024-05-08 08:31:52,020 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.152878 Performance: 63.101 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:32:19,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 138.86 -4891.9 15219 -20111 -20111 -0.00075242 -0.00047622 -0.00049527 3.3625e+05 2024-05-08 08:32:34,264 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.162223 Performance: 63.083 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:32:44,889 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 139.88 -4778 15331 -20109 -20109 -0.0010191 -0.000781 -0.00080957 3.3644e+05 2024-05-08 08:33:01,018 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.169534 Performance: 63.084 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:33:07,375 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 140.24 -4876.9 15370 -20247 -20247 -0.00045717 -0.00059051 -0.00044288 3.3657e+05 2024-05-08 08:33:23,320 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.170495 Performance: 63.090 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:33:28,564 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 140.08 -4857.5 15353 -20210 -20210 -0.00038574 -0.0007048 -0.00059051 3.3678e+05 2024-05-08 08:33:45,527 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.164770 Performance: 63.096 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:33:52,735 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 138.9 -5064.9 15223 -20288 -20288 -0.00055241 -0.00049527 -0.00051431 3.3697e+05 2024-05-08 08:34:09,165 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.172306 Performance: 63.101 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:34:16,635 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 141.76 -4600.1 15537 -20137 -20137 -0.00091434 -0.00057146 -0.00022858 3.3713e+05 2024-05-08 08:34:32,807 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.161060 Performance: 63.105 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:34:38,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 138.76 -4936.3 15208 -20144 -20144 -0.00036193 -0.00040002 -0.00028573 3.3732e+05 2024-05-08 08:34:54,545 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.162717 Performance: 63.112 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:35:01,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 139.13 -4963.3 15249 -20212 -20212 -0.00055241 -0.00053336 -0.0003143 3.3751e+05 2024-05-08 08:35:16,825 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.170529 Performance: 63.119 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:35:22,592 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 138.84 -5024.2 15217 -20241 -20241 -0.00087624 -0.00068575 -0.00043812 3.3768e+05 2024-05-08 08:35:37,862 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.147289 Performance: 63.126 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:35:42,941 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 141.6 -4778.1 15519 -20297 -20297 -0.00045717 -0.00087624 -0.00038097 3.3787e+05 2024-05-08 08:35:59,002 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.156951 Performance: 63.134 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:36:17,441 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 140.14 -4806.3 15359 -20165 -20165 -0.00030478 -0.00055241 -0.00034288 3.3805e+05 2024-05-08 08:36:33,178 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.159326 Performance: 63.126 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:36:54,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 138.78 -5053.1 15211 -20264 -20264 -0.00083814 -0.00043812 -0.00053336 3.3823e+05 2024-05-08 08:37:11,385 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.157204 Performance: 63.112 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:37:17,552 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 141.34 -4827.2 15491 -20318 -20318 -0.0003905 -0.00047622 7.6195e-05 3.3836e+05 2024-05-08 08:37:33,752 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.163337 Performance: 63.119 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:37:40,147 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 140.71 -4523.2 15422 -19945 -19945 -0.00026668 -0.00041907 -0.00064766 3.386e+05 2024-05-08 08:37:57,873 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.160644 Performance: 63.123 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:38:04,870 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 141.37 -4620.8 15494 -20115 -20115 -0.00056194 -0.00030478 0.00040002 3.3875e+05 2024-05-08 08:38:21,032 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.151889 Performance: 63.128 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:38:26,839 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 138.42 -5229.1 15171 -20400 -20400 -0.00068575 -0.00034288 0.00028573 3.3886e+05 2024-05-08 08:38:41,397 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.143797 Performance: 63.136 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:38:48,130 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 142.41 -4597.7 15608 -20206 -20206 -0.00060003 -0.00076195 -0.00047622 3.3908e+05 2024-05-08 08:39:03,368 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.156941 Performance: 63.143 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:39:10,297 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 140.07 -5092.6 15352 -20445 -20445 -0.00064766 -0.00059051 -0.00013334 3.3924e+05 2024-05-08 08:39:26,081 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.165524 Performance: 63.149 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:39:33,815 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 139.52 -4871.4 15292 -20163 -20163 -0.00058099 -0.00087624 0.00049527 3.3945e+05 2024-05-08 08:39:50,014 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.166480 Performance: 63.153 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:39:55,534 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 139.8 -4836.5 15322 -20158 -20158 -0.00083814 -0.00036193 0.00038097 3.396e+05 2024-05-08 08:40:11,105 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.159380 Performance: 63.160 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:40:30,774 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 137.77 -5242 15100 -20342 -20342 -0.00068575 -0.0004286 0.00034288 3.3981e+05 2024-05-08 08:40:45,889 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.158259 Performance: 63.151 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:41:07,266 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 139.49 -4873.5 15289 -20162 -20162 -0.00075242 -0.00040955 0.00040002 3.3995e+05 2024-05-08 08:41:22,958 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.157805 Performance: 63.140 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:41:28,505 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 139.48 -5000.2 15287 -20287 -20287 -0.0007048 -0.00053336 0.00020954 3.4009e+05 2024-05-08 08:41:44,363 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.171093 Performance: 63.147 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:41:51,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 138.48 -4878.1 15177 -20056 -20056 -0.00076195 -0.00032383 -0.00045717 3.4029e+05 2024-05-08 08:42:06,795 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.164809 Performance: 63.153 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:42:13,980 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 140.98 -4488.8 15452 -19941 -19941 -0.00076195 -0.00038097 0.00017144 3.4048e+05 2024-05-08 08:42:29,597 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.168359 Performance: 63.158 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:42:35,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 137.24 -4900.7 15042 -19942 -19942 -0.00043812 -0.00068575 0.00041907 3.4066e+05 2024-05-08 08:42:51,292 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.169162 Performance: 63.165 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:42:57,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 138.77 -4884.7 15209 -20094 -20094 -0.000781 -0.00041907 0.00076195 3.4086e+05 2024-05-08 08:43:12,776 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.171186 Performance: 63.172 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:43:19,212 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 140.99 -4688.8 15452 -20141 -20141 -0.00080005 -0.00089529 0.00053336 3.4101e+05 2024-05-08 08:43:34,731 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.167573 Performance: 63.179 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:43:40,067 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 140.82 -4918.5 15434 -20352 -20352 -0.00060956 -0.00087624 -0.00027621 3.4119e+05 2024-05-08 08:43:56,200 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.185845 Performance: 63.186 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:44:02,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 140.07 -4893.2 15351 -20245 -20245 -0.00065242 -0.00041907 -0.00057146 3.4141e+05 2024-05-08 08:44:18,035 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.167793 Performance: 63.193 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:44:23,617 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 138.76 -5256.6 15208 -20465 -20465 -0.00030478 -0.00040002 0.00055717 3.4158e+05 2024-05-08 08:44:38,950 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.164277 Performance: 63.201 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:44:55,254 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 142.47 -4719.9 15615 -20335 -20335 -0.00076195 -0.00030478 -0.00018096 3.4175e+05 2024-05-08 08:45:10,807 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.161290 Performance: 63.195 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:45:27,589 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 138.44 -5257.9 15173 -20431 -20431 -0.00038097 -0.00060956 0.0003905 3.4192e+05 2024-05-08 08:45:43,401 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.156020 Performance: 63.189 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:45:48,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 140.37 -4765.1 15385 -20150 -20150 -0.00060956 -0.00040002 -0.00028573 3.4211e+05 2024-05-08 08:46:04,471 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.153070 Performance: 63.196 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:46:10,623 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 140.6 -4662.8 15410 -20073 -20073 -0.00083338 -0.00049527 0.00083814 3.4226e+05 2024-05-08 08:46:26,299 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.147488 Performance: 63.203 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:46:35,351 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 142.42 -4762.8 15610 -20373 -20373 -0.00060956 -0.00072385 0.00026668 3.4246e+05 2024-05-08 08:46:50,657 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.169741 Performance: 63.207 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:46:55,718 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 140.18 -4923.6 15363 -20287 -20287 -0.00091434 -0.000781 -0.00076195 3.4269e+05 2024-05-08 08:47:10,985 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.158991 Performance: 63.215 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:47:16,208 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 139.78 -4946.4 15320 -20267 -20267 -0.0007048 -0.0004286 7.6195e-05 3.429e+05 2024-05-08 08:47:31,738 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.159464 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:47:39,085 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 140.27 -5085.1 15374 -20459 -20459 -0.00053336 -0.00089529 -0.00076195 3.4305e+05 2024-05-08 08:47:54,763 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.162111 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:48:01,334 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 140.19 -4940.3 15365 -20305 -20305 -0.00045717 -0.00053336 -0.00048574 3.4325e+05 2024-05-08 08:48:17,627 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.178777 Performance: 63.234 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:48:24,017 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 140.37 -4952.2 15384 -20337 -20337 -0.00091434 -0.0004286 -0.00043812 3.4341e+05 2024-05-08 08:48:39,286 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.163128 Performance: 63.241 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 08:48:57,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 139.17 -4924.6 15253 -20178 -20178 -0.00019049 -0.00057146 0.00064766 3.4357e+05 2024-05-08 08:49:14,720 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.147981 Performance: 63.231 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:49:33,596 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 139.37 -4677.9 15275 -19953 -19953 -0.00068575 -0.00053336 0.00058099 3.438e+05 2024-05-08 08:49:48,670 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.159203 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:49:57,083 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 138.45 -4443.6 15175 -19618 -19618 -0.00060956 -0.00026668 0.00049527 3.4397e+05 2024-05-08 08:50:12,061 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.158122 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:50:19,198 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 139.02 -4869.9 15237 -20107 -20107 -0.00068575 -0.0007048 0.00038097 3.441e+05 2024-05-08 08:50:34,848 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.168176 Performance: 63.233 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:50:40,549 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 141.18 -4572.6 15474 -20047 -20047 -0.00060956 -0.00062861 0.00020954 3.4431e+05 2024-05-08 08:50:55,826 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.164098 Performance: 63.241 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 08:51:01,345 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 140.24 -5099.5 15370 -20470 -20470 -0.00082147 -0.00053336 0.00020001 3.4447e+05 2024-05-08 08:51:16,230 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.169272 Performance: 63.249 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:51:21,834 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 140.48 -4924.4 15397 -20321 -20321 -0.00030478 -0.00082862 0.00029525 3.4461e+05 2024-05-08 08:51:37,485 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.168693 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:51:44,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 141.58 -4956.1 15517 -20474 -20474 -0.00087624 -0.00065718 0.00079528 3.4481e+05 2024-05-08 08:51:58,700 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.142893 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:52:04,496 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 141.74 -4377.3 15535 -19913 -19913 -0.00076195 -0.00076195 3.8097e-05 3.4501e+05 2024-05-08 08:52:20,513 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.150153 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:52:27,099 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 138.56 -4941.7 15186 -20128 -20128 -0.00053336 -0.00099053 0.00059051 3.4515e+05 2024-05-08 08:52:42,960 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.151988 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:52:49,214 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 140.4 -4643.9 15388 -20032 -20032 -0.00038097 -0.00051431 0.00064766 3.4534e+05 2024-05-08 08:53:05,087 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.149794 Performance: 63.282 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:53:24,350 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 139.89 -4745.1 15332 -20077 -20077 -0.00064766 -0.00060956 0.00051431 3.4552e+05 2024-05-08 08:53:39,962 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.172276 Performance: 63.273 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:53:57,838 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 139.82 -4942.4 15325 -20267 -20267 -0.00083814 -0.00049527 0.00053336 3.4566e+05 2024-05-08 08:54:14,015 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.157889 Performance: 63.265 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:54:28,822 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 138.54 -4991.1 15184 -20175 -20175 -0.00057146 -0.00060956 0.00041907 3.4591e+05 2024-05-08 08:54:44,768 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.171179 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:54:56,524 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 139.65 -5259.7 15306 -20565 -20565 -0.00093339 -0.00049527 -0.00028573 3.4604e+05 2024-05-08 08:55:12,074 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.161232 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:55:20,568 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 140.19 -5210.3 15365 -20576 -20576 -0.00038097 -0.00040002 0.00036193 3.4624e+05 2024-05-08 08:55:36,577 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.162518 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:55:41,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 138.17 -5319.8 15144 -20464 -20464 -0.00097148 -0.00091434 0.00022858 3.464e+05 2024-05-08 08:55:57,139 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.162693 Performance: 63.273 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:56:02,038 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 139.65 -5103 15306 -20409 -20409 -0.00038097 -0.00034288 0.00018096 3.4661e+05 2024-05-08 08:56:17,585 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.151892 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:56:22,674 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 140.35 -5103 15383 -20486 -20486 -0.00026668 -0.00034288 0.00053336 3.4683e+05 2024-05-08 08:56:38,714 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.161171 Performance: 63.288 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:56:55,167 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 140.6 -5039.9 15410 -20450 -20450 -0.00056194 -0.000781 0.00058099 3.4705e+05 2024-05-08 08:57:11,401 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.165619 Performance: 63.282 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:57:17,616 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 140.8 -4960.7 15432 -20393 -20393 -0.00080005 -0.00064766 0.00041907 3.4728e+05 2024-05-08 08:57:34,509 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.169437 Performance: 63.287 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:57:40,411 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 139.77 -5339.9 15319 -20659 -20659 -0.00087624 -0.00033335 -0.00015239 3.4742e+05 2024-05-08 08:57:56,216 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.192961 Performance: 63.293 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:58:01,587 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 139.95 -5505.3 15339 -20844 -20844 -0.00072385 -0.00061908 -0.00055241 3.4758e+05 2024-05-08 08:58:18,098 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.164019 Performance: 63.300 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:58:24,093 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 138.18 -5509.2 15145 -20654 -20654 -0.00045717 -0.00095243 0.00045717 3.4784e+05 2024-05-08 08:58:39,998 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.164885 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 08:58:55,091 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 138.75 -5281.9 15207 -20489 -20489 -0.00076195 -0.00030478 0.00057146 3.4806e+05 2024-05-08 08:59:11,123 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.147240 Performance: 63.302 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:59:27,028 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 139.26 -5304.4 15264 -20568 -20568 -0.00095243 -0.00044764 0.00086672 3.4819e+05 2024-05-08 08:59:42,582 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.166007 Performance: 63.297 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:59:53,977 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 141.04 -5181.2 15458 -20639 -20639 -0.00091434 -0.00051431 0.00022858 3.4841e+05 2024-05-08 09:00:09,548 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.157732 Performance: 63.297 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:00:21,143 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 141.47 -5156 15506 -20662 -20662 -0.00036193 -0.00091434 0 3.486e+05 2024-05-08 09:00:35,926 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.158051 Performance: 63.298 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:00:49,721 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 140.82 -5065.8 15434 -20500 -20500 -0.00060956 -0.00015239 -0.00015239 3.4875e+05 2024-05-08 09:01:04,576 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.142240 Performance: 63.297 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:01:12,283 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 142.24 -4921.6 15590 -20511 -20511 -0.00053336 -0.00068575 -9.5243e-06 3.4896e+05 2024-05-08 09:01:28,430 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.159634 Performance: 63.301 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:01:40,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 138.6 -5760.5 15190 -20951 -20951 -0.00049527 -0.00049527 0.00056194 3.491e+05 2024-05-08 09:01:55,363 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.155281 Performance: 63.301 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:02:03,019 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 139.34 -5733.8 15272 -21006 -21006 -0.000781 -0.00057146 0.00057146 3.4928e+05 2024-05-08 09:02:18,846 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.157180 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:02:25,222 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 140.15 -5178.2 15361 -20539 -20539 -0.00046669 -0.00064766 -0.00047622 3.4951e+05 2024-05-08 09:02:41,152 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.155840 Performance: 63.312 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:03:20,212 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 138.67 -5357.9 15199 -20557 -20557 -0.00053336 -0.00057146 0.00059051 3.4969e+05 2024-05-08 09:03:35,435 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.154887 Performance: 63.280 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:03:41,990 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 141.18 -4805.9 15473 -20279 -20279 -0.00038097 -0.00072385 0.00038097 3.4992e+05 2024-05-08 09:03:57,614 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.161428 Performance: 63.286 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:04:04,761 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 141.22 -4816.9 15478 -20295 -20295 -0.00045717 -0.0007429 0.00038097 3.5008e+05 2024-05-08 09:04:20,076 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.163315 Performance: 63.292 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:04:36,001 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 140.18 -5034.1 15364 -20398 -20398 -0.00038097 -0.00036193 -0.00019049 3.5023e+05 2024-05-08 09:04:51,761 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.155409 Performance: 63.286 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:05:08,512 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 139.27 -5380.3 15264 -20645 -20645 -0.00050479 -0.00051431 0.00068575 3.504e+05 2024-05-08 09:05:23,622 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.134956 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:05:49,705 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 139.18 -5420.3 15254 -20674 -20674 -0.00038097 -0.00030478 0.00041907 3.506e+05 2024-05-08 09:06:05,448 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.156331 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 09:06:17,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 138.44 -5370.8 15173 -20543 -20543 -0.00034288 -0.0006667 0.00011429 3.508e+05 2024-05-08 09:06:33,155 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.157131 Performance: 63.263 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 09:06:51,745 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 139.99 -5188.8 15343 -20532 -20532 -0.00060956 -0.00093339 0.00049527 3.5098e+05 2024-05-08 09:07:10,649 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.157438 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 09:07:18,166 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 139.33 -5104.9 15271 -20376 -20376 -0.000781 -0.00024763 -0.00026668 3.512e+05 2024-05-08 09:07:33,953 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.157110 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 09:07:39,350 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 139.59 -5229.9 15299 -20529 -20529 -0.00083814 -0.00034288 -0.00032383 3.5133e+05 2024-05-08 09:07:55,318 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.155341 Performance: 63.263 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 09:08:00,460 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 142.37 -4708.5 15604 -20312 -20312 -0.00041907 -0.0007048 0.00040955 3.515e+05 2024-05-08 09:08:16,316 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.149338 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 09:08:23,744 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 139.62 -4726.9 15302 -20029 -20029 -0.00076195 -0.00040002 0.00036193 3.5167e+05 2024-05-08 09:08:39,094 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.147286 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:08:46,223 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 141.73 -4677.6 15533 -20211 -20211 -0.00064766 -0.00060956 0.00015239 3.5186e+05 2024-05-08 09:09:02,180 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.151252 Performance: 63.281 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:09:08,325 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 139.91 -4858.8 15334 -20193 -20193 -0.00053336 -0.00058099 0.0004286 3.52e+05 2024-05-08 09:09:23,862 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.149399 Performance: 63.287 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 09:09:32,158 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 141.15 -4784.7 15470 -20255 -20255 -0.00086672 -0.00065242 0.0006667 3.522e+05 2024-05-08 09:09:48,073 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.135363 Performance: 63.291 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:09:56,438 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 142.05 -4501.8 15568 -20070 -20070 -0.00096196 -0.00038574 0.00049527 3.5236e+05 2024-05-08 09:10:12,541 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.156192 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:10:16,896 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 142.42 -4747.2 15609 -20356 -20356 -0.00076195 -0.0004286 -3.8097e-05 3.5251e+05 2024-05-08 09:10:33,859 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.139892 Performance: 63.302 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:10:41,664 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 138.53 -5149.1 15183 -20332 -20332 -0.00028573 -0.00051431 0.00047622 3.5269e+05 2024-05-08 09:10:57,443 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.154193 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:11:03,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 138.5 -4961.7 15180 -20141 -20141 -0.00028573 -0.0007048 0.00032383 3.5292e+05 2024-05-08 09:11:19,463 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.146851 Performance: 63.312 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:11:35,601 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 138.96 -4857.5 15231 -20088 -20088 -0.00053336 -0.00068575 0.00015239 3.5312e+05 2024-05-08 09:11:51,027 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.164142 Performance: 63.307 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:12:03,909 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 139.05 -5292 15240 -20532 -20532 -0.00092386 -0.00063813 -0.00061908 3.5326e+05 2024-05-08 09:12:19,430 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.163630 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:12:32,405 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 142.01 -4747.5 15565 -20312 -20312 -0.00081909 -0.00076195 -0.00040002 3.5343e+05 2024-05-08 09:12:48,674 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.147269 Performance: 63.303 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:13:01,586 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 139.27 -5082.8 15264 -20347 -20347 -0.00057146 -0.00095243 0.00040002 3.5362e+05 2024-05-08 09:13:17,143 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.157223 Performance: 63.302 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:13:25,669 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 138.72 -5145.9 15204 -20350 -20350 -0.00044764 -0.00049527 -0.00034288 3.5375e+05 2024-05-08 09:13:43,438 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.166031 Performance: 63.303 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 09:13:51,905 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 138.72 -4695.8 15204 -19900 -19900 -0.00068575 -0.00083814 0.00045717 3.5395e+05 2024-05-08 09:14:07,193 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.162531 Performance: 63.307 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:14:13,078 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 140.75 -4570.2 15427 -19997 -19997 -0.000781 -0.000781 0.00062861 3.5413e+05 2024-05-08 09:14:27,902 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.154993 Performance: 63.315 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:14:33,688 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 142.66 -4372.1 15636 -20008 -20008 -0.00057146 -0.00099053 0.00041907 3.5433e+05 2024-05-08 09:14:49,380 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.156122 Performance: 63.322 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 09:14:56,305 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 140.16 -4599.8 15361 -19961 -19961 -0.00087624 -0.0004286 0.00026668 3.5451e+05 2024-05-08 09:15:10,952 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.154744 Performance: 63.329 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 09:15:16,469 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 139.55 -4568.1 15295 -19863 -19863 -0.00053336 -0.00085243 7.6195e-05 3.5467e+05 2024-05-08 09:15:32,502 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.156689 Performance: 63.336 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 09:15:38,749 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 140.42 -4586.6 15390 -19977 -19977 -0.00068575 -0.00064766 0.00087624 3.5481e+05 2024-05-08 09:15:54,383 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.143847 Performance: 63.342 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:16:01,247 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 141.99 -4311.4 15563 -19874 -19874 -0.00080957 -0.00091434 0.0007429 3.5502e+05 2024-05-08 09:16:16,899 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.148027 Performance: 63.347 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:16:22,186 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 139.54 -4877.6 15294 -20171 -20171 -0.00077147 -0.00025716 0.00091434 3.5515e+05 2024-05-08 09:16:37,847 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.144414 Performance: 63.355 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:16:43,298 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 139.28 -4879.6 15265 -20145 -20145 -0.00040002 -0.00080005 0.00053336 3.5538e+05 2024-05-08 09:16:59,370 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.147893 Performance: 63.362 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:17:05,979 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 139.59 -5005.6 15300 -20305 -20305 -0.00047622 -0.00060956 0.00038097 3.5552e+05 2024-05-08 09:17:21,833 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.150795 Performance: 63.367 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:17:34,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 137.48 -4999.2 15068 -20067 -20067 -0.000781 -0.00081909 -7.6195e-05 3.5576e+05 2024-05-08 09:17:51,318 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.155294 Performance: 63.365 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:18:09,690 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 141.22 -4655.5 15478 -20133 -20133 -0.00056194 -0.00068575 -0.00032383 3.5595e+05 2024-05-08 09:18:25,380 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.158409 Performance: 63.357 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:18:34,188 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 140.56 -4595.7 15406 -20002 -20002 -0.0010334 -0.00077147 0.00044764 3.5612e+05 2024-05-08 09:18:53,340 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.161173 Performance: 63.356 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:19:05,723 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 140.19 -5047.7 15365 -20412 -20412 -0.00068575 -0.0003905 0.00095243 3.5624e+05 2024-05-08 09:19:21,617 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.159304 Performance: 63.355 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:19:32,065 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 139.49 -4891.3 15289 -20180 -20180 -0.00087624 -0.00060956 0.00087624 3.5648e+05 2024-05-08 09:19:47,206 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.164095 Performance: 63.357 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 09:19:52,593 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 141.49 -4336.2 15508 -19844 -19844 -0.00043812 -0.00080005 0.00049527 3.5667e+05 2024-05-08 09:20:08,717 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.157640 Performance: 63.363 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:20:15,418 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 139.63 -4651.4 15303 -19955 -19955 -0.00057146 -0.00055717 0.00076195 3.568e+05 2024-05-08 09:20:31,385 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.163670 Performance: 63.369 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:20:48,697 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 138.67 -4611.7 15198 -19810 -19810 -0.00072385 -0.00047622 0.00038097 3.5697e+05 2024-05-08 09:21:03,098 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.161584 Performance: 63.364 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:21:07,862 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 141.99 -4240.2 15562 -19802 -19802 -0.00045717 -0.00045717 0.0007048 3.5717e+05 2024-05-08 09:21:25,071 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.163986 Performance: 63.370 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 09:21:31,712 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 139.34 -4628.9 15272 -19901 -19901 -0.00068575 -0.00068575 0.00058099 3.5733e+05 2024-05-08 09:21:47,175 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.167484 Performance: 63.376 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:21:52,872 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 139.31 -4697.9 15269 -19967 -19967 -0.00053336 -0.00060956 0.00072385 3.5753e+05 2024-05-08 09:22:08,110 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.152463 Performance: 63.383 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:22:12,330 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 140.1 -4595.7 15355 -19951 -19951 -0.00079052 -0.00051431 0.00049527 3.5772e+05 2024-05-08 09:22:29,716 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.151739 Performance: 63.390 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:22:35,615 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 139.53 -4803.9 15293 -20097 -20097 -0.00076195 -0.00029525 0.00022858 3.5788e+05 2024-05-08 09:22:51,465 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.152265 Performance: 63.396 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:23:08,222 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 140.42 -4858.4 15390 -20249 -20249 -0.00034288 -0.00091434 0.00015239 3.5806e+05 2024-05-08 09:23:22,571 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.145041 Performance: 63.392 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:23:34,567 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 138.5 -5157.2 15180 -20337 -20337 -0.00087624 -0.00064766 0.00040002 3.5824e+05 2024-05-08 09:23:48,934 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.146391 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:24:05,722 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 137.99 -4975.8 15124 -20100 -20100 -0.00087624 -0.00043812 0.00026668 3.5843e+05 2024-05-08 09:24:19,770 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.142552 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:24:32,273 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 141.47 -4919.3 15505 -20424 -20424 -0.00024763 -0.00057146 0.00053813 3.5859e+05 2024-05-08 09:24:46,906 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.156491 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:24:58,010 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 141.45 -4918.6 15503 -20421 -20421 -0.00047622 -0.00030478 0.00076195 3.5883e+05 2024-05-08 09:25:13,909 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.154999 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 09:25:23,666 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 141.02 -4824.3 15456 -20280 -20280 -0.00099053 -0.00063813 0.00070956 3.5896e+05 2024-05-08 09:25:38,238 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.152368 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:25:47,240 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 139.22 -5036.6 15259 -20296 -20296 -0.0003524 -0.00064766 0.00083814 3.5914e+05 2024-05-08 09:26:01,835 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.145741 Performance: 63.397 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:26:13,693 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 141.25 -4627.1 15481 -20108 -20108 -0.0007048 -0.00028573 0.00057146 3.5938e+05 2024-05-08 09:26:29,279 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.155928 Performance: 63.397 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:26:34,237 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 138.3 -4969.2 15158 -20128 -20128 -0.00060956 -0.0007429 0.00040002 3.5953e+05 2024-05-08 09:26:50,602 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.155971 Performance: 63.403 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:26:57,682 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 143.25 -4628.7 15700 -20329 -20329 -0.00062861 -0.00033335 0.00034288 3.5966e+05 2024-05-08 09:27:12,758 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.140426 Performance: 63.409 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:27:19,678 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 139.86 -5088.6 15329 -20417 -20417 -0.00060956 -0.00068575 0.00091434 3.5981e+05 2024-05-08 09:27:34,759 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.152648 Performance: 63.415 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:27:48,899 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 140.14 -4894.5 15360 -20254 -20254 -0.00053336 -0.00052384 0.00047622 3.6004e+05 2024-05-08 09:28:03,435 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.144935 Performance: 63.414 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:28:11,106 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 139.67 -4978.4 15308 -20286 -20286 -0.00049527 -0.00091434 0.00030478 3.6022e+05 2024-05-08 09:28:25,637 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.151268 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:28:31,876 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 139.79 -5014.5 15321 -20336 -20336 -0.0006667 -0.00085719 0.00023811 3.6042e+05 2024-05-08 09:28:47,077 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.153391 Performance: 63.426 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 09:29:03,295 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 142.34 -4838.7 15601 -20439 -20439 -0.00049527 -0.00045717 -0.00011429 3.606e+05 2024-05-08 09:29:17,973 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.145034 Performance: 63.422 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:29:33,973 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 139.03 -5132.4 15238 -20371 -20371 -0.00041907 -0.00045717 0.00071433 3.6077e+05 2024-05-08 09:29:48,612 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.138910 Performance: 63.418 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:30:02,473 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 140.87 -4768.7 15439 -20208 -20208 -0.00086672 -0.00052384 0.00060956 3.6102e+05 2024-05-08 09:30:17,515 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.161831 Performance: 63.416 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:30:33,570 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 138.63 -5365.5 15194 -20559 -20559 -0.0010191 -0.00041907 0.00073337 3.6115e+05 2024-05-08 09:30:48,022 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.142056 Performance: 63.413 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:31:05,080 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 140.48 -4935.7 15397 -20333 -20333 -0.00076195 -0.00095243 0.00072385 3.6131e+05 2024-05-08 09:31:19,552 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.155051 Performance: 63.408 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 09:31:30,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 140.63 -5083.8 15413 -20497 -20497 -0.00080005 -0.00060956 0.00071433 3.615e+05 2024-05-08 09:31:44,566 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.152818 Performance: 63.410 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:31:51,644 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 139.68 -5296.5 15309 -20605 -20605 -0.00062861 -0.00038097 0.00072385 3.6169e+05 2024-05-08 09:32:06,655 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.162164 Performance: 63.416 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:32:13,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 141.24 -4540.6 15481 -20021 -20021 -0.00080005 -0.00049527 0.00068575 3.6194e+05 2024-05-08 09:32:28,464 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.166068 Performance: 63.422 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 09:32:35,761 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 140.72 -4729.9 15423 -20153 -20153 -0.00074766 -0.00022858 0.00057146 3.621e+05 2024-05-08 09:32:50,126 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.152861 Performance: 63.429 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 09:32:55,496 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 138.86 -4817.2 15219 -20036 -20036 -0.00083814 -0.00045717 0.00071433 3.6231e+05 2024-05-08 09:33:10,021 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.146680 Performance: 63.437 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 09:33:16,724 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 138.35 -5022.2 15163 -20186 -20186 -0.00060956 -0.00041907 0.00077623 3.6246e+05 2024-05-08 09:33:31,658 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.154557 Performance: 63.444 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 09:33:37,730 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 140.82 -4645.7 15434 -20079 -20079 -0.00058099 -0.00049527 0.0004286 3.627e+05 2024-05-08 09:33:52,806 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.148673 Performance: 63.451 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 09:34:00,804 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 139.76 -5047.2 15318 -20365 -20365 -0.00085719 -0.00076195 0.00049527 3.6284e+05 2024-05-08 09:34:14,968 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.156454 Performance: 63.457 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 09:34:28,562 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 141.11 -5019 15466 -20485 -20485 -0.00081909 -0.00091434 0.00036193 3.6303e+05 2024-05-08 09:34:43,274 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.155616 Performance: 63.455 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 09:34:49,808 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 139.69 -5040.7 15310 -20351 -20351 -0.00097148 -0.00068575 0.0007048 3.6321e+05 2024-05-08 09:35:06,158 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.194384 Performance: 63.461 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 09:35:12,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 141.47 -4641.8 15505 -20147 -20147 -0.00099053 -0.00040002 0.00034288 3.6344e+05 2024-05-08 09:35:28,601 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.157902 Performance: 63.466 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 09:35:33,833 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 141.46 -4579.8 15504 -20084 -20084 -0.00068575 -0.00053336 0.00043812 3.6363e+05 2024-05-08 09:35:48,256 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.155078 Performance: 63.475 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 09:35:54,474 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 139.15 -4906.5 15251 -20157 -20157 -0.00055241 -0.00060956 0.00017144 3.6378e+05 2024-05-08 09:36:10,702 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.163230 Performance: 63.480 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:36:18,259 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 139.47 -4928.8 15286 -20215 -20215 -0.0006667 -0.00055241 0.00057146 3.6396e+05 2024-05-08 09:36:32,910 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.152336 Performance: 63.486 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:36:38,759 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 140.37 -4686.7 15385 -20072 -20072 -0.00044764 -0.00097148 0.00057146 3.6414e+05 2024-05-08 09:36:53,442 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.154629 Performance: 63.494 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:36:59,566 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 138.54 -4824.1 15184 -20008 -20008 -0.00089529 -0.00083814 0.00055241 3.6432e+05 2024-05-08 09:37:14,975 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.145036 Performance: 63.500 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:37:27,582 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 139.29 -4865.9 15266 -20132 -20132 -0.0007429 -0.00049527 0.00049527 3.6452e+05 2024-05-08 09:37:43,474 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.153868 Performance: 63.499 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:38:00,825 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 138.06 -5021.7 15131 -20153 -20153 -0.00036193 -0.00053336 0.00081433 3.6467e+05 2024-05-08 09:38:16,229 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.166326 Performance: 63.492 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:38:30,797 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 140.38 -4707.7 15386 -20094 -20094 -0.00083814 -0.00064766 0.00038097 3.648e+05 2024-05-08 09:38:45,418 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.148920 Performance: 63.490 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:38:57,884 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 141.39 -4819.8 15497 -20316 -20316 -0.0010286 -0.00080957 0.00037145 3.6501e+05 2024-05-08 09:39:12,773 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.152395 Performance: 63.490 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:39:25,609 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 140.73 -5017.9 15424 -20442 -20442 -0.00041907 -0.00022858 0.00034288 3.6517e+05 2024-05-08 09:39:41,798 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.161913 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 09:39:47,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 140.1 -5162.5 15355 -20518 -20518 -0.00055241 -0.00052384 0.00060956 3.6533e+05 2024-05-08 09:40:01,616 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.152340 Performance: 63.496 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:40:13,599 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 138.7 -5026 15202 -20228 -20228 -0.00081909 -0.00062861 0.00049527 3.6555e+05 2024-05-08 09:40:28,585 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.155211 Performance: 63.497 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:40:34,584 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 139.72 -5051.8 15314 -20365 -20365 -0.00032383 -0.0010286 0.00072385 3.6573e+05 2024-05-08 09:40:49,387 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.160399 Performance: 63.504 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:40:54,754 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 138.97 -5027.4 15232 -20259 -20259 -0.00047622 -0.00045717 0.00047622 3.6593e+05 2024-05-08 09:41:10,675 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.161657 Performance: 63.511 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 09:41:17,706 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 139.4 -5216.5 15278 -20495 -20495 -0.00060956 -0.0006667 -0.00015239 3.6612e+05 2024-05-08 09:41:32,739 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.155697 Performance: 63.517 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 09:41:38,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 142.62 -4855.5 15632 -20487 -20487 -0.00033335 -0.00045717 0.00052384 3.6629e+05 2024-05-08 09:41:53,172 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.153567 Performance: 63.524 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 09:41:58,517 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 140.04 -4896.7 15349 -20245 -20245 -0.00046193 -0.00045717 0.00038097 3.6643e+05 2024-05-08 09:42:14,018 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.153667 Performance: 63.532 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:42:20,182 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 139.36 -4853.3 15274 -20127 -20127 -0.00054289 -0.00059051 0.00072385 3.6668e+05 2024-05-08 09:42:35,002 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.151633 Performance: 63.539 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:42:41,025 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 140.07 -5089.3 15352 -20441 -20441 -0.00043812 -0.00059051 0.00055241 3.6679e+05 2024-05-08 09:42:56,316 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.160983 Performance: 63.546 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:43:10,158 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 139.24 -4914.4 15261 -20175 -20175 -0.00081909 -0.00064766 0.00081909 3.6701e+05 2024-05-08 09:43:29,786 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.156077 Performance: 63.538 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:43:44,158 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 140.96 -4701 15449 -20150 -20150 -0.0010667 -0.00079052 0.00062861 3.672e+05 2024-05-08 09:43:59,098 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.162205 Performance: 63.536 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:44:15,619 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 138.2 -4838.4 15147 -19985 -19985 -0.00045717 -0.0010286 0.00032383 3.6735e+05 2024-05-08 09:44:31,378 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.135038 Performance: 63.530 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:44:43,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 138.33 -4862.8 15161 -20024 -20024 -0.00055241 -0.00068575 0.0006667 3.6759e+05 2024-05-08 09:44:57,801 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.148964 Performance: 63.531 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:45:10,526 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 140.33 -4772.5 15381 -20153 -20153 -0.00043812 -0.0010286 0.00026668 3.6774e+05 2024-05-08 09:45:25,680 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.153848 Performance: 63.530 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:45:31,927 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 139.97 -4909.4 15340 -20250 -20250 -0.00064766 -0.00057146 0.00046669 3.6794e+05 2024-05-08 09:45:47,873 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.149410 Performance: 63.536 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:45:53,811 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 139.86 -4957.1 15329 -20286 -20286 -0.00064766 -0.00034288 0.00062861 3.6808e+05 2024-05-08 09:46:08,824 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.151558 Performance: 63.543 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:46:16,179 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 141.26 -4989.9 15482 -20472 -20472 -0.00062861 -0.00048098 0.00011429 3.6826e+05 2024-05-08 09:46:31,860 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.158614 Performance: 63.548 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:46:38,668 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 140.74 -4802.4 15425 -20228 -20228 -0.00093339 -0.00055241 0.00095243 3.6844e+05 2024-05-08 09:46:53,462 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.152388 Performance: 63.554 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:47:00,521 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 140.38 -5164.5 15386 -20550 -20550 -0.00087624 -0.00032383 0.00032383 3.6861e+05 2024-05-08 09:47:16,164 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.198021 Performance: 63.559 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:47:23,258 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 137.92 -5100 15116 -20216 -20216 -0.00043336 -0.00059051 0.00022858 3.6879e+05 2024-05-08 09:47:38,183 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.148869 Performance: 63.565 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:47:44,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 139.42 -5084.4 15280 -20365 -20365 -0.00060956 -0.0003524 0.00086195 3.6899e+05 2024-05-08 09:47:59,469 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.155328 Performance: 63.572 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:48:05,990 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 139.42 -5026.7 15281 -20307 -20307 -0.00080005 -0.00045717 0.00076195 3.6913e+05 2024-05-08 09:48:21,404 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.137202 Performance: 63.578 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 09:48:29,639 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 138.5 -4990.2 15180 -20170 -20170 -0.00017144 -0.00087624 0.00049527 3.6935e+05 2024-05-08 09:48:44,229 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.152717 Performance: 63.583 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:49:02,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 141.15 -5063.9 15470 -20534 -20534 -0.00057146 -0.00064766 0.00032383 3.6944e+05 2024-05-08 09:49:17,574 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.152523 Performance: 63.576 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:49:28,079 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 139.94 -4941.5 15338 -20280 -20280 -0.00076195 -0.00037145 0.00060956 3.6964e+05 2024-05-08 09:49:49,122 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.160239 Performance: 63.571 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:50:02,298 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 141.65 -4687.7 15525 -20213 -20213 -0.00060956 -0.0007429 0.00069528 3.6985e+05 2024-05-08 09:50:16,782 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.150791 Performance: 63.570 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:50:30,023 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 140.51 -4606.9 15400 -20007 -20007 -0.00095243 -0.0004286 0.00024763 3.7006e+05 2024-05-08 09:50:44,610 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.139305 Performance: 63.570 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:50:59,593 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 140.28 -4776.5 15374 -20151 -20151 -0.00095243 -0.00060956 0.00043812 3.7021e+05 2024-05-08 09:51:14,043 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.143461 Performance: 63.567 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:51:21,171 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 140.98 -4717.9 15452 -20170 -20170 -0.00057146 -0.00045717 0.00047622 3.7038e+05 2024-05-08 09:51:37,004 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.143960 Performance: 63.572 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:51:43,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 139.09 -5186.4 15244 -20430 -20430 -0.00045717 -0.00064766 0.00068575 3.7056e+05 2024-05-08 09:51:58,147 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.142671 Performance: 63.579 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 09:52:03,672 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 139.98 -4734.4 15342 -20076 -20076 -0.00045717 -0.0007429 0.00030478 3.7078e+05 2024-05-08 09:52:18,174 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.150361 Performance: 63.587 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:52:25,112 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 141.09 -4557.8 15464 -20022 -20022 -0.00076195 -0.00083814 0.00076195 3.7096e+05 2024-05-08 09:52:39,510 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.138672 Performance: 63.593 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:52:45,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 141.7 -4665.5 15530 -20196 -20196 -0.00053336 -0.00080005 0.00034288 3.7114e+05 2024-05-08 09:53:06,531 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.155481 Performance: 63.594 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:53:12,581 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 142.29 -4635.6 15595 -20231 -20231 -0.00060956 -0.00064766 0.00076195 3.7127e+05 2024-05-08 09:53:28,011 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.152997 Performance: 63.600 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:53:35,447 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 141.42 -4624.5 15500 -20124 -20124 -0.00057146 -0.00083814 0.00067623 3.7148e+05 2024-05-08 09:53:50,795 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.147897 Performance: 63.605 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:53:57,483 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 139.97 -4736 15341 -20077 -20077 -0.00062861 -0.00045717 0.00076195 3.7164e+05 2024-05-08 09:54:11,516 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.138602 Performance: 63.612 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:54:18,897 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 139.76 -4951.5 15318 -20269 -20269 -0.00053336 -0.0007429 0.00028573 3.7179e+05 2024-05-08 09:54:35,982 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.151479 Performance: 63.615 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:54:56,505 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 139.04 -5036.3 15239 -20276 -20276 -0.0007429 -0.00055241 0.00041907 3.7202e+05 2024-05-08 09:55:11,187 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.135190 Performance: 63.606 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:55:29,288 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 142.14 -4444.7 15578 -20023 -20023 -0.00051431 -0.0007048 0.00041907 3.722e+05 2024-05-08 09:55:44,214 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.151104 Performance: 63.600 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:55:54,315 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 140.18 -4956.8 15364 -20321 -20321 -0.00095243 -0.00046669 0.00057146 3.7233e+05 2024-05-08 09:56:11,943 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.146796 Performance: 63.599 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:56:24,146 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 140.9 -4826.5 15442 -20269 -20269 -0.00016668 -0.00060956 0.00062384 3.7252e+05 2024-05-08 09:56:38,999 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.141330 Performance: 63.599 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:56:51,557 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 141.62 -4638.1 15521 -20160 -20160 -0.00091434 -0.00053336 0.00036193 3.7269e+05 2024-05-08 09:57:06,551 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.156046 Performance: 63.599 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:57:14,115 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 139.94 -4716.1 15337 -20053 -20053 -0.00041907 -0.00053336 0.00047622 3.7287e+05 2024-05-08 09:57:29,553 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.151040 Performance: 63.603 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:57:36,472 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 142.48 -4819 15615 -20434 -20434 -0.00038097 -0.00081909 0.00045717 3.7296e+05 2024-05-08 09:57:50,991 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.147725 Performance: 63.610 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:57:56,736 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 139.13 -5129.9 15249 -20379 -20379 -0.00060956 -0.00089529 0.00068575 3.7314e+05 2024-05-08 09:58:11,316 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.147810 Performance: 63.618 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 09:58:18,224 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 139.7 -4862.7 15311 -20174 -20174 -0.0007048 -0.00049527 0.00034288 3.7332e+05 2024-05-08 09:58:32,829 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.144311 Performance: 63.624 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 09:58:38,076 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 140.87 -4582.7 15439 -20022 -20022 -0.00089529 -0.00095243 0.00064766 3.7348e+05 2024-05-08 09:58:54,442 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.145414 Performance: 63.630 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 09:59:00,981 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 138.52 -5051.5 15182 -20234 -20234 -0.00041907 -0.00083814 0.00051431 3.7367e+05 2024-05-08 09:59:15,819 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.148846 Performance: 63.637 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:59:23,215 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 140.44 -5033.7 15392 -20426 -20426 -0.00081909 -0.00060956 0.00043812 3.7374e+05 2024-05-08 09:59:37,904 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.159643 Performance: 63.642 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:59:44,966 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 141.78 -4782.5 15540 -20322 -20322 -0.000781 -0.00047622 0.00051431 3.7396e+05 2024-05-08 09:59:59,385 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.153535 Performance: 63.649 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:00:06,611 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 142.72 -4727.6 15642 -20369 -20369 -0.00087624 -0.00033335 0.00058099 3.7411e+05 2024-05-08 10:00:21,080 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.155125 Performance: 63.655 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 10:00:37,704 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 140.73 -4913.5 15424 -20338 -20338 -0.000781 -0.0007429 0.00030478 3.7432e+05 2024-05-08 10:00:53,584 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.153078 Performance: 63.649 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:01:07,320 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 140.9 -4780.6 15443 -20224 -20224 -0.00083814 -0.00068575 0.00080005 3.7452e+05 2024-05-08 10:01:22,390 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.155288 Performance: 63.647 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:01:35,158 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 139.69 -4683.3 15310 -19994 -19994 -0.00053336 -0.00034288 0.00053336 3.747e+05 2024-05-08 10:01:50,099 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.150236 Performance: 63.646 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:01:58,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 142.55 -4381.7 15624 -20005 -20005 -0.00068575 -0.00043812 0.00045717 3.7487e+05 2024-05-08 10:02:17,061 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.138523 Performance: 63.647 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:02:29,384 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 141.07 -4841 15461 -20302 -20302 -0.00068575 -0.00053336 0.0004286 3.7504e+05 2024-05-08 10:02:44,945 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.150987 Performance: 63.646 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 10:02:51,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 138.55 -5315 15185 -20500 -20500 -0.00064766 -0.0007429 0.00072385 3.7522e+05 2024-05-08 10:03:06,699 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.158101 Performance: 63.652 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 10:03:13,318 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 140.11 -4888.8 15356 -20245 -20245 -0.0006667 -0.00040002 0.00019049 3.754e+05 2024-05-08 10:03:28,336 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.150334 Performance: 63.658 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 10:03:34,208 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 138.4 -5305.8 15168 -20474 -20474 -0.00041907 -0.00040002 0.00057146 3.7552e+05 2024-05-08 10:03:48,497 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.151279 Performance: 63.666 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 10:03:54,780 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 136.88 -5575.2 15002 -20577 -20577 -0.00072385 -0.00090481 0.00064766 3.7572e+05 2024-05-08 10:04:09,145 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.148032 Performance: 63.673 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:04:21,512 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 139.53 -5244 15293 -20537 -20537 -0.00049527 -0.00089529 0.00055241 3.7592e+05 2024-05-08 10:04:36,209 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.189094 Performance: 63.673 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:04:42,329 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 139.41 -5102.1 15280 -20382 -20382 -0.00060956 -0.00043812 0.0010667 3.761e+05 2024-05-08 10:04:57,759 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.156736 Performance: 63.679 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:05:04,947 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 138.42 -5446.2 15171 -20617 -20617 -0.00034288 -0.00045717 0.00072385 3.7623e+05 2024-05-08 10:05:18,853 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.148517 Performance: 63.686 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:05:25,348 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 138.7 -5353.1 15201 -20555 -20555 -0.00068575 -0.0006667 0.00048574 3.7647e+05 2024-05-08 10:05:40,462 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.151856 Performance: 63.692 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:05:48,579 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 140.73 -4925.1 15424 -20349 -20349 -0.00053336 -0.00045717 0.00057146 3.7665e+05 2024-05-08 10:06:03,644 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.155868 Performance: 63.697 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:06:18,265 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 140.88 -4756.2 15440 -20196 -20196 -0.00060956 -0.00049527 0.0006048 3.7684e+05 2024-05-08 10:06:33,825 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.144770 Performance: 63.693 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:06:49,611 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 139.48 -4846.7 15287 -20134 -20134 -0.00068575 -0.00036193 0.00053336 3.7701e+05 2024-05-08 10:07:04,743 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.143449 Performance: 63.689 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:07:21,379 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 139.01 -4948.9 15236 -20185 -20185 -0.00083814 -0.00053336 0.00072385 3.7718e+05 2024-05-08 10:07:35,870 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.148097 Performance: 63.685 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:07:46,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 139.08 -4905.4 15244 -20149 -20149 -0.00068575 -0.00057146 0.00044764 3.7736e+05 2024-05-08 10:08:04,406 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.147984 Performance: 63.683 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:08:22,304 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 140.86 -4865.4 15439 -20304 -20304 -0.00040002 -0.00053336 0.00049527 3.7753e+05 2024-05-08 10:08:37,528 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.140218 Performance: 63.676 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:08:46,929 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 137.76 -5227.5 15099 -20326 -20326 -0.0007429 -0.00077147 0.00072385 3.777e+05 2024-05-08 10:09:01,287 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.150464 Performance: 63.680 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 10:09:05,363 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 140.19 -5141.2 15365 -20506 -20506 -0.00089529 -0.00055241 0.00060956 3.7786e+05 2024-05-08 10:09:22,447 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.153320 Performance: 63.687 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:09:31,214 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 141.47 -4584.2 15505 -20090 -20090 -0.00089529 -0.00068575 0.00038097 3.7805e+05 2024-05-08 10:09:45,813 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.153939 Performance: 63.691 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:09:52,052 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 139.26 -4713.3 15263 -19976 -19976 -0.00089529 -0.00064766 0.0006667 3.7828e+05 2024-05-08 10:10:06,389 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.136006 Performance: 63.698 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:10:16,518 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 139.63 -4958.1 15304 -20262 -20262 -0.00060956 -0.00076195 0.00053336 3.784e+05 2024-05-08 10:10:30,544 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.149005 Performance: 63.702 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:10:35,692 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 139.77 -5167.4 15319 -20486 -20486 -0.00044764 -0.00057146 0.0003905 3.7853e+05 2024-05-08 10:10:52,385 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.136215 Performance: 63.708 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:11:00,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 139.67 -4923.9 15308 -20232 -20232 -0.0010286 -0.00091434 0.00061908 3.7874e+05 2024-05-08 10:11:15,442 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.140712 Performance: 63.712 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:11:25,423 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 141.06 -4882.7 15460 -20343 -20343 -0.00036193 -0.00041907 0.00050479 3.7892e+05 2024-05-08 10:11:40,969 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.154591 Performance: 63.714 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:11:47,208 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 140.18 -4852.1 15364 -20216 -20216 -0.0003524 -0.0007048 0.00047622 3.7909e+05 2024-05-08 10:12:01,817 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.150947 Performance: 63.721 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:12:13,398 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 140.53 -5009.4 15402 -20411 -20411 -0.00059051 -0.00045717 0.00064766 3.7926e+05 2024-05-08 10:12:31,763 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.142270 Performance: 63.718 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:12:53,638 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 139.19 -4970.2 15255 -20225 -20225 -0.00064766 -0.00060956 7.6195e-05 3.7946e+05 2024-05-08 10:13:08,996 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.166832 Performance: 63.707 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:13:20,833 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 140.22 -4639.9 15368 -20008 -20008 -0.00083814 -0.00049527 0.00034288 3.7957e+05 2024-05-08 10:13:35,942 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.132304 Performance: 63.707 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:13:51,941 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 139.56 -5039.3 15296 -20335 -20335 -0.00068575 -0.00030478 0.00049527 3.7974e+05 2024-05-08 10:14:06,589 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.142015 Performance: 63.703 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:14:18,610 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 140.95 -4613.8 15448 -20062 -20062 -0.00036669 -0.0011239 0.00045717 3.7995e+05 2024-05-08 10:14:33,817 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.162644 Performance: 63.703 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 10:14:39,563 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 139.27 -4769.6 15264 -20033 -20033 -0.00057146 -0.00068575 0.00040002 3.8012e+05 2024-05-08 10:14:54,613 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.152344 Performance: 63.710 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:15:00,528 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 141.19 -4444.8 15475 -19920 -19920 -0.00062861 -0.00079528 0.0006667 3.8028e+05 2024-05-08 10:15:15,128 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.150513 Performance: 63.717 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 10:15:21,569 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 139.39 -4868.2 15277 -20145 -20145 -0.00068575 -0.00080005 0.00087624 3.8043e+05 2024-05-08 10:15:36,812 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.154068 Performance: 63.723 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:15:42,990 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 140.09 -4624.2 15354 -19978 -19978 -0.00040002 -0.00030478 0.00083814 3.806e+05 2024-05-08 10:15:57,478 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.150410 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:16:09,016 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 141.24 -4420.9 15481 -19901 -19901 -0.00047622 -0.00059051 0.00072385 3.8079e+05 2024-05-08 10:16:24,351 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.139247 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:16:31,593 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 139.1 -4984.2 15245 -20230 -20230 -0.00080005 -0.00064766 0.00060956 3.8097e+05 2024-05-08 10:16:45,654 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.140267 Performance: 63.737 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:16:51,750 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 139.98 -4787.5 15343 -20130 -20130 -0.00087624 -0.00038097 0.00074766 3.8114e+05 2024-05-08 10:17:07,172 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.135655 Performance: 63.743 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 10:17:12,538 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 139.18 -4817.9 15255 -20072 -20072 -0.00068575 -0.00068575 0.00045717 3.8132e+05 2024-05-08 10:17:27,450 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.147595 Performance: 63.751 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 10:17:31,931 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 138.36 -4797.5 15165 -19962 -19962 -0.00080005 -0.00089529 0.0007048 3.8147e+05 2024-05-08 10:17:49,083 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.155756 Performance: 63.757 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 10:18:03,323 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 139.39 -4740.6 15277 -20018 -20018 -0.00053336 -0.00040955 0.00064766 3.8164e+05 2024-05-08 10:18:17,804 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.148242 Performance: 63.755 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 10:18:37,372 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 141.51 -4274.8 15510 -19785 -19785 -0.00083814 -0.00071909 0.0007048 3.8181e+05 2024-05-08 10:18:52,249 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.142249 Performance: 63.747 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 10:19:03,814 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 140.62 -4438.8 15412 -19850 -19850 -0.00068575 -0.00098101 0.00087624 3.8196e+05 2024-05-08 10:19:18,899 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.145006 Performance: 63.747 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 10:19:32,559 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 137.69 -5094.4 15091 -20186 -20186 -0.00094767 -0.00084767 0.00076195 3.8213e+05 2024-05-08 10:19:48,558 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.159554 Performance: 63.744 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 10:20:02,302 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 142.04 -4405.4 15568 -19973 -19973 -0.0009572 -0.00060956 0.00095243 3.8238e+05 2024-05-08 10:20:16,752 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.137817 Performance: 63.743 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 10:20:22,822 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 138.74 -4788.8 15206 -19995 -19995 -0.00045717 -0.00080005 0.00080005 3.8259e+05 2024-05-08 10:20:37,159 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.137463 Performance: 63.751 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 10:20:43,284 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 141.61 -4419.2 15521 -19940 -19940 -0.00080005 -0.00076195 0.00095243 3.8272e+05 2024-05-08 10:20:57,813 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.146738 Performance: 63.758 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 10:21:03,830 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 141.68 -4607.9 15528 -20136 -20136 -0.00083814 -0.00022858 0.00038097 3.829e+05 2024-05-08 10:21:18,799 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.147768 Performance: 63.765 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 10:21:25,203 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 141.52 -4780.8 15511 -20292 -20292 -0.00053336 -0.00059051 0.00076195 3.8303e+05 2024-05-08 10:21:39,940 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.149711 Performance: 63.771 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 10:21:45,794 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 140.39 -4606.3 15387 -19994 -19994 -0.00055241 -0.00038097 0.00026668 3.8323e+05 2024-05-08 10:22:02,019 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.167833 Performance: 63.777 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 10:22:08,899 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 141.33 -4857.2 15490 -20348 -20348 -0.00081909 -0.00049527 0.00052384 3.8343e+05 2024-05-08 10:22:23,689 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.146044 Performance: 63.783 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 10:22:29,810 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 141.87 -4743.4 15549 -20292 -20292 -0.000781 -0.00047622 0.00053336 3.8358e+05 2024-05-08 10:22:44,473 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.155331 Performance: 63.790 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:22:50,432 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 140.95 -4890.1 15448 -20338 -20338 -0.00060956 -0.00062861 0.00068575 3.8377e+05 2024-05-08 10:23:05,284 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.150442 Performance: 63.796 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:23:12,057 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 140.9 -4814.1 15442 -20257 -20257 -0.00072385 -0.00087624 0.00059051 3.8396e+05 2024-05-08 10:23:26,958 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.164124 Performance: 63.802 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:23:32,266 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 139.22 -5185.2 15259 -20444 -20444 -0.00049527 -0.00047622 0.00060956 3.8411e+05 2024-05-08 10:23:47,170 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.156374 Performance: 63.810 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 10:23:59,594 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 139.55 -4702.6 15295 -19997 -19997 -0.00052384 -0.00045717 0.00049527 3.8434e+05 2024-05-08 10:24:14,166 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.141170 Performance: 63.810 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 10:24:32,184 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 140.72 -4662.5 15423 -20085 -20085 -0.00064766 -0.00060956 0.00049527 3.845e+05 2024-05-08 10:24:46,293 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.153686 Performance: 63.805 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:24:58,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 138.54 -4955.1 15184 -20139 -20139 -0.00049527 -0.00080005 0.00081909 3.8468e+05 2024-05-08 10:25:12,903 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.155671 Performance: 63.805 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:25:31,082 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 142.99 -4370.5 15672 -20043 -20043 -0.0006667 -0.00038097 0.0006667 3.8481e+05 2024-05-08 10:25:49,174 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.156376 Performance: 63.795 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:26:04,200 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 139.88 -4634.6 15331 -19966 -19966 -0.00091434 -0.00045717 0.00084767 3.8498e+05 2024-05-08 10:26:18,818 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.155668 Performance: 63.792 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:26:25,601 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 137.75 -4902.2 15097 -20000 -20000 -0.00076195 -0.00045241 0.00058099 3.8515e+05 2024-05-08 10:26:40,407 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.151970 Performance: 63.798 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:26:45,985 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 141.58 -4456.4 15518 -19974 -19974 -0.00060956 -0.0006667 0.00053336 3.8533e+05 2024-05-08 10:27:01,217 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.160310 Performance: 63.805 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 10:27:07,771 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 141.14 -4159.2 15469 -19628 -19628 -0.00064766 -0.00040955 0.00091434 3.8555e+05 2024-05-08 10:27:22,962 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.149087 Performance: 63.811 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 10:27:28,967 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 140.48 -4420.3 15397 -19817 -19817 -0.00045717 -0.0006667 0.00057146 3.8572e+05 2024-05-08 10:27:43,808 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.157676 Performance: 63.818 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 10:27:49,829 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 139.54 -4693.5 15293 -19987 -19987 -0.00041907 -0.00075242 0.00038097 3.8587e+05 2024-05-08 10:28:04,678 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.152621 Performance: 63.825 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:28:13,603 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 143.3 -4233.2 15706 -19939 -19939 -0.00057146 -0.00077147 0.0006667 3.8606e+05 2024-05-08 10:28:28,929 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.148652 Performance: 63.828 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:28:34,371 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 141.62 -4452.3 15521 -19974 -19974 -0.00038097 -0.00060956 0.00020477 3.8622e+05 2024-05-08 10:28:49,172 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.149338 Performance: 63.835 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:28:58,288 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 142.66 -4507 15636 -20143 -20143 -0.00080005 -0.00080957 0.00053336 3.8636e+05 2024-05-08 10:29:13,863 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.151924 Performance: 63.838 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:29:30,032 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 140.06 -4637.9 15350 -19988 -19988 -0.00038097 -0.00045717 0.00064766 3.8653e+05 2024-05-08 10:29:44,941 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.150948 Performance: 63.833 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:29:59,620 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 140.36 -4677.4 15384 -20062 -20062 -0.00059051 -0.00083814 0.00032383 3.8667e+05 2024-05-08 10:30:14,502 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.145272 Performance: 63.831 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:30:31,299 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 141.06 -4446.7 15460 -19907 -19907 -0.0007048 -0.00082862 0.00041907 3.8685e+05 2024-05-08 10:30:45,574 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.154735 Performance: 63.826 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:30:58,040 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 139.04 -4975.9 15239 -20215 -20215 -0.00049527 -0.00095243 0.00022858 3.8698e+05 2024-05-08 10:31:12,786 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.148093 Performance: 63.826 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:31:26,708 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 139.87 -5070.1 15330 -20400 -20400 -0.00080005 -0.00047622 0.00076195 3.8718e+05 2024-05-08 10:31:41,603 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.141613 Performance: 63.824 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:31:56,249 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 140.62 -4760.1 15412 -20172 -20172 -0.00043812 -0.00064766 0.00048574 3.8738e+05 2024-05-08 10:32:10,607 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.146517 Performance: 63.822 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 10:32:16,960 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 141.1 -4661.2 15464 -20126 -20126 -0.00076195 -0.0007429 0.00055241 3.8753e+05 2024-05-08 10:32:31,500 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.151271 Performance: 63.829 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:32:38,512 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 141.32 -5089.6 15488 -20578 -20578 -0.00057146 -0.00099053 0.00019049 3.8766e+05 2024-05-08 10:32:53,589 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.146667 Performance: 63.834 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 10:32:59,381 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 142.33 -4432.3 15599 -20031 -20031 -0.00068575 -0.00068575 0.00057146 3.8787e+05 2024-05-08 10:33:13,999 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.151450 Performance: 63.842 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 10:33:20,067 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 139.68 -4910.7 15309 -20220 -20220 -0.0005667 -0.0006667 0.00076195 3.8801e+05 2024-05-08 10:33:34,701 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.159753 Performance: 63.848 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 10:33:39,725 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 138.55 -5016 15186 -20202 -20202 -0.00046669 -0.00022858 0.00083814 3.8819e+05 2024-05-08 10:33:56,477 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.160779 Performance: 63.854 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 10:34:02,599 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 140.89 -4793.3 15442 -20235 -20235 -0.00091434 -0.00048574 0.0007429 3.8834e+05 2024-05-08 10:34:17,113 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.152065 Performance: 63.861 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:34:23,227 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 140.06 -4911.6 15351 -20263 -20263 -0.00093339 -0.00086672 0.00080005 3.8853e+05 2024-05-08 10:34:37,684 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.148686 Performance: 63.868 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:34:44,556 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 141.64 -4728 15524 -20252 -20252 -0.00072385 -0.00085719 0.00053336 3.8875e+05 2024-05-08 10:34:59,630 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.160880 Performance: 63.874 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:35:09,722 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 141.1 -4829.6 15465 -20294 -20294 -0.00076195 -0.0007048 0.00030478 3.8892e+05 2024-05-08 10:35:24,466 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.154454 Performance: 63.876 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:35:38,689 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 140.42 -4922.6 15391 -20313 -20313 -0.00076195 -0.00053336 0.00082862 3.8907e+05 2024-05-08 10:35:57,000 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.151834 Performance: 63.870 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:36:10,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 141.95 -4564.3 15558 -20122 -20122 -0.00056194 -0.00040002 0.00063813 3.8923e+05 2024-05-08 10:36:24,979 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.145294 Performance: 63.869 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:36:40,301 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 136.91 -5172.6 15005 -20178 -20178 -0.00068575 -0.00043812 0.00058099 3.8943e+05 2024-05-08 10:36:55,482 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.143272 Performance: 63.866 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:37:11,818 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 139.95 -4984.1 15338 -20322 -20322 -0.00083814 -0.00045717 0.00045717 3.8956e+05 2024-05-08 10:37:26,595 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.135701 Performance: 63.861 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:37:40,773 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 140.39 -4673.7 15386 -20060 -20060 -0.00049527 -0.00095243 0.00044764 3.8978e+05 2024-05-08 10:37:55,099 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.134340 Performance: 63.860 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:38:02,140 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 138.13 -4880.4 15139 -20019 -20019 -0.00080005 -0.00060956 0.00053336 3.8998e+05 2024-05-08 10:38:17,472 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.148326 Performance: 63.865 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:38:24,972 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 140.11 -4615.3 15356 -19971 -19971 -0.00064766 -0.00053336 0.00059051 3.9019e+05 2024-05-08 10:38:40,159 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.138689 Performance: 63.869 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:38:44,965 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 141.12 -4576.8 15466 -20043 -20043 -0.00087624 -0.00030478 0.00076195 3.9032e+05 2024-05-08 10:39:03,047 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.137389 Performance: 63.874 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:39:10,956 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 140.53 -4885.3 15402 -20287 -20287 -0.00099053 -0.00083814 0.00053336 3.905e+05 2024-05-08 10:39:25,413 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.137772 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:39:34,916 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 138.59 -5098.7 15190 -20289 -20289 -0.00055241 -0.00087624 0.00060956 3.9068e+05 2024-05-08 10:39:50,711 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.147067 Performance: 63.881 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:40:00,405 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 140.7 -4611.1 15421 -20032 -20032 -0.00049527 -0.00038097 0.00083814 3.9091e+05 2024-05-08 10:40:16,322 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.145268 Performance: 63.882 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:40:27,508 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 141.18 -4487.4 15473 -19961 -19961 -0.00059051 -0.00081909 0.00022858 3.9107e+05 2024-05-08 10:40:43,278 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.154745 Performance: 63.883 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:40:50,964 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 141.35 -4449.9 15493 -19942 -19942 -0.00053336 -0.00072385 0.00026668 3.9127e+05 2024-05-08 10:41:07,078 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.154321 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:41:14,217 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 139.73 -4982.7 15314 -20297 -20297 -0.0006667 -0.00060956 0.00015239 3.9141e+05 2024-05-08 10:41:29,286 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.154629 Performance: 63.891 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:41:39,634 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 139.49 -4613.4 15289 -19902 -19902 -0.00064766 -0.00049527 0.00076195 3.916e+05 2024-05-08 10:41:58,084 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.167058 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:42:19,478 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 140.46 -4649.7 15394 -20044 -20044 -0.00055241 -0.00041907 0.00068099 3.9178e+05 2024-05-08 10:42:34,372 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.152877 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:42:52,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 138.9 -4802.4 15224 -20026 -20026 -0.0007048 -0.00089529 0.00060956 3.9195e+05 2024-05-08 10:43:08,878 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.154251 Performance: 63.871 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:43:22,648 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 137.56 -4745.5 15077 -19822 -19822 -0.00040002 -0.00059051 0.00071909 3.9213e+05 2024-05-08 10:43:38,213 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.156243 Performance: 63.869 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:43:48,676 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 140.43 -4300.8 15392 -19693 -19693 -0.00038097 -0.00028573 0.00069528 3.9235e+05 2024-05-08 10:44:05,092 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.157345 Performance: 63.869 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:44:12,397 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 138.98 -4482.6 15233 -19715 -19715 -0.00059051 -0.00034288 0.00049527 3.9248e+05 2024-05-08 10:44:27,824 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.159481 Performance: 63.874 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 10:44:33,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 140 -4722.2 15344 -20066 -20066 -0.00029525 -0.00076195 0.00049527 3.9262e+05 2024-05-08 10:44:50,116 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.152691 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:44:57,834 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 138.35 -4605.4 15163 -19769 -19769 -0.00047622 -0.00057146 0.0006667 3.9279e+05 2024-05-08 10:45:16,523 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.164630 Performance: 63.880 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:45:23,955 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 138.84 -4835 15216 -20051 -20051 -0.00091434 -0.00083814 0.00062861 3.9296e+05 2024-05-08 10:45:39,783 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.157215 Performance: 63.884 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:45:47,097 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 140.55 -4757.1 15404 -20161 -20161 -0.00025716 -0.00026668 0.00030478 3.9312e+05 2024-05-08 10:46:03,023 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.165712 Performance: 63.888 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:46:10,561 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 140.56 -4692 15405 -20097 -20097 -0.00054051 -0.00072385 0.00076195 3.933e+05 2024-05-08 10:46:26,577 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.150658 Performance: 63.892 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:46:33,076 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 138.66 -4841.3 15198 -20039 -20039 -0.00088576 -0.00076195 0.00037145 3.9347e+05 2024-05-08 10:46:49,098 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.146721 Performance: 63.896 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:46:56,202 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 140.86 -4689.7 15438 -20128 -20128 -0.00087624 -0.00051431 0.00051431 3.9363e+05 2024-05-08 10:47:12,266 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.153857 Performance: 63.901 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:47:18,813 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 138.5 -4990 15180 -20170 -20170 -0.00026668 -0.0007048 0.00045717 3.9379e+05 2024-05-08 10:47:34,602 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.154289 Performance: 63.906 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:47:49,520 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 138.94 -4855.1 15228 -20083 -20083 -0.00087624 -0.00068575 0.00038097 3.9401e+05 2024-05-08 10:48:05,025 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.157542 Performance: 63.902 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:48:21,062 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 140.15 -4970.3 15360 -20330 -20330 -0.00083814 -0.00050479 0.00080005 3.9417e+05 2024-05-08 10:48:36,995 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.154039 Performance: 63.897 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:48:47,441 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 139.14 -5033.9 15250 -20284 -20284 -0.00099053 -0.00032383 0.000781 3.9432e+05 2024-05-08 10:49:06,490 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.154688 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:49:22,705 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 139.9 -5311.6 15333 -20645 -20645 -0.00099053 -0.00045717 0.00057146 3.9446e+05 2024-05-08 10:49:38,200 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.159074 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:49:53,022 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 139.08 -5408.6 15243 -20652 -20652 -0.00057146 -0.00091434 0.00060956 3.9465e+05 2024-05-08 10:50:09,057 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.155202 Performance: 63.885 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:50:20,761 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 139.61 -5098.9 15302 -20400 -20400 -0.00045717 -0.00064766 0.00030478 3.9486e+05 2024-05-08 10:50:36,286 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.154602 Performance: 63.885 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:50:41,486 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 139.72 -5084.4 15313 -20397 -20397 -0.00068575 -0.00053336 0.00080005 3.9503e+05 2024-05-08 10:50:59,790 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.161317 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:51:08,026 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 141.26 -4766.6 15482 -20249 -20249 -0.00091434 -0.00051431 0.00062861 3.9526e+05 2024-05-08 10:51:23,595 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.161152 Performance: 63.892 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 10:51:30,475 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 139.09 -5373.3 15245 -20618 -20618 -0.00072385 -0.00090958 0.00076195 3.954e+05 2024-05-08 10:51:46,668 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.166548 Performance: 63.896 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:51:57,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 139.77 -4887.6 15319 -20207 -20207 -0.00083814 -0.00049527 0.00019049 3.9562e+05 2024-05-08 10:52:13,126 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.145430 Performance: 63.897 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:52:20,223 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 139.99 -5311.5 15343 -20654 -20654 -0.00080005 -0.00057146 0.00045717 3.9571e+05 2024-05-08 10:52:36,297 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.143781 Performance: 63.901 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:52:43,680 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 140.03 -5047.2 15347 -20394 -20394 -0.0007429 -0.00049527 0.00026668 3.9589e+05 2024-05-08 10:52:59,185 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.141365 Performance: 63.906 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:53:04,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 140.11 -5041.9 15357 -20399 -20399 -0.00099053 -0.00045717 0.00064766 3.9613e+05 2024-05-08 10:53:21,831 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.154262 Performance: 63.910 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 10:53:37,104 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 141.99 -4846.6 15562 -20409 -20409 -0.00087624 -0.00060956 0.00032383 3.9635e+05 2024-05-08 10:53:52,753 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.157320 Performance: 63.906 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:54:09,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 140.17 -5301.9 15362 -20664 -20664 -0.00060956 -0.00053336 0.00030478 3.9652e+05 2024-05-08 10:54:25,305 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.159095 Performance: 63.900 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:54:39,262 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 142.46 -4955.9 15614 -20570 -20570 -0.00068575 -0.00043812 0.00058099 3.9673e+05 2024-05-08 10:54:55,124 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.153970 Performance: 63.897 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:55:09,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 139.66 -5486.7 15307 -20794 -20794 -0.00060956 -0.00049527 0.00076195 3.9687e+05 2024-05-08 10:55:24,274 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.157376 Performance: 63.895 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:55:36,796 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 142.38 -4936.1 15605 -20541 -20541 -0.00057146 -0.0006667 0.00083814 3.9701e+05 2024-05-08 10:55:52,309 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.156385 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:56:04,201 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 141.55 -5246.5 15514 -20760 -20760 -0.00020954 -0.00087624 0.00086672 3.972e+05 2024-05-08 10:56:19,475 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.155684 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:56:28,196 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 141.32 -5328.8 15489 -20818 -20818 -0.00049527 -0.00053336 0.00059051 3.9744e+05 2024-05-08 10:56:43,797 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.167501 Performance: 63.897 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:56:49,211 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 140.2 -5058.4 15366 -20425 -20425 -0.00041907 -0.00044764 0.00034288 3.9766e+05 2024-05-08 10:57:05,305 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.173394 Performance: 63.903 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:57:11,883 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 140.34 -5211.3 15381 -20592 -20592 -0.00085719 -0.00055241 0.00041907 3.9776e+05 2024-05-08 10:57:27,797 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.168798 Performance: 63.907 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 10:57:34,874 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 139.21 -5155.5 15258 -20413 -20413 -0.00099053 -0.00053336 0.00038097 3.9802e+05 2024-05-08 10:57:50,620 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.154332 Performance: 63.912 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 10:57:54,760 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 141.68 -5080.1 15528 -20608 -20608 -0.00040002 -0.00034288 0.000781 3.9819e+05 2024-05-08 10:58:12,645 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.152903 Performance: 63.917 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 10:58:18,946 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 140.66 -4900.8 15417 -20317 -20317 -0.00053336 -0.00095243 0.00034288 3.9842e+05 2024-05-08 10:58:34,626 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.154660 Performance: 63.923 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 10:58:41,019 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 141.34 -4940.9 15491 -20432 -20432 -0.00091434 -0.00059051 0.00071433 3.9854e+05 2024-05-08 10:58:56,829 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.149926 Performance: 63.928 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 10:59:12,742 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 139.83 -4930.1 15326 -20256 -20256 -0.00068575 -0.0007048 0.00064766 3.9872e+05 2024-05-08 10:59:31,131 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.148794 Performance: 63.920 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 10:59:46,907 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 138.23 -5141.7 15150 -20292 -20292 -0.00089529 -0.00038097 0.00072385 3.9887e+05 2024-05-08 11:00:02,552 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.150867 Performance: 63.915 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 11:00:12,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 141.66 -4608.7 15526 -20135 -20135 -0.00053336 -0.0010667 0.00030478 3.9908e+05 2024-05-08 11:00:30,134 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.161816 Performance: 63.915 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 11:00:45,208 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 140.31 -4916.2 15378 -20294 -20294 -0.00053336 -0.00087624 0.00049527 3.9924e+05 2024-05-08 11:01:00,815 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.160241 Performance: 63.911 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 11:01:13,492 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 139.46 -4938.8 15285 -20224 -20224 -0.00082862 -0.00053336 0.00053336 3.9944e+05 2024-05-08 11:01:29,314 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.163608 Performance: 63.909 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 11:01:36,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 139.99 -5154.2 15343 -20497 -20497 -0.00053336 -0.00034288 0.00091434 3.9956e+05 2024-05-08 11:01:51,626 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.164544 Performance: 63.914 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 11:01:58,481 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 141.04 -4989.7 15458 -20448 -20448 -0.00087624 -0.00076195 0.00053336 3.9974e+05 2024-05-08 11:02:13,950 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.155879 Performance: 63.919 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 11:02:20,214 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 140.65 -4959.5 15415 -20375 -20375 -0.00032383 -0.00041907 0.00053336 3.9995e+05 2024-05-08 11:02:35,909 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.158726 Performance: 63.925 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 11:02:42,073 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 139.99 -4962.1 15343 -20305 -20305 -0.00032383 -0.00024763 0.0003905 4.0016e+05 2024-05-08 11:02:57,656 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.164114 Performance: 63.930 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:03:03,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 141.61 -4878.2 15521 -20399 -20399 -0.00049527 -0.00065718 0.00087624 4.0029e+05 2024-05-08 11:03:19,584 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.165423 Performance: 63.936 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:03:25,653 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 139.9 -5238.1 15333 -20571 -20571 -0.00072385 -0.00053098 0.00045717 4.0045e+05 2024-05-08 11:03:41,291 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.160257 Performance: 63.941 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:03:47,981 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 139.21 -5440 15258 -20698 -20698 -0.00076195 -0.0007048 0.00068575 4.0063e+05 2024-05-08 11:04:03,271 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.162212 Performance: 63.947 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:04:10,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 141.23 -4967.5 15479 -20446 -20446 -0.00072385 -0.00060956 0.00055241 4.0081e+05 2024-05-08 11:04:25,771 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.152308 Performance: 63.952 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:04:40,270 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 142 -4944.7 15563 -20508 -20508 -0.00098101 -0.00056194 0.00076195 4.0096e+05 2024-05-08 11:04:56,371 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.157290 Performance: 63.948 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:05:10,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 139.63 -5409.7 15304 -20714 -20714 -0.00072385 -0.00055241 0.00068575 4.0106e+05 2024-05-08 11:05:27,928 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.135540 Performance: 63.943 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:05:47,835 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 141.36 -5366.6 15493 -20859 -20859 -0.00089529 -0.00022858 0.00068575 4.013e+05 2024-05-08 11:06:03,108 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.156725 Performance: 63.934 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:06:14,766 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 142.05 -5149.8 15568 -20718 -20718 -0.00051431 -0.00052384 0.00064766 4.0151e+05 2024-05-08 11:06:30,955 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.160656 Performance: 63.933 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:06:43,324 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 138.42 -5279.2 15171 -20450 -20450 -0.00076195 -0.00064766 0.00043336 4.0171e+05 2024-05-08 11:06:59,045 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.151279 Performance: 63.932 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:07:19,183 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 140.63 -5287.2 15413 -20700 -20700 -0.00053336 -0.00068575 0.00072385 4.0188e+05 2024-05-08 11:07:34,917 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.161121 Performance: 63.923 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 11:07:41,021 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 140.19 -5164.5 15365 -20529 -20529 -0.00045717 -0.00045717 0.00091434 4.021e+05 2024-05-08 11:07:57,512 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.161255 Performance: 63.928 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:08:03,481 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 141.05 -5020.3 15459 -20480 -20480 -0.00041907 -0.00072385 0.00072385 4.023e+05 2024-05-08 11:08:20,055 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.163861 Performance: 63.932 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:08:25,890 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 140.07 -5196.6 15352 -20548 -20548 -0.00064766 -0.0007048 0.00051431 4.0249e+05 2024-05-08 11:08:40,852 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.160458 Performance: 63.939 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:08:47,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 140.63 -4627.5 15413 -20040 -20040 -0.0003905 -0.00034288 0.00030478 4.027e+05 2024-05-08 11:09:02,763 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.155537 Performance: 63.944 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:09:13,092 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 141.11 -4547.7 15466 -20013 -20013 -0.00054289 -0.00060956 0.00040955 4.0288e+05 2024-05-08 11:09:28,572 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.146975 Performance: 63.946 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:09:34,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 139.8 -4727.4 15323 -20050 -20050 -0.00099053 -0.00047622 0.00053336 4.0306e+05 2024-05-08 11:09:50,240 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.154375 Performance: 63.951 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:09:58,581 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 138.61 -4924.4 15191 -20116 -20116 -0.00034288 -0.00057146 0.00040002 4.0322e+05 2024-05-08 11:10:14,118 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.149489 Performance: 63.955 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:10:18,371 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 140.62 -4686.2 15412 -20098 -20098 -0.00090481 -0.00036193 0.00034288 4.0336e+05 2024-05-08 11:10:35,520 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.154697 Performance: 63.961 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:10:43,663 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 140.01 -4689.9 15345 -20035 -20035 -0.00060003 -0.00067623 0.00040002 4.0355e+05 2024-05-08 11:10:58,846 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.151682 Performance: 63.964 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:11:14,888 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 139.16 -4878.6 15252 -20131 -20131 -0.00055241 -0.00076195 0.00034288 4.0374e+05 2024-05-08 11:11:30,191 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.160370 Performance: 63.960 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:11:50,666 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 140.66 -4640.2 15417 -20057 -20057 -0.00083814 -0.00053336 0.00083814 4.039e+05 2024-05-08 11:12:06,850 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.165087 Performance: 63.950 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:12:22,943 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 138.03 -5100.3 15128 -20228 -20228 -0.00030478 -0.00034288 0.0007429 4.0407e+05 2024-05-08 11:12:37,904 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.156400 Performance: 63.946 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:12:53,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 139.28 -4948.2 15265 -20213 -20213 -0.00072385 -0.00068575 0.00020954 4.0426e+05 2024-05-08 11:13:08,159 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.159947 Performance: 63.942 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:13:20,994 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 141 -4569.2 15454 -20023 -20023 -0.00064766 -0.00047622 0.00045717 4.0446e+05 2024-05-08 11:13:36,771 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.154466 Performance: 63.940 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 11:13:43,246 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 139.53 -4720.7 15292 -20013 -20013 -0.00053336 -0.00068575 0.00068575 4.0468e+05 2024-05-08 11:13:59,553 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.156390 Performance: 63.945 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:14:05,539 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 137.58 -4919.2 15079 -19998 -19998 -0.00087148 -0.00064766 0.00038097 4.048e+05 2024-05-08 11:14:21,831 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.155011 Performance: 63.950 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:14:27,584 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 138.93 -4849.6 15227 -20077 -20077 -0.00089529 -0.00049527 0.00080005 4.0497e+05 2024-05-08 11:14:43,867 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.157060 Performance: 63.955 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:14:49,876 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 140.97 -4494.6 15450 -19945 -19945 -5.7146e-05 -0.00080005 0.00051431 4.0516e+05 2024-05-08 11:15:05,676 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.154553 Performance: 63.961 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 11:15:11,832 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 140.61 -4397.5 15411 -19809 -19809 -0.00068575 -0.00015239 0.00051431 4.0531e+05 2024-05-08 11:15:28,841 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.151019 Performance: 63.965 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:15:34,382 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 138.36 -4633.5 15164 -19798 -19798 -0.00060003 -0.00083814 0.00047622 4.0544e+05 2024-05-08 11:15:51,633 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.152971 Performance: 63.969 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:15:55,708 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 141.06 -4565.2 15461 -20026 -20026 -0.00028573 -0.00038097 0.00051431 4.0561e+05 2024-05-08 11:16:13,562 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.168530 Performance: 63.974 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:16:19,513 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 140.23 -4529.1 15369 -19898 -19898 -0.000781 -0.00041907 0.00045717 4.058e+05 2024-05-08 11:16:34,897 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.163005 Performance: 63.980 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:16:41,259 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 141.92 -4510.6 15554 -20065 -20065 -0.00073337 -0.00068575 0.00041907 4.0598e+05 2024-05-08 11:16:57,328 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.158547 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:17:14,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 136.96 -4999.9 15011 -20011 -20011 -0.00040002 -0.00085719 0.00072385 4.0616e+05 2024-05-08 11:17:29,484 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.164885 Performance: 63.980 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:17:43,518 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 138.53 -5256 15183 -20439 -20439 -0.000781 -0.00057146 0.00045717 4.0631e+05 2024-05-08 11:18:00,885 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.164639 Performance: 63.975 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:18:13,869 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 140.54 -4688.5 15403 -20092 -20092 -0.00040955 -0.00076195 0.00081909 4.0656e+05 2024-05-08 11:18:31,694 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.143033 Performance: 63.971 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:18:44,507 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 140.35 -4862.8 15382 -20245 -20245 -0.00060956 -0.00034288 0.00097148 4.0673e+05 2024-05-08 11:19:00,223 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.152504 Performance: 63.970 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:19:11,669 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 139.94 -4747.7 15338 -20085 -20085 -0.0006667 -0.00076195 0.00072385 4.0686e+05 2024-05-08 11:19:27,615 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.156674 Performance: 63.969 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:19:34,443 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 140.12 -4850.1 15357 -20207 -20207 -0.00048574 -0.00048574 0.00087624 4.0708e+05 2024-05-08 11:19:49,960 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.156351 Performance: 63.974 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:19:57,734 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 141.1 -4851.8 15465 -20317 -20317 -0.00038097 -0.00072385 0.00060956 4.0723e+05 2024-05-08 11:20:13,368 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.162391 Performance: 63.978 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:20:19,468 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 138 -5409.8 15125 -20535 -20535 -0.00064766 -0.00045717 0.00076195 4.0742e+05 2024-05-08 11:20:35,545 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.153863 Performance: 63.983 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:20:44,230 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 137.62 -5209.6 15083 -20293 -20293 -0.00076195 -0.00049527 0.00076195 4.0758e+05 2024-05-08 11:21:00,100 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.152537 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:21:06,610 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 142.02 -4801.4 15566 -20367 -20367 -0.00038097 -0.00045717 0.0006667 4.0776e+05 2024-05-08 11:21:22,693 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.147639 Performance: 63.990 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:21:43,145 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 140.09 -4814.9 15354 -20169 -20169 -0.00068575 -0.00057146 0.00080005 4.0795e+05 2024-05-08 11:21:59,228 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.169029 Performance: 63.980 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:22:05,211 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 142.48 -4761.4 15616 -20378 -20378 -0.00058099 -0.00064766 0.00055241 4.0809e+05 2024-05-08 11:22:20,452 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.163789 Performance: 63.986 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:22:29,389 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 138.5 -5076.8 15180 -20257 -20257 -0.00076195 -0.00076195 0.00085719 4.0831e+05 2024-05-08 11:22:44,079 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.162179 Performance: 63.990 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:22:59,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 142.61 -4536.8 15630 -20167 -20167 -0.00093339 -0.00060956 0.00051431 4.0852e+05 2024-05-08 11:23:15,468 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.153151 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:23:31,968 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 141.3 -4776.7 15486 -20263 -20263 -0.00015239 -0.00034288 0.00095243 4.0868e+05 2024-05-08 11:23:48,649 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.162861 Performance: 63.979 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:24:01,560 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 138.99 -5006.7 15233 -20240 -20240 -0.00064766 -0.00083814 0.00043812 4.0887e+05 2024-05-08 11:24:17,081 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.155769 Performance: 63.977 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:24:27,762 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 140.78 -4853.8 15430 -20284 -20284 -0.00056194 -0.00055241 0.00040002 4.0903e+05 2024-05-08 11:24:46,540 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.154176 Performance: 63.975 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:24:55,770 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 138.27 -5475.6 15154 -20630 -20630 -0.00091434 -0.00045717 0.00036193 4.0923e+05 2024-05-08 11:25:11,995 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.144129 Performance: 63.976 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 11:25:18,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 143.04 -4983.7 15677 -20661 -20661 -0.0006667 -0.00089529 0.00060956 4.0938e+05 2024-05-08 11:25:34,695 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.148059 Performance: 63.981 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:25:41,517 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 139.52 -5380.7 15292 -20672 -20672 -0.00076195 -0.00053336 0.00034288 4.0958e+05 2024-05-08 11:25:57,811 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.148586 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:26:05,272 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 140.67 -5267.5 15418 -20686 -20686 -0.000781 -0.00069528 0.00055241 4.097e+05 2024-05-08 11:26:21,273 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.152687 Performance: 63.988 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:26:27,186 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 141.05 -5109.2 15459 -20568 -20568 -0.00053336 -0.00084767 0.00038097 4.099e+05 2024-05-08 11:26:43,220 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.149249 Performance: 63.994 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:26:49,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 142.02 -5094.3 15566 -20660 -20660 -0.00051431 -0.00091434 0.00055241 4.1005e+05 2024-05-08 11:27:04,955 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.144849 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:27:10,736 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 141.63 -5219.2 15523 -20743 -20743 -0.00072385 -0.00041907 0.00072385 4.1025e+05 2024-05-08 11:27:26,920 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.149333 Performance: 64.004 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:27:37,218 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 139.71 -5391.2 15312 -20704 -20704 -0.00040002 -0.00076195 0.00064766 4.1049e+05 2024-05-08 11:27:52,623 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.140101 Performance: 64.006 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:28:13,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 140.12 -5516.4 15357 -20874 -20874 -0.00080005 -0.00079052 0.00072385 4.1067e+05 2024-05-08 11:28:30,156 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.144801 Performance: 63.995 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:28:37,749 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 138.97 -5463.8 15231 -20695 -20695 -0.00034288 -0.00034288 0.00041907 4.1085e+05 2024-05-08 11:28:53,338 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.145083 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:29:04,269 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 140.4 -5230.9 15388 -20618 -20618 -0.0007048 -0.00083338 0.00040002 4.1101e+05 2024-05-08 11:29:22,737 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.156888 Performance: 63.996 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:29:41,765 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 141.16 -5096.8 15472 -20569 -20569 -0.00060956 -0.00049527 0.00064766 4.1123e+05 2024-05-08 11:29:57,795 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.148381 Performance: 63.988 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:30:10,168 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 138.35 -5535.3 15164 -20699 -20699 -0.00053336 -0.00057146 0.00045717 4.1139e+05 2024-05-08 11:30:25,884 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.139795 Performance: 63.987 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:30:39,563 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 142.49 -5006.6 15617 -20624 -20624 -0.00093339 -0.00064766 0.00089529 4.1158e+05 2024-05-08 11:30:54,747 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.145860 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:31:04,182 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 139.85 -5212.1 15328 -20540 -20540 -0.0006667 -0.00047622 0.00080005 4.1175e+05 2024-05-08 11:31:20,122 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.161434 Performance: 63.987 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:31:25,786 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 138.63 -5671.3 15194 -20865 -20865 -0.00080005 -0.00060956 0.00095243 4.1194e+05 2024-05-08 11:31:41,390 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.155346 Performance: 63.992 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 11:31:48,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 141.58 -5239.4 15517 -20756 -20756 -0.00030478 -0.0006667 0.00072385 4.1214e+05 2024-05-08 11:32:03,750 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.151394 Performance: 63.997 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:32:11,402 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 138.41 -5576 15170 -20745 -20745 -0.00060956 -0.00099053 0.00076195 4.1237e+05 2024-05-08 11:32:27,143 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.161194 Performance: 64.001 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:32:32,563 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 140.81 -4925.3 15433 -20358 -20358 -0.00053336 -0.00040955 0.00038097 4.1261e+05 2024-05-08 11:32:49,855 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.154247 Performance: 64.005 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:32:55,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 140.13 -5236.1 15359 -20595 -20595 -0.00020954 -0.00047622 0.00041907 4.1276e+05 2024-05-08 11:33:11,391 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.156798 Performance: 64.011 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 11:33:17,049 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 140.97 -5015.4 15450 -20465 -20465 -0.00087624 -0.00059051 0.00068575 4.1292e+05 2024-05-08 11:33:32,521 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.166553 Performance: 64.017 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 11:33:38,100 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 138.96 -5017.9 15231 -20249 -20249 -0.00038097 -0.00020001 0.0007429 4.1318e+05 2024-05-08 11:33:53,412 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.157781 Performance: 64.023 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 11:34:01,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 138.1 -5021.1 15136 -20157 -20157 -0.00085719 -0.00047622 0.00080481 4.1337e+05 2024-05-08 11:34:16,927 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.168605 Performance: 64.027 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 11:34:23,159 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 140.68 -4930.6 15419 -20349 -20349 -0.00080005 -0.0007429 0.00047622 4.1357e+05 2024-05-08 11:34:38,921 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.169108 Performance: 64.032 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:34:45,142 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 140.18 -4800.2 15364 -20165 -20165 -0.00081909 -0.00091434 0.00053336 4.1374e+05 2024-05-08 11:35:00,492 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.156641 Performance: 64.038 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:35:06,562 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 138.43 -5164.7 15172 -20337 -20337 -0.00060956 -0.00057146 0.00099053 4.1387e+05 2024-05-08 11:35:22,319 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.158127 Performance: 64.043 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:35:28,043 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 138.93 -5120 15227 -20347 -20347 -0.00076195 -0.00064766 0.00081909 4.1402e+05 2024-05-08 11:35:45,145 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.167044 Performance: 64.047 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:35:50,809 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 140.34 -5102 15382 -20484 -20484 -0.00057146 -0.00092386 0.00063813 4.1421e+05 2024-05-08 11:36:06,135 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.187675 Performance: 64.053 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:36:11,950 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 141.45 -4791.9 15503 -20295 -20295 -0.00011429 -0.00053336 0.00053336 4.1443e+05 2024-05-08 11:36:27,627 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.148918 Performance: 64.059 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:36:33,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 140.75 -4994.7 15426 -20421 -20421 -0.00072385 -0.00028573 0.00075719 4.1464e+05 2024-05-08 11:36:49,301 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.152735 Performance: 64.064 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:37:03,839 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 140.33 -4957.8 15380 -20338 -20338 -0.00060956 -0.0004286 0.00080005 4.1478e+05 2024-05-08 11:37:19,462 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.150875 Performance: 64.061 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:37:33,794 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 139.75 -5176 15317 -20493 -20493 -0.00051431 -0.00060956 0.00045717 4.1501e+05 2024-05-08 11:37:55,096 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.149221 Performance: 64.052 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:38:07,163 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 140.99 -4685.5 15453 -20138 -20138 -0.00080005 -0.00055241 0.00088576 4.1522e+05 2024-05-08 11:38:22,155 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.135458 Performance: 64.052 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:38:37,227 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 139.49 -4829.1 15289 -20118 -20118 -0.0003905 -0.00046669 0.00049527 4.1541e+05 2024-05-08 11:38:52,361 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.160229 Performance: 64.049 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:39:08,995 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 138.76 -4927.9 15209 -20137 -20137 -0.00056194 -0.00030478 0.00076195 4.1563e+05 2024-05-08 11:39:24,474 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.165359 Performance: 64.044 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:39:31,980 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 140.03 -5115.9 15347 -20463 -20463 -0.00087624 -0.00091434 0.00062861 4.1577e+05 2024-05-08 11:39:47,464 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.161770 Performance: 64.048 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:39:59,114 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 140.09 -5208.7 15355 -20563 -20563 -0.00020001 -0.00030478 0.00084767 4.1602e+05 2024-05-08 11:40:15,037 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.156121 Performance: 64.047 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 11:40:21,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 140.32 -4800.4 15379 -20180 -20180 -0.00068575 -0.00064766 0.00053336 4.1622e+05 2024-05-08 11:40:37,864 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.161242 Performance: 64.051 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:40:45,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 140.91 -5047.6 15444 -20491 -20491 -0.00081909 -0.00087624 0.00051431 4.1636e+05 2024-05-08 11:41:02,066 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.159639 Performance: 64.054 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:41:07,460 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 140.17 -5000.6 15362 -20363 -20363 -0.00086672 -0.00083814 0.00045717 4.1654e+05 2024-05-08 11:41:23,564 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.153225 Performance: 64.060 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:41:31,284 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 139.04 -4837.1 15239 -20076 -20076 -0.00041907 -0.00030478 0.00059051 4.1672e+05 2024-05-08 11:41:47,742 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.146796 Performance: 64.063 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:41:54,391 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 138.94 -4884.1 15228 -20112 -20112 -0.00072385 -0.00049527 0.00034288 4.1688e+05 2024-05-08 11:42:12,362 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.162891 Performance: 64.065 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:42:21,487 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 138.75 -4985.8 15208 -20193 -20193 -0.00049527 -0.00059051 0.0006667 4.1699e+05 2024-05-08 11:42:37,413 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.156763 Performance: 64.067 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:42:44,918 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 142 -4386.4 15564 -19950 -19950 -0.00068575 -0.00062861 0.0007429 4.1719e+05 2024-05-08 11:43:00,611 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.150683 Performance: 64.071 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:43:13,502 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 138.11 -4869.9 15137 -20007 -20007 -0.00043336 -0.00026668 0.00053336 4.1733e+05 2024-05-08 11:43:29,329 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.154634 Performance: 64.069 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:43:42,110 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 137.98 -5194.6 15123 -20318 -20318 -0.00060956 -0.00087624 0.00091434 4.1749e+05 2024-05-08 11:43:58,499 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.138880 Performance: 64.067 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:44:12,499 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 139.42 -5098.5 15280 -20379 -20379 -0.00040002 -0.00043812 0.00037621 4.1768e+05 2024-05-08 11:44:27,987 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.162955 Performance: 64.064 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:44:39,907 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 140.05 -4546.9 15350 -19897 -19897 -0.00083814 -0.0006667 0.00099053 4.1787e+05 2024-05-08 11:44:55,890 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.167837 Performance: 64.063 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:45:08,712 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 140.48 -5028.3 15397 -20425 -20425 -0.00049527 -0.00076195 0.00045717 4.1797e+05 2024-05-08 11:45:24,646 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.161016 Performance: 64.061 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:45:31,105 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 140.62 -4985.1 15412 -20397 -20397 -0.00045717 -0.00076195 0.0007048 4.1813e+05 2024-05-08 11:45:48,000 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.169347 Performance: 64.065 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 11:45:54,337 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 139.7 -4979.8 15312 -20291 -20291 -0.00049527 -0.00091434 0.00068575 4.183e+05 2024-05-08 11:46:10,378 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.164921 Performance: 64.070 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:46:16,508 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 143.29 -4464.8 15704 -20169 -20169 -0.00023811 -0.00057146 0.00082862 4.185e+05 2024-05-08 11:46:31,846 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.163068 Performance: 64.075 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:46:38,164 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 140.15 -5043.8 15361 -20405 -20405 -0.00051431 -0.00022858 0.0010286 4.1868e+05 2024-05-08 11:46:53,542 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.158246 Performance: 64.081 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 11:47:00,665 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 140.06 -4985.8 15351 -20337 -20337 -0.00060956 -0.0007048 0.00083814 4.1888e+05 2024-05-08 11:47:15,830 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.158252 Performance: 64.086 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:47:23,212 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 139.95 -5159.1 15339 -20498 -20498 -0.00091434 -0.00086672 0.00081909 4.1904e+05 2024-05-08 11:47:38,521 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.173043 Performance: 64.090 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:47:44,927 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 141.95 -4880.8 15558 -20439 -20439 -0.00064766 -0.00049527 0.00068575 4.192e+05 2024-05-08 11:47:59,745 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.161904 Performance: 64.096 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:48:05,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 137.89 -5410.6 15113 -20523 -20523 -0.00024763 -0.00083814 0.00041907 4.1941e+05 2024-05-08 11:48:21,252 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.160543 Performance: 64.101 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:48:28,111 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 136.88 -5224.6 15002 -20226 -20226 -0.00083814 -0.00077147 0.00038097 4.1963e+05 2024-05-08 11:48:43,088 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.164341 Performance: 64.106 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:48:53,506 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 138.99 -5362 15234 -20596 -20596 -0.00064766 -0.00041907 0.00092386 4.1975e+05 2024-05-08 11:49:08,886 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.163391 Performance: 64.108 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:49:22,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 140.87 -5140.8 15440 -20580 -20580 -0.00046193 -0.00087624 0.00049527 4.1997e+05 2024-05-08 11:49:38,286 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.155459 Performance: 64.105 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:49:55,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 141.01 -4950.8 15455 -20405 -20405 -0.00087624 -0.00035716 0.00064289 4.2015e+05 2024-05-08 11:50:11,346 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.160513 Performance: 64.099 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:50:29,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 139.94 -4961.5 15338 -20299 -20299 -0.00068575 -0.00038097 0.00052384 4.2032e+05 2024-05-08 11:50:45,330 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.160433 Performance: 64.092 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:51:00,789 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 139.49 -4805.1 15288 -20093 -20093 -0.00099053 -0.00072385 0.00063813 4.2055e+05 2024-05-08 11:51:16,624 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.144748 Performance: 64.087 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:51:26,150 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 137.76 -5136.4 15098 -20235 -20235 -0.00084767 -0.00051431 0.00081909 4.2072e+05 2024-05-08 11:51:41,125 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.141387 Performance: 64.090 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:51:48,271 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 140.12 -4753.6 15358 -20111 -20111 -0.00064766 -0.00044764 0.00046669 4.2091e+05 2024-05-08 11:52:04,364 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.155897 Performance: 64.094 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:52:11,252 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 140.09 -4902.5 15354 -20257 -20257 -0.00020954 -0.0006667 0.00030478 4.2107e+05 2024-05-08 11:52:26,849 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.154891 Performance: 64.098 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:52:34,537 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 138.89 -5016.6 15222 -20239 -20239 -0.0004286 -0.00060956 0.00068575 4.2128e+05 2024-05-08 11:52:49,851 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.158766 Performance: 64.102 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:52:59,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 140.94 -4730.8 15447 -20178 -20178 -0.00064766 -0.000781 0.00049527 4.2148e+05 2024-05-08 11:53:14,282 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.159225 Performance: 64.105 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:53:23,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 138.35 -4883.5 15163 -20046 -20046 -0.00080005 -0.00045717 0.00041907 4.2161e+05 2024-05-08 11:53:40,617 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.162116 Performance: 64.105 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:53:46,807 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 137.19 -4822 15036 -19858 -19858 -0.00053336 -0.00055241 0.00045717 4.2185e+05 2024-05-08 11:54:01,736 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.149307 Performance: 64.111 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:54:10,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 138.01 -4934.5 15126 -20061 -20061 -0.00060956 -0.0006667 0.00087624 4.2197e+05 2024-05-08 11:54:26,393 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.154339 Performance: 64.114 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:54:32,776 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 139.55 -4853.7 15295 -20149 -20149 -0.00043812 -0.00041907 0.00055241 4.2213e+05 2024-05-08 11:54:50,342 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.155068 Performance: 64.117 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:55:07,396 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 139.07 -4818.1 15242 -20061 -20061 -0.00051431 -0.00034288 0.00040002 4.2236e+05 2024-05-08 11:55:24,598 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.170174 Performance: 64.109 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:55:40,234 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 142.31 -4466.6 15598 -20064 -20064 -0.00034288 -0.00060956 0.00086672 4.2253e+05 2024-05-08 11:55:57,864 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.159739 Performance: 64.103 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:56:07,545 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 140.52 -4948.6 15401 -20350 -20350 -0.00057146 -0.00013334 0.00045717 4.2268e+05 2024-05-08 11:56:26,421 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.171126 Performance: 64.101 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:56:39,474 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 140.73 -4639.4 15425 -20064 -20064 -0.0006667 -0.00057146 0.0007429 4.2289e+05 2024-05-08 11:56:54,894 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.158811 Performance: 64.100 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 11:57:03,953 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 138.22 -4927.5 15149 -20077 -20077 -0.0003143 -0.000781 0.00068575 4.2304e+05 2024-05-08 11:57:19,902 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.158443 Performance: 64.102 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:57:27,027 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 138.89 -5457.3 15222 -20679 -20679 -0.00053336 -0.00038097 0.00057146 4.2316e+05 2024-05-08 11:57:44,045 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.165501 Performance: 64.105 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:57:49,536 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 139.08 -4760 15244 -20004 -20004 -0.00045717 -0.00087148 0.00089529 4.2339e+05 2024-05-08 11:58:05,024 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.167343 Performance: 64.111 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:58:09,996 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 139.53 -4909.5 15292 -20202 -20202 -0.00049527 -0.00057146 0.00068575 4.2354e+05 2024-05-08 11:58:25,659 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.152829 Performance: 64.117 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 11:58:31,612 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 139.8 -4702.7 15323 -20025 -20025 -0.00041907 -0.00049527 0.00041907 4.2371e+05 2024-05-08 11:58:47,836 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.156968 Performance: 64.122 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 11:58:55,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 140.37 -4451.2 15385 -19836 -19836 -0.00032383 -0.00038097 0.00027621 4.2388e+05 2024-05-08 11:59:11,077 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.158589 Performance: 64.126 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 11:59:21,018 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 140.94 -4687.6 15447 -20135 -20135 -0.00057146 -0.00068575 0.00026668 4.2408e+05 2024-05-08 11:59:36,516 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.157058 Performance: 64.127 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 11:59:42,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 142.12 -4396 15576 -19972 -19972 -0.00052384 -0.00041907 0.00072385 4.2433e+05 2024-05-08 11:59:57,788 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.158317 Performance: 64.133 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:00:03,769 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 141.46 -4586.4 15504 -20090 -20090 -0.0006667 -0.00083814 0.0007048 4.2448e+05 2024-05-08 12:00:19,381 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.159433 Performance: 64.138 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:00:37,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 137.45 -5152.8 15065 -20218 -20218 -0.00038097 -0.00026668 0.00030478 4.2464e+05 2024-05-08 12:00:53,097 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.163357 Performance: 64.131 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:01:05,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 139.78 -4919.6 15320 -20239 -20239 -0.00049527 -0.00041907 0.00083814 4.2483e+05 2024-05-08 12:01:21,282 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.152468 Performance: 64.130 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:01:36,361 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 140.53 -4758.3 15402 -20160 -20160 -0.00072385 -0.00095243 0.00076195 4.2499e+05 2024-05-08 12:01:52,464 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.154284 Performance: 64.126 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:02:04,194 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 139.2 -5010.1 15257 -20267 -20267 -0.00060956 -0.00087624 0.00099053 4.2517e+05 2024-05-08 12:02:20,095 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.160231 Performance: 64.125 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:02:32,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 139.61 -4947.7 15301 -20249 -20249 -0.00060956 -0.00099053 0.00069528 4.2534e+05 2024-05-08 12:02:47,803 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.153185 Performance: 64.124 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:02:54,135 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 140.31 -4854.7 15378 -20232 -20232 -0.00081909 -0.00055241 0.00079052 4.2553e+05 2024-05-08 12:03:09,644 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.144085 Performance: 64.130 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 12:03:15,834 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 142.72 -4413.1 15643 -20056 -20056 -0.00068575 -0.00076195 0.00068575 4.2572e+05 2024-05-08 12:03:31,276 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.146786 Performance: 64.135 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:03:35,730 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 140.99 -4752.3 15453 -20205 -20205 -0.00036193 -0.00062861 0.00068575 4.2584e+05 2024-05-08 12:03:53,025 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.156037 Performance: 64.140 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:03:59,285 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 139.53 -4750.3 15292 -20043 -20043 -0.00034288 -0.00068575 0.00076195 4.2602e+05 2024-05-08 12:04:15,600 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.164241 Performance: 64.144 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:04:22,903 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 140.17 -4792.6 15363 -20156 -20156 -0.00055241 -0.00064766 0.00047622 4.2622e+05 2024-05-08 12:04:39,205 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.163936 Performance: 64.148 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:04:44,914 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 138.5 -4853.4 15180 -20033 -20033 -0.00058099 -0.00045717 0.00083814 4.264e+05 2024-05-08 12:05:02,869 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.164121 Performance: 64.151 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 12:05:09,381 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 138.53 -5091.6 15183 -20274 -20274 -0.00049527 -0.00076195 0.00040002 4.2656e+05 2024-05-08 12:05:25,443 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.166360 Performance: 64.155 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:05:31,498 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 139.21 -5037.7 15258 -20296 -20296 -0.00076195 -0.00022858 0.00060956 4.2673e+05 2024-05-08 12:05:47,162 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.159418 Performance: 64.161 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:05:51,914 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 142.55 -4630.3 15624 -20254 -20254 -0.00087624 -0.0007048 0.00068575 4.2687e+05 2024-05-08 12:06:10,327 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.154211 Performance: 64.164 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:06:15,649 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 140.55 -4640.5 15404 -20045 -20045 -0.00033335 -0.00061908 0.00057146 4.2706e+05 2024-05-08 12:06:31,716 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.164646 Performance: 64.170 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 12:06:45,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 140.08 -4524.6 15353 -19878 -19878 -0.00032383 -0.00072385 0.00076195 4.2728e+05 2024-05-08 12:07:05,135 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.147267 Performance: 64.163 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:07:24,187 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 142.36 -4526.5 15603 -20129 -20129 -0.00020954 -0.00072385 0.00098101 4.2746e+05 2024-05-08 12:07:39,780 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.157806 Performance: 64.156 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:07:50,616 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 140.55 -4712.5 15405 -20117 -20117 -0.00060956 -0.00024763 0.0003524 4.2761e+05 2024-05-08 12:08:06,524 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.168065 Performance: 64.156 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:08:18,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 139.7 -4840.8 15312 -20153 -20153 -0.00060956 -0.00057146 0.00019049 4.2776e+05 2024-05-08 12:08:34,570 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.161277 Performance: 64.155 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:08:46,282 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 139.29 -4810.6 15266 -20076 -20076 -0.00076195 -0.00045717 0.00053336 4.2791e+05 2024-05-08 12:09:02,384 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.161498 Performance: 64.154 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:09:06,473 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 140.92 -4464.9 15445 -19910 -19910 -0.00045717 -0.00089529 0.00043812 4.2807e+05 2024-05-08 12:09:23,965 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.167310 Performance: 64.159 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:09:30,760 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 142.38 -4599.5 15605 -20204 -20204 -0.00030478 -0.00022858 0.00059527 4.2825e+05 2024-05-08 12:09:46,399 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.161643 Performance: 64.164 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:09:52,162 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 140.18 -5017.3 15363 -20381 -20381 -0.00076195 -0.00080005 0.00041907 4.2843e+05 2024-05-08 12:10:07,395 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.168996 Performance: 64.170 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 12:10:12,760 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 142.66 -4590.5 15636 -20226 -20226 -0.00041907 -0.00017144 0.00059051 4.286e+05 2024-05-08 12:10:28,100 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.158454 Performance: 64.176 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 12:10:33,150 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 139.42 -4742.3 15281 -20023 -20023 -0.00068575 -0.00080005 0.00080005 4.2878e+05 2024-05-08 12:10:48,645 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.161386 Performance: 64.182 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 12:10:54,319 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 140.99 -4446.6 15453 -19900 -19900 -0.00059051 -0.00049527 0.00041907 4.2895e+05 2024-05-08 12:11:10,219 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.160394 Performance: 64.188 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:11:15,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 138.43 -5018.5 15172 -20190 -20190 -0.00049527 -0.00091434 0.00049527 4.2913e+05 2024-05-08 12:11:31,024 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.150942 Performance: 64.194 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:11:35,397 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 140.66 -4666.3 15417 -20083 -20083 -0.00087624 -0.00093339 0.00045717 4.2932e+05 2024-05-08 12:11:51,638 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.154184 Performance: 64.200 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:11:55,779 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 139.81 -4574.7 15324 -19899 -19899 -0.00076195 -0.00040002 0.00060956 4.2948e+05 2024-05-08 12:12:12,306 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.147837 Performance: 64.206 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 12:12:25,886 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 138.7 -5179.7 15201 -20381 -20381 -0.00073337 -0.00041907 0.0003143 4.2963e+05 2024-05-08 12:12:41,612 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.161247 Performance: 64.204 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:12:57,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 142.06 -4732.2 15570 -20302 -20302 -0.00072385 -0.00054289 0.00047622 4.2978e+05 2024-05-08 12:13:12,512 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.154294 Performance: 64.200 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:13:28,288 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 141.05 -4789.1 15459 -20249 -20249 -0.00072385 -0.00091434 0.00053336 4.2996e+05 2024-05-08 12:13:43,992 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.159912 Performance: 64.195 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:13:56,464 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 140.1 -4839.3 15355 -20194 -20194 -0.00045717 -0.00055241 0.0006048 4.3014e+05 2024-05-08 12:14:12,463 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.158577 Performance: 64.194 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:14:24,278 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 141.48 -4670.6 15506 -20177 -20177 -0.00068575 -0.00053336 0.00049527 4.303e+05 2024-05-08 12:14:40,187 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.150480 Performance: 64.193 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:14:45,912 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 139.07 -4862.2 15242 -20104 -20104 -0.00053336 -0.00064766 0.00038097 4.3044e+05 2024-05-08 12:15:02,251 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.158713 Performance: 64.198 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:15:07,106 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 140.01 -4587.4 15346 -19933 -19933 -0.00026668 -0.00087624 0.00053336 4.3063e+05 2024-05-08 12:15:23,952 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.164369 Performance: 64.203 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 12:15:30,202 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 140.05 -5242.1 15350 -20592 -20592 -0.00060956 -0.00064766 0.00053336 4.3081e+05 2024-05-08 12:15:45,882 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.159363 Performance: 64.208 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 12:15:51,197 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 140.26 -5207.3 15373 -20580 -20580 -0.00068575 -0.00038097 0.00064766 4.3099e+05 2024-05-08 12:16:07,715 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.174194 Performance: 64.213 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 12:16:13,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 141.39 -5126 15496 -20622 -20622 -0.00051431 -0.00044526 0.00068575 4.3113e+05 2024-05-08 12:16:29,608 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.163845 Performance: 64.218 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 12:16:35,041 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 140.86 -4983 15438 -20421 -20421 -0.00072385 -0.00072385 0.00059051 4.3135e+05 2024-05-08 12:16:50,104 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.167288 Performance: 64.224 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:16:55,884 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 140.66 -4959.4 15416 -20376 -20376 -0.00081909 -0.00084767 0.00068575 4.3154e+05 2024-05-08 12:17:11,299 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.155199 Performance: 64.230 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:17:18,472 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 139.39 -5046 15277 -20323 -20323 -0.0010286 -0.00081909 0.00059051 4.3173e+05 2024-05-08 12:17:34,175 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.171089 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:17:39,245 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 139.62 -5058.2 15302 -20360 -20360 -0.00099053 -0.00080005 0.00087624 4.3193e+05 2024-05-08 12:17:55,780 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.161899 Performance: 64.239 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:18:12,913 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 140.66 -5049.4 15416 -20466 -20466 -0.00080005 -0.00024763 0.0006667 4.3208e+05 2024-05-08 12:18:29,261 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.155589 Performance: 64.233 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:18:41,229 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 138.98 -4746.5 15232 -19979 -19979 -0.00041907 -0.00034288 0.00081909 4.3234e+05 2024-05-08 12:18:57,236 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.136818 Performance: 64.232 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:19:08,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 138.37 -5212.9 15165 -20378 -20378 -0.00071909 -0.00059051 0.00063813 4.3252e+05 2024-05-08 12:19:27,398 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.158384 Performance: 64.228 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:19:39,462 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 140.11 -5051.3 15357 -20408 -20408 -0.00019049 -0.00053336 0.00030478 4.3267e+05 2024-05-08 12:19:55,054 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.165503 Performance: 64.228 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:20:06,613 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 140.67 -5006.3 15418 -20424 -20424 -0.0010001 -0.00051431 0.00036193 4.3283e+05 2024-05-08 12:20:23,683 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.148721 Performance: 64.226 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:20:29,976 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 141.25 -4701.2 15481 -20182 -20182 -0.0007048 -0.00043812 0.00040955 4.3303e+05 2024-05-08 12:20:46,182 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.177074 Performance: 64.230 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:20:53,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 141.57 -4837.9 15516 -20354 -20354 -0.00091434 -0.00049527 0.00053336 4.3319e+05 2024-05-08 12:21:08,881 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.149989 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:21:16,568 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 140.37 -4696.6 15385 -20081 -20081 -0.00038097 -0.00045717 0.00052384 4.334e+05 2024-05-08 12:21:37,977 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.167648 Performance: 64.232 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:21:45,029 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 140.53 -4631.8 15402 -20034 -20034 -0.00045717 -0.00091434 0.00056194 4.3362e+05 2024-05-08 12:22:00,000 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.166948 Performance: 64.237 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 12:22:06,548 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 141.41 -4646.9 15499 -20146 -20146 -0.00099053 -0.00065718 0.00085719 4.3379e+05 2024-05-08 12:22:21,581 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.160634 Performance: 64.242 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:22:27,961 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 144.07 -4497.4 15790 -20288 -20288 -0.00045717 -0.00057146 0.00045717 4.3395e+05 2024-05-08 12:22:43,361 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.149647 Performance: 64.247 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:22:48,890 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 138.53 -4992.4 15183 -20175 -20175 -0.00068575 -0.00087624 0.0007048 4.342e+05 2024-05-08 12:23:04,673 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.161546 Performance: 64.253 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:23:09,911 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 140.55 -4924.2 15404 -20328 -20328 -0.00062861 -0.0006667 0.00052384 4.3433e+05 2024-05-08 12:23:25,176 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.155584 Performance: 64.259 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:23:29,213 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 138.59 -5273.9 15190 -20464 -20464 -0.000781 0.00054289 0.0006667 4.3448e+05 2024-05-08 12:23:46,991 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.144581 Performance: 64.264 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:24:01,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 140.92 -4745 15445 -20190 -20190 -0.00057146 -0.00055241 0.00095243 4.3467e+05 2024-05-08 12:24:16,875 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.167881 Performance: 64.261 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:24:34,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 137.72 -5008.7 15094 -20103 -20103 -0.00056194 -0.00049527 0.00045717 4.3485e+05 2024-05-08 12:24:50,847 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.158756 Performance: 64.254 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:25:03,845 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 143.11 -4676.8 15685 -20362 -20362 -0.00043812 -0.00081909 0.00026192 4.3505e+05 2024-05-08 12:25:19,693 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.164852 Performance: 64.252 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:25:31,634 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 139.92 -4806.2 15336 -20142 -20142 -0.00053336 -0.00045717 0.00030478 4.3526e+05 2024-05-08 12:25:49,968 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.155175 Performance: 64.249 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:25:56,194 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 140.76 -4505.9 15427 -19933 -19933 -0.00062861 -0.00045717 0.00080005 4.3538e+05 2024-05-08 12:26:13,187 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.159172 Performance: 64.253 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:26:20,885 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 138.08 -4872.3 15134 -20006 -20006 -0.00081909 -0.00072861 0.00072385 4.3549e+05 2024-05-08 12:26:38,485 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.156313 Performance: 64.254 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:26:43,741 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 139.37 -4870.2 15276 -20146 -20146 -0.00063813 -0.00053336 0.00068575 4.3567e+05 2024-05-08 12:26:59,762 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.156856 Performance: 64.260 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:27:18,515 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 140.34 -5099 15381 -20480 -20480 -0.0007048 -0.00041907 0.00052384 4.3578e+05 2024-05-08 12:27:35,109 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.157158 Performance: 64.251 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 12:27:40,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 142.37 -4875.5 15604 -20479 -20479 -0.00090481 -0.00053336 0.00058099 4.3591e+05 2024-05-08 12:27:57,024 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.151692 Performance: 64.256 ns/day 0.374 hours/ns 3.719 steps/s 2024-05-08 12:28:02,627 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 140.12 -4754.5 15357 -20112 -20112 -0.00038097 -0.00064766 0.00099053 4.3609e+05 2024-05-08 12:28:18,625 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.152289 Performance: 64.261 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:28:23,765 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 141.98 -4702.8 15561 -20264 -20264 -0.00083814 -0.00032383 0.00093339 4.3629e+05 2024-05-08 12:28:40,048 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.164953 Performance: 64.267 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:28:47,428 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 140.39 -4751.1 15387 -20138 -20138 -0.00055241 -0.00068575 0.00038097 4.3647e+05 2024-05-08 12:29:03,242 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.150066 Performance: 64.270 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:29:08,885 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 141.74 -4611.1 15535 -20146 -20146 -0.00057146 -0.00081909 0.00079052 4.3663e+05 2024-05-08 12:29:24,795 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.147008 Performance: 64.276 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:29:36,791 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 138.95 -5210.1 15229 -20439 -20439 -0.00038097 -0.0010858 0.00026668 4.3677e+05 2024-05-08 12:29:52,658 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.155670 Performance: 64.275 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:30:08,152 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 139.8 -4986.8 15322 -20309 -20309 -0.00041907 -0.00052384 0.00045717 4.3692e+05 2024-05-08 12:30:23,867 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.158293 Performance: 64.271 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:30:37,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 139.12 -5013.1 15247 -20260 -20260 -0.0006048 -0.00068575 0.00047622 4.3709e+05 2024-05-08 12:30:54,135 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.166900 Performance: 64.267 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:31:05,416 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 140.24 -4850.1 15370 -20220 -20220 -0.00055241 -0.0006667 0.00015239 4.3727e+05 2024-05-08 12:31:21,386 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.158168 Performance: 64.267 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:31:31,159 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 141.61 -4575.1 15521 -20096 -20096 -0.00044764 -0.00053336 0.00059051 4.3744e+05 2024-05-08 12:31:46,959 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.153830 Performance: 64.268 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:31:53,780 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 139.45 -5294.4 15284 -20578 -20578 -0.00052384 -0.00080005 0.00027621 4.3757e+05 2024-05-08 12:32:09,549 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.162484 Performance: 64.272 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 12:32:16,242 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 140.29 -4910 15376 -20286 -20286 -0.00032383 -0.00083814 0.00045717 4.3776e+05 2024-05-08 12:32:32,110 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.160285 Performance: 64.277 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:32:39,170 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 139.28 -5002.4 15265 -20267 -20267 -0.00041907 -0.00080005 0.00055241 4.3796e+05 2024-05-08 12:32:55,034 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.156016 Performance: 64.280 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:33:03,156 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 140.3 -4949.4 15377 -20327 -20327 -0.00076195 -0.00083814 0.00076195 4.3812e+05 2024-05-08 12:33:19,864 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.153471 Performance: 64.282 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:33:26,968 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 140.9 -4874.8 15443 -20318 -20318 -0.00040002 -0.00041907 0.00090481 4.3829e+05 2024-05-08 12:33:42,365 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.146507 Performance: 64.287 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:33:48,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 139.54 -4831.3 15293 -20125 -20125 -0.00060956 -0.00072385 0.00041907 4.3846e+05 2024-05-08 12:34:03,298 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.148646 Performance: 64.293 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:34:09,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 140.91 -4845.8 15444 -20290 -20290 -0.00072385 -0.00034288 0.00091434 4.3868e+05 2024-05-08 12:34:25,707 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.147783 Performance: 64.297 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:34:31,994 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 140.93 -4591.4 15446 -20037 -20037 -0.00053336 -0.00024763 0.00045717 4.3883e+05 2024-05-08 12:34:47,453 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.147943 Performance: 64.302 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:35:00,793 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 140.6 -4843.7 15410 -20254 -20254 -0.00043812 -0.00034288 0.00038097 4.3895e+05 2024-05-08 12:35:20,346 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.157412 Performance: 64.296 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:35:33,266 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 138.75 -4900.5 15207 -20108 -20108 -0.00083814 -0.00090481 0.00047622 4.3912e+05 2024-05-08 12:35:49,658 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.161681 Performance: 64.294 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:36:02,605 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 142.28 -4673.8 15594 -20268 -20268 -0.00038097 -0.00053336 9.5243e-05 4.3928e+05 2024-05-08 12:36:19,368 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.157525 Performance: 64.291 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:36:35,332 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 140.21 -5254.4 15367 -20621 -20621 -0.00049527 -0.00095243 0.0006667 4.3943e+05 2024-05-08 12:36:51,673 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.157463 Performance: 64.286 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:37:06,569 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 140.08 -5116.2 15353 -20469 -20469 -0.00027621 -0.00062861 0.00076195 4.3963e+05 2024-05-08 12:37:22,623 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.164268 Performance: 64.282 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:37:34,238 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 140.99 -4811.5 15452 -20264 -20264 -0.00030478 -0.00077147 0.00079052 4.3985e+05 2024-05-08 12:37:50,174 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.152439 Performance: 64.281 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:38:01,407 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 139.14 -5044.3 15250 -20294 -20294 -0.00066194 -0.00076195 0.00034288 4.4001e+05 2024-05-08 12:38:16,726 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.144364 Performance: 64.281 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:38:23,972 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 139.46 -4880.9 15285 -20166 -20166 -0.000781 -0.000781 0.00053336 4.4018e+05 2024-05-08 12:38:40,939 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.154583 Performance: 64.284 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:38:47,696 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 140.82 -4567.1 15434 -20001 -20001 -0.00052384 -0.00045717 0.00026668 4.4038e+05 2024-05-08 12:39:04,331 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.160257 Performance: 64.287 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:39:11,229 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 140.67 -4655.8 15418 -20073 -20073 -0.00055241 -0.00059051 0.00047622 4.4052e+05 2024-05-08 12:39:26,898 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.156512 Performance: 64.291 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:39:33,168 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 138.93 -4854.1 15227 -20082 -20082 -0.00076195 -0.00091434 0.00083814 4.407e+05 2024-05-08 12:39:48,716 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.155763 Performance: 64.296 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:39:54,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 141.81 -4782.5 15542 -20325 -20325 -0.00064766 -0.00083814 0.000781 4.4087e+05 2024-05-08 12:40:10,371 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.150954 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:40:15,956 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 142.82 -4651.8 15653 -20305 -20305 -0.0007429 -0.00041907 0.00087624 4.4102e+05 2024-05-08 12:40:31,576 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.152542 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:40:37,820 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 140.87 -4814.3 15440 -20254 -20254 -0.00068575 -0.00034288 0.00068575 4.4121e+05 2024-05-08 12:40:53,814 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.156203 Performance: 64.311 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:41:11,155 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 139.16 -4529.4 15252 -19782 -19782 -0.00054289 -0.00041431 0.00041907 4.4144e+05 2024-05-08 12:41:26,819 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.156493 Performance: 64.306 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:41:43,846 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 138.19 -4664.7 15146 -19811 -19811 -0.00076195 -0.0007429 0.00053336 4.4162e+05 2024-05-08 12:41:59,646 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.152696 Performance: 64.300 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:42:12,637 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 139.12 -4948.5 15248 -20196 -20196 -0.00030478 -0.00076195 0.00041907 4.4176e+05 2024-05-08 12:42:28,265 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.160221 Performance: 64.298 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:42:41,279 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 138.92 -4999.8 15225 -20225 -20225 -0.00080005 -0.00080005 0.00064766 4.4194e+05 2024-05-08 12:42:56,631 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.159876 Performance: 64.297 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:43:07,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 139.85 -4802.4 15328 -20130 -20130 -0.00040002 -0.0006667 0.00056194 4.4212e+05 2024-05-08 12:43:23,918 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.166381 Performance: 64.296 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:43:29,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 139.77 -4986.9 15319 -20306 -20306 -0.00099053 -0.00085719 0.00057146 4.4226e+05 2024-05-08 12:43:45,961 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.170541 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:44:00,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 138.96 -5079.9 15230 -20310 -20310 -0.0007429 -0.00041907 0.00053336 4.4243e+05 2024-05-08 12:44:20,566 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.153371 Performance: 64.293 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:44:26,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 141.18 -4859.1 15474 -20333 -20333 -0.00045717 -0.00053336 0.00076195 4.4256e+05 2024-05-08 12:44:42,485 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.155318 Performance: 64.298 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:44:48,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 141.14 -4689.6 15470 -20159 -20159 -0.0007048 -0.00016191 0.00068575 4.4274e+05 2024-05-08 12:45:04,516 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.146630 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:45:10,116 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 141.47 -4688 15505 -20193 -20193 -0.00089529 -0.00060956 0.00083814 4.4292e+05 2024-05-08 12:45:26,538 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.132223 Performance: 64.308 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:45:34,178 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 138.65 -5157.5 15196 -20353 -20353 -0.00076195 -0.00059051 0.00087624 4.4302e+05 2024-05-08 12:45:51,740 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.147924 Performance: 64.309 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:45:59,645 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 141.22 -4811.2 15478 -20289 -20289 -0.00062861 -0.00030002 0.00060956 4.4324e+05 2024-05-08 12:46:17,580 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.153200 Performance: 64.310 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:46:25,073 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 141.1 -4656.8 15464 -20121 -20121 -0.0006667 -0.00049527 0.00030478 4.4345e+05 2024-05-08 12:46:40,237 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.152429 Performance: 64.314 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:47:03,321 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 139.31 -5076.2 15269 -20345 -20345 -0.00049527 -0.0007048 0.00068575 4.4358e+05 2024-05-08 12:47:19,032 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.160396 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:47:39,118 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 141.06 -4767 15460 -20227 -20227 -0.00097148 -0.00068575 0.00049527 4.4379e+05 2024-05-08 12:47:54,092 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.152503 Performance: 64.295 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:48:05,289 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 139.09 -4984.7 15244 -20229 -20229 -0.00047622 -0.00053336 0.00064766 4.4395e+05 2024-05-08 12:48:24,185 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.174917 Performance: 64.292 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:48:36,721 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 140.29 -4713.7 15376 -20090 -20090 -0.00057146 -0.00049527 0.00097148 4.4413e+05 2024-05-08 12:48:52,453 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.141478 Performance: 64.290 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:49:00,038 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 140.05 -5106 15349 -20455 -20455 -0.00057622 -0.000781 0.0010286 4.4434e+05 2024-05-08 12:49:16,000 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.139916 Performance: 64.294 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:49:22,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 139.65 -5263.8 15305 -20569 -20569 -0.0006667 -0.00091434 0.00043812 4.4452e+05 2024-05-08 12:49:38,581 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.143480 Performance: 64.298 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:49:44,089 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 138.96 -5122.5 15230 -20352 -20352 -0.00030478 -0.00072385 0.00055241 4.4466e+05 2024-05-08 12:50:02,390 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.143559 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:50:13,383 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 139.56 -5126 15296 -20422 -20422 -0.00047622 -0.00038097 0.00022858 4.4483e+05 2024-05-08 12:50:28,796 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.140746 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:50:40,105 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 140.2 -4836.1 15366 -20202 -20202 -0.00088576 -0.00073814 0.00064766 4.4499e+05 2024-05-08 12:50:55,953 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.155040 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:51:04,032 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 139.84 -4787.8 15327 -20115 -20115 -0.00044764 -0.00060956 0.00045717 4.4517e+05 2024-05-08 12:51:19,680 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.153023 Performance: 64.304 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:51:27,909 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 139.06 -4593.6 15241 -19835 -19835 -0.00081909 -0.00055241 0.00076195 4.4539e+05 2024-05-08 12:51:43,624 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.159901 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:51:51,373 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 140.43 -4626.1 15391 -20017 -20017 -0.00053336 -0.00053336 0.00095243 4.4553e+05 2024-05-08 12:52:07,250 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.165397 Performance: 64.310 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 12:52:21,756 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 140.13 -4642.4 15358 -20000 -20000 -0.00090481 -0.00036193 0.0007048 4.4572e+05 2024-05-08 12:52:37,416 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.143658 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:52:55,345 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 140.63 -4516.2 15414 -19930 -19930 -0.00072385 -0.00045717 0.00022858 4.4589e+05 2024-05-08 12:53:10,444 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.153957 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:53:33,187 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 139.63 -4910.9 15304 -20215 -20215 -0.00045717 -0.00040002 0.00064766 4.4602e+05 2024-05-08 12:53:48,782 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.147967 Performance: 64.290 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:54:03,366 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 139.21 -4975.4 15257 -20233 -20233 -0.00072385 -0.00072385 0.00053336 4.4624e+05 2024-05-08 12:54:19,034 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.158241 Performance: 64.287 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:54:33,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 142.27 -4328.1 15593 -19921 -19921 -0.00057146 -0.00087624 0.00077147 4.4641e+05 2024-05-08 12:54:49,057 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.161793 Performance: 64.284 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:54:57,021 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 140.26 -4685.9 15373 -20059 -20059 -0.00041907 -0.0006667 0.00054289 4.4653e+05 2024-05-08 12:55:12,889 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.153802 Performance: 64.286 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:55:21,828 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 140.19 -4467.4 15365 -19832 -19832 -0.00064766 -0.00062861 0.00057146 4.4671e+05 2024-05-08 12:55:38,044 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.157145 Performance: 64.288 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:55:45,268 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 140.33 -4941.3 15380 -20322 -20322 -0.0007048 -0.00041907 0.00053336 4.4681e+05 2024-05-08 12:56:01,154 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.151442 Performance: 64.292 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:56:09,517 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 139.96 -4759 15340 -20099 -20099 -0.00028573 -0.00083814 0.00057146 4.47e+05 2024-05-08 12:56:25,264 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.158757 Performance: 64.294 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:56:33,966 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 141.53 -4651.5 15511 -20163 -20163 -0.00080005 -0.00062861 0.00044764 4.4716e+05 2024-05-08 12:56:51,539 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.167155 Performance: 64.295 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:56:58,825 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 141.18 -5034.6 15473 -20508 -20508 -0.00036193 -0.00036669 0.00022858 4.473e+05 2024-05-08 12:57:14,119 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.155968 Performance: 64.299 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:57:21,057 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 137.64 -5359.4 15086 -20445 -20445 -0.00028573 -0.00086672 0.00080005 4.4751e+05 2024-05-08 12:57:37,009 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.166267 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:57:44,921 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 139.17 -5096.1 15253 -20349 -20349 -0.00060956 -0.00053336 0.00081909 4.4768e+05 2024-05-08 12:58:00,791 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.159749 Performance: 64.306 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:58:22,319 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 138.78 -5021.6 15210 -20232 -20232 -0.00049527 -0.00053336 0.00051431 4.4789e+05 2024-05-08 12:58:37,651 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.153326 Performance: 64.296 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 12:58:54,169 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 140.12 -5021.7 15358 -20379 -20379 -0.0004905 -0.00057146 0.00083814 4.4805e+05 2024-05-08 12:59:11,287 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.166711 Performance: 64.290 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:59:27,341 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 139.65 -4986.8 15306 -20292 -20292 -0.00049527 -0.00060956 0.00068575 4.4826e+05 2024-05-08 12:59:43,125 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.137434 Performance: 64.285 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 12:59:58,232 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 140.41 -5120.9 15389 -20510 -20510 -0.00060956 -0.00095243 0.00045717 4.4843e+05 2024-05-08 13:00:13,608 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.164392 Performance: 64.282 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:00:24,198 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 138.55 -5337.9 15185 -20523 -20523 -0.00080005 -0.00053336 0.00049527 4.4863e+05 2024-05-08 13:00:40,132 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.167335 Performance: 64.282 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:00:45,136 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 142.32 -4365.6 15598 -19964 -19964 -0.00053336 -0.00011429 0.00049527 4.4882e+05 2024-05-08 13:01:03,118 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.167839 Performance: 64.286 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:01:11,220 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 139.2 -4483.1 15257 -19740 -19740 -0.00049527 -0.00022858 0.0004286 4.4897e+05 2024-05-08 13:01:26,512 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.166082 Performance: 64.289 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:01:33,673 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 140.9 -4456.2 15443 -19899 -19899 -0.00045717 -0.00080005 0.00019049 4.4917e+05 2024-05-08 13:01:49,060 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.156372 Performance: 64.293 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:01:55,560 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 138.08 -4815.3 15134 -19949 -19949 -0.00091434 -0.00083814 0.00046669 4.4928e+05 2024-05-08 13:02:09,904 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.131952 Performance: 64.299 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:02:17,070 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 141.53 -4289.7 15512 -19802 -19802 -0.00086672 -0.00049527 -7.6195e-05 4.4948e+05 2024-05-08 13:02:33,323 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.138040 Performance: 64.302 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:02:44,224 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 139.4 -4856.8 15278 -20135 -20135 -0.00053336 -0.00076195 0.00022858 4.496e+05 2024-05-08 13:02:59,530 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.150605 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:03:07,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 140.54 -4963.7 15404 -20368 -20368 -0.00064766 -0.00089529 0.00015239 4.4973e+05 2024-05-08 13:03:22,814 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.156132 Performance: 64.306 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:03:28,771 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 140.21 -4885.8 15367 -20253 -20253 -0.00057146 -0.00099053 0.00049527 4.4994e+05 2024-05-08 13:03:46,171 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.196029 Performance: 64.310 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:03:52,807 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 140.76 -4309.2 15428 -19737 -19737 -0.00068575 -0.00060956 0.00043812 4.5011e+05 2024-05-08 13:04:08,887 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.157308 Performance: 64.314 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:04:25,570 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 139.32 -4674.1 15270 -19944 -19944 -0.00083814 -0.00041907 0.00060956 4.5024e+05 2024-05-08 13:04:40,889 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.167694 Performance: 64.309 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:04:53,814 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 138.09 -4759 15134 -19893 -19893 -0.00047622 -0.0003143 0.00068575 4.5041e+05 2024-05-08 13:05:09,937 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.158806 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:05:24,828 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 139.24 -4722.8 15261 -19984 -19984 -0.00053336 -0.00030478 0.00061908 4.506e+05 2024-05-08 13:05:40,924 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.157359 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:05:52,718 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 138.8 -4853.1 15213 -20066 -20066 -0.00055241 -0.00053336 0.000781 4.5074e+05 2024-05-08 13:06:11,831 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.170266 Performance: 64.299 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:06:22,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 139.22 -4850.9 15259 -20110 -20110 -0.00030478 -0.00053336 0.00049527 4.5092e+05 2024-05-08 13:06:38,137 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.167739 Performance: 64.299 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:06:43,262 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 140.78 -4593.4 15430 -20023 -20023 -0.00068575 -0.00045717 0.00026668 4.5108e+05 2024-05-08 13:07:00,010 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.161279 Performance: 64.304 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:07:06,075 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 137.93 -4908.6 15117 -20026 -20026 -0.00076195 -0.00064766 0.00060956 4.5123e+05 2024-05-08 13:07:22,426 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.156127 Performance: 64.308 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:07:29,036 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 141.05 -4758.3 15459 -20217 -20217 -0.00047622 -0.00060956 0.00072385 4.5138e+05 2024-05-08 13:07:44,643 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.158895 Performance: 64.313 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:07:50,684 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 138.18 -5214.4 15145 -20359 -20359 -0.00034288 -0.00083814 0.00091434 4.5162e+05 2024-05-08 13:08:06,508 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.159455 Performance: 64.317 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:08:13,717 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 140.62 -5098.5 15412 -20510 -20510 -0.00045717 -0.00041907 0.00047622 4.518e+05 2024-05-08 13:08:29,356 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.154130 Performance: 64.321 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:08:35,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 138.27 -5602 15154 -20756 -20756 -0.00060956 -0.00053336 0.00053336 4.5193e+05 2024-05-08 13:08:52,640 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.158188 Performance: 64.325 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:09:01,529 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 137.74 -5121.5 15096 -20218 -20218 -0.00053336 -0.00038097 0.00055241 4.5217e+05 2024-05-08 13:09:16,842 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.160364 Performance: 64.327 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:09:25,574 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 139.64 -5224.2 15305 -20529 -20529 -0.00057146 -0.00045717 0.00057146 4.5237e+05 2024-05-08 13:09:41,006 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.165333 Performance: 64.330 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:09:47,057 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 140.15 -4923.2 15361 -20284 -20284 -6.667e-05 -0.00057146 0.00053336 4.5251e+05 2024-05-08 13:10:02,411 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.170435 Performance: 64.335 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:10:15,629 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 139.67 -4816.3 15308 -20124 -20124 -0.00045717 -0.00053336 0.00053336 4.527e+05 2024-05-08 13:10:31,417 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.157998 Performance: 64.333 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:10:52,249 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 140.46 -4765.3 15395 -20160 -20160 -0.00034288 -0.00057146 0.00072385 4.5289e+05 2024-05-08 13:11:07,797 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.164595 Performance: 64.324 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:11:21,590 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 141.53 -4835.9 15512 -20348 -20348 -0.00081909 -0.00083814 0.00049527 4.5304e+05 2024-05-08 13:11:37,503 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.162074 Performance: 64.321 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:11:52,074 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 140.03 -4931.8 15348 -20280 -20280 0.00046669 -0.00041907 0.00061908 4.5324e+05 2024-05-08 13:12:07,353 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.153190 Performance: 64.318 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:12:15,982 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 138.91 -4938.7 15224 -20163 -20163 -0.00043812 -0.00038097 0.00072861 4.5343e+05 2024-05-08 13:12:31,123 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.158865 Performance: 64.321 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:12:38,375 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 138.31 -5065.8 15159 -20225 -20225 -0.00045717 -0.00083814 0.00047622 4.5357e+05 2024-05-08 13:12:54,173 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.154988 Performance: 64.325 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:13:00,790 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 139.78 -4913.6 15320 -20234 -20234 -0.00057146 -0.00080005 0.00056194 4.5373e+05 2024-05-08 13:13:15,820 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.145473 Performance: 64.330 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:13:21,334 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 138.6 -4779.7 15190 -19970 -19970 -0.00068575 -0.00062861 0.00072385 4.5397e+05 2024-05-08 13:13:36,214 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.172612 Performance: 64.336 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:13:41,864 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 141.35 -4740.2 15492 -20233 -20233 -0.00038097 -0.00045717 0.00045717 4.5411e+05 2024-05-08 13:13:57,329 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.155487 Performance: 64.341 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:14:03,434 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 138.61 -5232.6 15192 -20425 -20425 -0.00017144 -0.00098101 0.00037145 4.5429e+05 2024-05-08 13:14:18,893 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.157650 Performance: 64.346 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:14:24,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 142.33 -4486.3 15599 -20085 -20085 -0.00013334 -0.00053336 0.0004286 4.5443e+05 2024-05-08 13:14:40,157 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.144499 Performance: 64.352 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:14:46,679 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 139.49 -4761.5 15288 -20050 -20050 -0.00060956 -0.00068575 0.00041907 4.546e+05 2024-05-08 13:15:02,590 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.158475 Performance: 64.356 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:15:11,527 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 140.84 -4269.1 15436 -19705 -19705 -0.00041907 -0.00083814 0.00072385 4.5481e+05 2024-05-08 13:15:26,920 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.153836 Performance: 64.358 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:15:39,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 140.49 -4802.1 15397 -20199 -20199 -0.00015239 -0.00072385 0.00081909 4.5494e+05 2024-05-08 13:15:58,177 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.165246 Performance: 64.354 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:16:12,411 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 140.13 -4516.8 15359 -19876 -19876 -0.00072385 -0.00076195 0.00080005 4.5515e+05 2024-05-08 13:16:30,585 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.145590 Performance: 64.349 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:16:47,485 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 138.91 -4892.4 15225 -20118 -20118 0.00026668 -0.00030478 0.00083814 4.5527e+05 2024-05-08 13:17:02,650 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.147896 Performance: 64.344 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:17:17,237 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 140.18 -4652.2 15364 -20016 -20016 -0.0006667 -0.00049527 0.00083814 4.5546e+05 2024-05-08 13:17:32,343 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.175362 Performance: 64.341 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:17:44,908 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 137.27 -5060.8 15045 -20106 -20106 -0.00015239 -0.00087624 0.00060956 4.5565e+05 2024-05-08 13:18:00,892 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.161362 Performance: 64.340 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:18:06,731 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 139.15 -4817.4 15251 -20068 -20068 -0.00022858 -0.0006667 0.00045717 4.558e+05 2024-05-08 13:18:22,369 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.155306 Performance: 64.345 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:18:29,983 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 139.28 -4833 15265 -20098 -20098 -7.6195e-05 -0.00072385 0.00051431 4.5594e+05 2024-05-08 13:18:45,894 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.162863 Performance: 64.348 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:18:50,816 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 140.73 -4891.6 15424 -20315 -20315 -0.00040002 -0.0003143 0.00034288 4.5611e+05 2024-05-08 13:19:09,226 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.157434 Performance: 64.351 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:19:20,703 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 138.34 -4855.3 15162 -20018 -20018 -0.00063813 -0.00087624 0.00049527 4.563e+05 2024-05-08 13:19:35,961 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.143679 Performance: 64.351 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:19:44,633 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 141.53 -4361.8 15512 -19873 -19873 -0.00049527 -0.00068575 0.00055241 4.5645e+05 2024-05-08 13:20:02,086 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.137954 Performance: 64.352 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:20:07,749 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 142.35 -4243 15601 -19844 -19844 -0.0007429 -0.0010286 0.0010096 4.5666e+05 2024-05-08 13:20:24,004 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.159837 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:20:29,601 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 140.59 -4821.5 15409 -20231 -20231 -0.00057146 -0.00038097 0.00063813 4.568e+05 2024-05-08 13:20:45,577 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.155190 Performance: 64.361 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:20:50,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 140.76 -4842.6 15427 -20270 -20270 -0.0007048 -0.00033335 0.00073337 4.5697e+05 2024-05-08 13:21:08,265 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.161680 Performance: 64.365 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:21:14,839 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 139.01 -4883.7 15236 -20119 -20119 -0.00030478 -0.00085719 0.00051431 4.5714e+05 2024-05-08 13:21:30,243 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.152958 Performance: 64.370 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:21:39,255 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 140.85 -4815 15437 -20252 -20252 -0.00044764 -0.00059527 0.000781 4.5734e+05 2024-05-08 13:21:54,906 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.152035 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:22:09,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 138.74 -5042.8 15206 -20249 -20249 -0.00059051 -0.0006667 0.00083338 4.5751e+05 2024-05-08 13:22:24,953 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.154651 Performance: 64.369 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:22:39,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 138.95 -4933 15229 -20162 -20162 -0.00081909 -0.00060956 0.00081909 4.5768e+05 2024-05-08 13:22:55,030 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.158112 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:23:07,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 139.32 -4859.2 15270 -20129 -20129 -0.00088576 -0.00099053 0.00057146 4.5785e+05 2024-05-08 13:23:23,854 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.149421 Performance: 64.364 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:23:40,328 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 139.94 -5049.9 15337 -20387 -20387 -0.00053336 -0.00083814 0.00072385 4.5803e+05 2024-05-08 13:23:55,807 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.152431 Performance: 64.359 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:24:10,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 140.24 -4727.9 15371 -20099 -20099 -0.00057146 -0.00064766 0.00058099 4.5824e+05 2024-05-08 13:24:26,246 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.168067 Performance: 64.356 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:24:33,553 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 140.89 -4859.7 15441 -20301 -20301 -0.00053336 -0.00050479 0.00053336 4.5835e+05 2024-05-08 13:24:49,307 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.162997 Performance: 64.360 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:24:55,519 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 140.39 -4867.6 15387 -20254 -20254 -0.00085719 -0.00022858 0.00072385 4.5854e+05 2024-05-08 13:25:11,221 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.154780 Performance: 64.364 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:25:17,993 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 140.19 -4742.3 15365 -20107 -20107 -0.00060956 -0.0007429 0.00053336 4.5871e+05 2024-05-08 13:25:33,611 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.152743 Performance: 64.368 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:25:38,339 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 140.33 -4833 15380 -20213 -20213 -0.00028097 -0.00069528 0.00045717 4.5891e+05 2024-05-08 13:25:56,640 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.145024 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:26:05,116 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 138.43 -5513.3 15172 -20686 -20686 -0.00049527 -0.00072385 0.00091434 4.5911e+05 2024-05-08 13:26:20,754 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.151893 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:26:30,974 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 138.74 -5174.7 15206 -20381 -20381 -0.00068575 -0.000881 0.00091434 4.5932e+05 2024-05-08 13:26:48,275 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.154971 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:26:55,644 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 140.61 -4935.4 15411 -20346 -20346 -0.00087624 -0.00060956 0.00084767 4.5946e+05 2024-05-08 13:27:11,914 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.151015 Performance: 64.377 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:27:18,913 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 140.38 -4768.2 15386 -20154 -20154 -0.00099053 -0.00060956 0.00049527 4.5968e+05 2024-05-08 13:27:34,978 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.151069 Performance: 64.380 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:27:54,259 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 139.51 -5251.5 15291 -20542 -20542 -0.00057146 -0.0007048 0.00068575 4.5982e+05 2024-05-08 13:28:10,522 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.142680 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:28:26,296 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 138.03 -5402.1 15128 -20530 -20530 -0.00068575 -0.00067623 0.00051431 4.6004e+05 2024-05-08 13:28:41,670 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.135547 Performance: 64.368 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:29:08,037 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 141.04 -4885.6 15458 -20344 -20344 -0.00047622 -0.00076195 0.00060956 4.6021e+05 2024-05-08 13:29:24,089 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.155734 Performance: 64.354 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:29:35,441 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 139.68 -5287.1 15310 -20597 -20597 -0.00045717 -0.00059051 0.00072385 4.6036e+05 2024-05-08 13:29:54,326 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.148892 Performance: 64.351 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:30:08,298 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 142.07 -4807.1 15571 -20379 -20379 -0.00038097 -0.0007048 0.00060956 4.6057e+05 2024-05-08 13:30:23,837 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.166247 Performance: 64.348 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:30:30,040 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 140.06 -5357.4 15351 -20708 -20708 -9.5243e-05 -0.00094291 0.00049527 4.6074e+05 2024-05-08 13:30:45,334 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.162583 Performance: 64.353 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:30:49,590 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 139.99 -5136.5 15343 -20480 -20480 -0.00060956 -0.00049527 0.00038097 4.609e+05 2024-05-08 13:31:08,021 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.162927 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:31:14,858 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 138.63 -5324.6 15194 -20519 -20519 -0.00041907 -0.00081909 0.00083814 4.6116e+05 2024-05-08 13:31:30,218 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.161229 Performance: 64.361 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:31:37,452 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 141.03 -5078.9 15457 -20536 -20536 -0.00049527 -0.00062861 7.6195e-05 4.6133e+05 2024-05-08 13:31:52,871 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.158755 Performance: 64.365 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:32:03,699 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 141.08 -4958.3 15462 -20421 -20421 -0.00080005 -0.00059051 0.00059051 4.6149e+05 2024-05-08 13:32:18,975 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.166113 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:32:25,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 141.13 -5183.3 15468 -20652 -20652 -0.00032383 -0.0006667 0.00049527 4.6167e+05 2024-05-08 13:32:41,473 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.157504 Performance: 64.370 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:32:49,963 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 140.11 -5068.7 15357 -20425 -20425 -0.00069528 -0.00059051 0.00057146 4.6189e+05 2024-05-08 13:33:05,836 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.166484 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:33:15,830 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 142.25 -4592.7 15591 -20183 -20183 -0.00026668 -0.00091434 0.00054289 4.6212e+05 2024-05-08 13:33:31,549 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.164513 Performance: 64.373 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:33:39,735 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 141.32 -4898.7 15489 -20388 -20388 -0.0006667 -0.00073337 0.00064289 4.6228e+05 2024-05-08 13:33:55,525 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.160857 Performance: 64.376 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:34:02,605 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 140.69 -5198.1 15419 -20618 -20618 -0.00051431 -0.00038097 0.000781 4.6246e+05 2024-05-08 13:34:18,661 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.168793 Performance: 64.379 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:34:25,525 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 141.2 -4931.3 15475 -20407 -20407 -0.00060956 -0.00041907 0.00089529 4.6265e+05 2024-05-08 13:34:41,456 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.161049 Performance: 64.383 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:34:46,861 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 138.92 -5226.7 15226 -20453 -20453 -0.00045717 -0.00053336 0.00032859 4.6285e+05 2024-05-08 13:35:02,946 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.158107 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:35:09,989 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 140.08 -5396.5 15353 -20750 -20750 -7.6195e-05 -0.00056194 0.00071433 4.6299e+05 2024-05-08 13:35:25,402 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.161762 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:35:31,948 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 139.75 -5406.9 15317 -20724 -20724 -0.00041907 -0.00045717 0.000781 4.6321e+05 2024-05-08 13:35:50,631 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.155940 Performance: 64.394 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:36:08,463 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 139.6 -5259 15300 -20559 -20559 -0.0006667 -0.00049527 0.00015239 4.6342e+05 2024-05-08 13:36:24,031 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.165928 Performance: 64.387 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:36:35,449 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 139.6 -5560.3 15301 -20861 -20861 -0.00041907 -7.6195e-05 0.00061908 4.6362e+05 2024-05-08 13:36:51,973 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.151235 Performance: 64.386 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:37:08,556 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 142.33 -5381 15600 -20981 -20981 -0.00019049 -0.0007429 0.00072385 4.6376e+05 2024-05-08 13:37:29,526 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.156304 Performance: 64.377 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:37:44,434 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 139.92 -5581.1 15335 -20916 -20916 -0.00068575 -0.00078576 0.00041907 4.6398e+05 2024-05-08 13:37:59,580 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.135306 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:38:11,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 142.95 -4902.5 15668 -20570 -20570 -0.00049527 -0.00043812 0.00060956 4.6418e+05 2024-05-08 13:38:26,152 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.184156 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:38:31,668 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 140.08 -5490.1 15353 -20843 -20843 -1.9049e-05 -0.00049527 0.00040002 4.6435e+05 2024-05-08 13:38:47,156 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.139426 Performance: 64.379 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:38:55,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 140.89 -5318 15442 -20760 -20760 0.00011429 -0.00072385 0.0006667 4.646e+05 2024-05-08 13:39:10,922 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.130951 Performance: 64.382 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:40:07,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 140.42 -5635 15390 -21025 -21025 -0.00034288 -0.00018096 0.00030478 4.6473e+05 2024-05-08 13:40:23,203 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.151945 Performance: 64.340 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:40:34,463 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 139.78 -5278 15320 -20598 -20598 -0.00035716 -0.00060956 0.00091434 4.6502e+05 2024-05-08 13:40:50,292 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.145429 Performance: 64.340 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:40:59,713 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 138.23 -5662.1 15151 -20813 -20813 -0.00045717 -0.00053813 0.00030478 4.6518e+05 2024-05-08 13:41:15,700 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.149115 Performance: 64.341 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:41:23,318 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 138.24 -5356.4 15152 -20508 -20508 -0.00038097 -0.0007048 0.00032383 4.6542e+05 2024-05-08 13:41:39,496 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.159355 Performance: 64.344 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:41:48,145 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 138.26 -5344.2 15153 -20497 -20497 -0.00060956 -0.0007429 0.00065718 4.6565e+05 2024-05-08 13:42:03,614 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.154977 Performance: 64.347 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:42:18,182 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 138.95 -5209 15229 -20438 -20438 -0.00028573 -0.00076195 0.00054289 4.6582e+05 2024-05-08 13:42:33,900 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.155854 Performance: 64.343 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:42:45,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 138.36 -5356.1 15165 -20521 -20521 -0.00060956 -0.00030478 0.00049527 4.6604e+05 2024-05-08 13:43:07,013 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.163329 Performance: 64.338 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:43:18,481 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 136.36 -5343.5 14945 -20288 -20288 -0.00020954 -0.00064766 0.00060956 4.6622e+05 2024-05-08 13:43:34,018 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.160755 Performance: 64.338 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:43:46,572 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 141.05 -4643.2 15459 -20102 -20102 -0.00060956 -0.00064766 0.00041907 4.664e+05 2024-05-08 13:44:02,576 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.151833 Performance: 64.336 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:44:13,479 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 139.24 -4943.1 15261 -20204 -20204 -0.00015239 -0.00083814 0.00076195 4.6655e+05 2024-05-08 13:44:28,787 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.140131 Performance: 64.337 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:44:34,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 140.47 -4887.1 15396 -20283 -20283 -0.00034288 -0.00054289 0.00028573 4.6673e+05 2024-05-08 13:44:50,587 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.145219 Performance: 64.341 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:44:58,901 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 141.71 -4527.8 15531 -20059 -20059 -0.00053336 -0.00076195 0.00057146 4.6697e+05 2024-05-08 13:45:14,512 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.149790 Performance: 64.344 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:45:20,892 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 140.21 -4659.6 15368 -20027 -20027 -0.00040002 -0.00045717 0.00038097 4.6714e+05 2024-05-08 13:45:36,888 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.145172 Performance: 64.348 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:45:43,643 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 139.36 -4663 15275 -19938 -19938 -0.00053336 -0.00072385 0.00091434 4.6734e+05 2024-05-08 13:46:00,717 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.158236 Performance: 64.351 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:46:07,035 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 141.2 -4566.3 15476 -20042 -20042 -0.00022858 -0.00053336 0.00060956 4.6751e+05 2024-05-08 13:46:23,060 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.152953 Performance: 64.355 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:46:27,071 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 139.19 -5017 15256 -20273 -20273 -0.00021906 -0.00053336 0.00056194 4.6766e+05 2024-05-08 13:46:45,288 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.167548 Performance: 64.359 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:46:51,449 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 141.27 -4702.2 15483 -20186 -20186 -0.00032859 -0.00053336 0.00076195 4.6788e+05 2024-05-08 13:47:06,750 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.160690 Performance: 64.364 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:47:13,751 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 139.76 -4920.7 15318 -20239 -20239 -0.00037145 -0.00030478 0.00034288 4.6803e+05 2024-05-08 13:47:31,517 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.150953 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:47:49,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 141.58 -4718.7 15517 -20236 -20236 -0.00010477 -0.00068575 0.00054289 4.682e+05 2024-05-08 13:48:04,612 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.159368 Performance: 64.360 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:48:16,313 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 140.81 -4878.5 15433 -20312 -20312 -0.00041907 -0.00083814 0.00041907 4.6836e+05 2024-05-08 13:48:31,843 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.156588 Performance: 64.360 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:48:46,414 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 140.51 -4852.9 15400 -20253 -20253 -0.00043812 -0.00045717 0.00081909 4.6851e+05 2024-05-08 13:49:02,417 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.155674 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:49:17,942 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 139.09 -4870.5 15244 -20115 -20115 -0.00045717 -0.00076195 0.00011429 4.687e+05 2024-05-08 13:49:33,396 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.153966 Performance: 64.353 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:49:42,861 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 141.87 -4917.3 15549 -20466 -20466 -0.00053336 -0.00070004 0.00045717 4.6883e+05 2024-05-08 13:50:01,280 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.171269 Performance: 64.352 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:50:08,244 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 141.98 -5202 15561 -20763 -20763 -0.00053336 -0.000781 0.00026668 4.6904e+05 2024-05-08 13:50:23,425 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.155711 Performance: 64.356 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:50:29,921 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 140.89 -4926.3 15442 -20369 -20369 -0.00020954 -0.00041907 0.00053336 4.6921e+05 2024-05-08 13:50:45,204 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.157590 Performance: 64.361 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:50:48,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 139.6 -4863.2 15301 -20164 -20164 -0.00046669 -0.00069528 0.00091434 4.6941e+05 2024-05-08 13:51:06,689 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.156085 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:51:15,425 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 140.1 -4740.3 15355 -20095 -20095 -0.00055241 7.6195e-05 0.00064766 4.6956e+05 2024-05-08 13:51:31,709 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.153723 Performance: 64.367 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:51:38,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 140.82 -4816.7 15434 -20251 -20251 -0.00065718 -0.00057146 0.00063813 4.6971e+05 2024-05-08 13:51:54,309 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.150206 Performance: 64.371 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:52:04,898 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 139.73 -5090.2 15315 -20405 -20405 -0.00043812 -0.0007429 0.00027621 4.6991e+05 2024-05-08 13:52:20,291 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.151674 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:52:32,068 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 139.54 -5018.4 15294 -20312 -20312 -3.8097e-05 -0.00060956 0.00017144 4.7008e+05 2024-05-08 13:52:47,475 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.163792 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:52:55,912 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 140.57 -4885.5 15407 -20292 -20292 -0.00059051 -0.00054289 0.00068575 4.7025e+05 2024-05-08 13:53:11,534 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.160770 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:53:17,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 139.63 -4845.9 15303 -20149 -20149 -0.00015239 -0.00087624 0.00047622 4.7042e+05 2024-05-08 13:53:33,225 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.156508 Performance: 64.379 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:53:45,167 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 138.6 -5099.9 15191 -20291 -20291 -0.00054289 -0.00038097 0.0007429 4.7065e+05 2024-05-08 13:54:01,522 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.143321 Performance: 64.378 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:54:19,471 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 139.93 -4996.5 15337 -20334 -20334 -0.00053336 -0.00022858 0.00068575 4.7084e+05 2024-05-08 13:54:35,306 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.168720 Performance: 64.371 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:54:45,874 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 139.04 -4930.6 15239 -20170 -20170 -0.00045717 -0.00047622 0.000781 4.7107e+05 2024-05-08 13:55:02,392 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.151364 Performance: 64.371 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:55:14,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 141.82 -4696 15544 -20240 -20240 -0.00046669 -0.00060956 0.00045717 4.7123e+05 2024-05-08 13:55:30,398 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.151678 Performance: 64.370 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:55:36,621 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 140.84 -4830.9 15436 -20267 -20267 -0.00055241 -0.00036193 0.00045717 4.7139e+05 2024-05-08 13:55:52,286 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.155731 Performance: 64.375 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:55:58,679 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 141.6 -4874.4 15519 -20393 -20393 0.00022858 -0.000781 0.00093339 4.7156e+05 2024-05-08 13:56:14,321 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.155600 Performance: 64.379 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:56:20,697 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 139.02 -5072.6 15237 -20310 -20310 -7.6195e-05 -0.00047622 0.00081909 4.7174e+05 2024-05-08 13:56:36,236 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.157767 Performance: 64.383 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:56:41,638 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 140.37 -5080.7 15385 -20466 -20466 -0.00071433 -0.00046669 0.00060956 4.719e+05 2024-05-08 13:56:59,276 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.156757 Performance: 64.387 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:57:06,574 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 141.2 -5087.8 15476 -20563 -20563 -0.00041907 -0.00053336 0.00049527 4.7209e+05 2024-05-08 13:57:22,570 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.149861 Performance: 64.390 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:57:29,924 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 139.95 -5346.6 15338 -20685 -20685 -0.00057146 -0.00083814 0.00045717 4.7227e+05 2024-05-08 13:57:46,604 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.145396 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:57:57,212 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 140.93 -5017.2 15446 -20463 -20463 -0.00043812 -0.00068575 0.00059051 4.7244e+05 2024-05-08 13:58:12,722 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.154594 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:58:19,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 138.35 -5342.4 15163 -20505 -20505 -0.0006667 -0.00095243 0.00089529 4.726e+05 2024-05-08 13:58:34,908 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.145298 Performance: 64.397 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:58:44,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 140.55 -5087 15404 -20491 -20491 -0.00045717 -0.00099053 0.0006667 4.7277e+05 2024-05-08 13:59:00,687 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.152271 Performance: 64.398 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:59:12,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 138.68 -5493.9 15200 -20693 -20693 -0.00076195 -0.00076195 0.00030478 4.7293e+05 2024-05-08 13:59:28,566 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.149190 Performance: 64.397 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:59:45,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 142.24 -4998.5 15590 -20589 -20589 -0.0007048 -0.00034288 0.00093339 4.7311e+05 2024-05-08 14:00:00,794 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.162954 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 14:00:12,056 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 142.07 -4961.2 15571 -20532 -20532 -0.00053336 -0.00062861 0.00076195 4.7334e+05 2024-05-08 14:00:27,646 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.164567 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 14:00:39,081 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 141.1 -5052 15465 -20517 -20517 -0.00030478 -0.00065718 0.00025716 4.7352e+05 2024-05-08 14:00:54,728 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.154806 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 14:01:02,846 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 141.23 -5310.1 15479 -20789 -20789 -0.00083814 -0.00064766 0.00047622 4.7367e+05 2024-05-08 14:01:18,608 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.157989 Performance: 64.395 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 14:01:22,723 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 138.04 -5758 15129 -20887 -20887 -0.00083814 -0.00068575 0.00045717 4.7381e+05 2024-05-08 14:01:40,485 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.154854 Performance: 64.400 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 14:01:47,227 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 140.88 -5105.3 15440 -20545 -20545 -0.00022858 -0.00032383 0.00057146 4.7405e+05 2024-05-08 14:02:03,450 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.152390 Performance: 64.403 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 14:02:08,480 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 138.73 -5039.8 15205 -20245 -20245 -0.00068575 -0.00072385 0.00057146 4.7425e+05 2024-05-08 14:02:26,506 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.142018 Performance: 64.406 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 14:02:32,204 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 140.66 -5371.5 15416 -20787 -20787 -0.00036193 -0.00051431 0.00045717 4.7439e+05 2024-05-08 14:02:47,688 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.149176 Performance: 64.412 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:02:53,284 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 141.06 -5110.6 15461 -20571 -20571 -0.0001381 -0.00072385 0.00060956 4.7461e+05 2024-05-08 14:03:09,593 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.155942 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:03:15,607 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 138.16 -5469.8 15142 -20612 -20612 0.00022858 -0.00037145 0.00057146 4.7479e+05 2024-05-08 14:03:31,291 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.147442 Performance: 64.421 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:03:36,758 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 139.23 -5244.9 15260 -20504 -20504 -0.00071433 -0.00044764 0.00049527 4.7497e+05 2024-05-08 14:03:52,419 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.159206 Performance: 64.426 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:03:58,545 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 141.42 -5150.4 15500 -20651 -20651 -0.00026668 -0.0007048 0.00071433 4.7514e+05 2024-05-08 14:04:14,045 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.158384 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:04:33,245 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 140.55 -5198.1 15405 -20603 -20603 -4.7622e-05 -0.00091434 0.00041907 4.7531e+05 2024-05-08 14:04:48,146 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.153790 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:05:01,259 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 140.13 -4978.6 15359 -20338 -20338 -0.00072385 -0.00034288 0.00053336 4.7555e+05 2024-05-08 14:05:17,697 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.173581 Performance: 64.421 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:05:33,411 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 140.53 -4909.8 15402 -20312 -20312 -0.00068575 -0.00059051 0.0007048 4.7572e+05 2024-05-08 14:05:48,794 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.152548 Performance: 64.418 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:05:57,697 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 138.6 -5141.6 15191 -20332 -20332 -0.00038097 -0.0010096 0.00050955 4.7594e+05 2024-05-08 14:06:16,998 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.166174 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:06:31,421 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 141.37 -4725.6 15495 -20220 -20220 -0.00011429 -0.00041907 0.00087624 4.7607e+05 2024-05-08 14:06:47,588 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.146959 Performance: 64.413 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:06:51,736 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 139.12 -5060.8 15248 -20309 -20309 -0.00053336 -0.00072385 0.00061908 4.7625e+05 2024-05-08 14:07:10,026 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.148001 Performance: 64.417 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:07:15,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 140.8 -5051.5 15432 -20484 -20484 -0.00049527 -0.00024763 0.00055241 4.7644e+05 2024-05-08 14:07:30,825 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.155666 Performance: 64.422 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:07:35,842 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 139.44 -4988.4 15283 -20272 -20272 -0.00063813 -0.00039526 0.00028573 4.7665e+05 2024-05-08 14:07:53,655 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.148360 Performance: 64.426 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:08:00,948 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 141.35 -4846.3 15492 -20338 -20338 -0.00084767 -0.00032383 0.00076195 4.7682e+05 2024-05-08 14:08:15,845 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.153239 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:08:27,569 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 140.29 -4755.5 15376 -20132 -20132 -0.00049527 -0.00062861 0.00043812 4.7697e+05 2024-05-08 14:08:43,101 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.158341 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:08:49,374 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 141.63 -4686.7 15522 -20209 -20209 -0.00038097 -0.00085719 0.00045717 4.772e+05 2024-05-08 14:09:05,297 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.151979 Performance: 64.434 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:09:11,233 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 138.08 -5029.6 15134 -20164 -20164 -0.00068575 -0.00054289 0.00053813 4.774e+05 2024-05-08 14:09:26,836 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.160563 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:09:33,033 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 139.21 -4703.8 15258 -19961 -19961 -0.0006667 -0.00051431 -0.00021906 4.7759e+05 2024-05-08 14:09:48,266 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.160358 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:09:52,744 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 139.93 -4768 15337 -20105 -20105 -0.00068575 -0.00079052 0.00053336 4.7773e+05 2024-05-08 14:10:15,337 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.158098 Performance: 64.443 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:10:28,102 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 140 -4577.2 15344 -19921 -19921 -0.00034288 -0.00068099 0.00051431 4.7791e+05 2024-05-08 14:10:43,481 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.143287 Performance: 64.442 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:11:02,165 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 138.05 -4943.3 15131 -20074 -20074 -0.00068575 -0.00045717 0.00051431 4.7812e+05 2024-05-08 14:11:17,751 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.166753 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:11:31,000 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 140.68 -4440.7 15419 -19860 -19860 -0.00062861 -0.00030478 0.00064766 4.7829e+05 2024-05-08 14:11:48,286 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.158085 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:11:59,519 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 141.69 -4693.7 15530 -20223 -20223 -0.00043812 -0.00038097 -9.5243e-05 4.7841e+05 2024-05-08 14:12:14,930 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.142853 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:12:19,174 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 141.58 -4495.9 15517 -20013 -20013 -0.00049527 -0.00081909 0.00038097 4.7858e+05 2024-05-08 14:12:36,847 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.158076 Performance: 64.437 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:12:41,813 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 139.98 -4519.3 15342 -19862 -19862 -0.00057146 -0.00045717 0.00030478 4.7877e+05 2024-05-08 14:12:57,537 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.162401 Performance: 64.442 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:13:05,954 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 141.61 -4593.2 15520 -20113 -20113 -0.00060956 -0.00050479 -0.00040002 4.7893e+05 2024-05-08 14:13:22,194 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.155482 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:13:26,155 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 138.76 -4956.4 15209 -20165 -20165 -0.00055241 -0.00055241 0.00064766 4.7912e+05 2024-05-08 14:13:44,173 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.158552 Performance: 64.448 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:13:49,537 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 141.3 -4643 15486 -20129 -20129 -0.00051431 -0.0007048 0.00060003 4.7923e+05 2024-05-08 14:14:05,393 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.161994 Performance: 64.453 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:14:11,373 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 137.69 -5101.7 15091 -20193 -20193 -0.00080005 -0.00060956 0.00083814 4.7943e+05 2024-05-08 14:14:27,754 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.159456 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:14:38,144 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 139.13 -5165.8 15249 -20414 -20414 -0.00053336 -0.00087624 0.00037145 4.7964e+05 2024-05-08 14:14:53,216 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.151366 Performance: 64.459 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:15:02,135 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 142.65 -4674.3 15635 -20309 -20309 -0.00091434 -0.00072861 0.0003143 4.7985e+05 2024-05-08 14:15:18,467 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.153327 Performance: 64.460 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:15:27,901 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 139.37 -5206.8 15276 -20482 -20482 -0.00047622 -0.00040002 0.00052384 4.7998e+05 2024-05-08 14:15:43,517 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.145637 Performance: 64.462 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:16:04,933 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 139.27 -4717.4 15264 -19981 -19981 -0.00057146 -0.00026668 0.00056194 4.8018e+05 2024-05-08 14:16:20,257 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.168619 Performance: 64.453 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:16:37,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 138.45 -5027.6 15175 -20202 -20202 -0.00038097 -0.00076195 0.00053336 4.803e+05 2024-05-08 14:16:54,215 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.155603 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:17:19,526 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 137.32 -5208.8 15051 -20260 -20260 -0.00060956 -0.000781 3.8097e-05 4.8045e+05 2024-05-08 14:17:34,624 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.161743 Performance: 64.434 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:17:48,647 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 139.75 -5170.9 15316 -20487 -20487 -0.00054289 -0.00068575 0.00030478 4.8063e+05 2024-05-08 14:18:04,648 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.161653 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:18:15,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 139.2 -5159.1 15256 -20415 -20415 -0.00045717 -0.00023811 0.00043336 4.8081e+05 2024-05-08 14:18:31,501 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.145964 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:18:37,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 138.7 -5116.5 15201 -20318 -20318 -0.00038097 -0.00083814 0.00076195 4.8098e+05 2024-05-08 14:18:53,129 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.141924 Performance: 64.436 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:18:56,949 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 138.39 -5434.1 15168 -20602 -20602 -0.00013334 -0.00079052 0.00053336 4.8114e+05 2024-05-08 14:19:14,631 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.148723 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:19:20,193 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 140.4 -5275.7 15388 -20664 -20664 -0.00080005 -0.00095243 0.00015239 4.8137e+05 2024-05-08 14:19:36,269 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.166789 Performance: 64.445 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:19:42,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 138.92 -5534.8 15226 -20761 -20761 -0.00049527 -0.00059051 0.00038097 4.8152e+05 2024-05-08 14:19:58,541 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.167985 Performance: 64.449 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:20:06,874 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 140.9 -5073.1 15442 -20516 -20516 -0.00064766 -0.00034288 0.00015239 4.8176e+05 2024-05-08 14:20:22,336 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.163421 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:20:26,318 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 140.62 -5132.4 15412 -20545 -20545 -0.00041907 -0.00024763 0.00045717 4.819e+05 2024-05-08 14:20:43,952 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.162096 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:20:50,507 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 141.14 -4781 15469 -20251 -20251 -0.00060956 -0.00045717 0.00048574 4.8215e+05 2024-05-08 14:21:06,750 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.165805 Performance: 64.460 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:21:14,129 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 140.02 -4838.2 15347 -20185 -20185 -0.00041907 -0.00045717 0.00038097 4.8233e+05 2024-05-08 14:21:29,723 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.147791 Performance: 64.464 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:21:35,782 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 139.94 -5171.1 15338 -20509 -20509 -0.00043812 -0.00091434 0.0006667 4.8249e+05 2024-05-08 14:21:53,227 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.160640 Performance: 64.467 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:21:58,653 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 138.66 -5187 15197 -20385 -20385 -0.0004286 -0.0007048 0.00034288 4.8267e+05 2024-05-08 14:22:14,226 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.158447 Performance: 64.472 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:22:28,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 140.95 -5119.8 15449 -20568 -20568 -0.00083814 -0.00052384 0.0006667 4.8281e+05 2024-05-08 14:22:44,060 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.153309 Performance: 64.469 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:22:53,633 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 140.58 -5088.6 15408 -20496 -20496 -0.00051431 -0.00051431 0.00057146 4.8297e+05 2024-05-08 14:23:14,778 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.157102 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:23:30,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 138.79 -4894.2 15212 -20106 -20106 -0.00069528 -0.00099053 0.00093339 4.8318e+05 2024-05-08 14:23:46,851 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.147700 Performance: 64.461 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:24:04,040 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 139.05 -4857.1 15240 -20097 -20097 -0.00064766 -0.00030478 0.00049527 4.8336e+05 2024-05-08 14:24:24,065 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.144359 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:24:34,610 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 139.32 -5411.2 15270 -20681 -20681 -0.00041907 -0.00060956 0.00072385 4.835e+05 2024-05-08 14:24:50,438 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.153376 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:24:55,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 142.38 -4481.4 15605 -20087 -20087 -0.00082862 -0.00045717 0.00024763 4.8374e+05 2024-05-08 14:25:11,732 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.155384 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:25:17,320 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 140.22 -4866.4 15368 -20235 -20235 -0.00055241 -0.0006667 0.00062384 4.8389e+05 2024-05-08 14:25:32,983 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.152119 Performance: 64.462 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:25:39,228 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 140.76 -4964.1 15427 -20391 -20391 -0.00087624 -0.00057146 0.00045717 4.8406e+05 2024-05-08 14:25:54,844 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.150047 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:26:02,609 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 137.86 -4966.1 15109 -20075 -20075 -0.00087624 -0.00040002 -6.667e-05 4.8428e+05 2024-05-08 14:26:19,803 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.165058 Performance: 64.468 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:26:25,638 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 139.88 -4672.2 15331 -20003 -20003 -0.00049527 -0.00020954 0.00045717 4.8445e+05 2024-05-08 14:26:41,180 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.163004 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:26:46,743 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 140.01 -4831.4 15345 -20177 -20177 -0.00047622 -0.0007048 0.00073337 4.8459e+05 2024-05-08 14:27:02,932 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.152424 Performance: 64.477 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:27:08,215 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 140.18 -4931.9 15364 -20296 -20296 -0.00019049 -0.00061908 0.00079052 4.8478e+05 2024-05-08 14:27:23,520 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.154496 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:27:29,873 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 136.95 -5237.5 15010 -20247 -20247 -0.00049527 -0.00045717 0.0002524 4.8495e+05 2024-05-08 14:27:44,890 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.146275 Performance: 64.488 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:27:50,355 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 140.53 -4709.7 15402 -20112 -20112 -0.00045717 -0.00085719 0.00055241 4.8513e+05 2024-05-08 14:28:06,189 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.178996 Performance: 64.492 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:28:18,607 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 138.04 -5043.8 15130 -20173 -20173 -0.00068575 -0.00036193 0.00051431 4.8527e+05 2024-05-08 14:28:34,707 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.156050 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:28:50,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 139.75 -4853.4 15317 -20170 -20170 -0.00034288 -0.00040002 0.00043812 4.8548e+05 2024-05-08 14:29:06,062 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.170436 Performance: 64.487 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:29:20,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 138.13 -4881.5 15140 -20021 -20021 -0.00028573 -0.00057146 0.00080005 4.8569e+05 2024-05-08 14:29:36,328 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.162794 Performance: 64.484 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:29:47,234 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 138.08 -5005.7 15134 -20139 -20139 -0.00026668 -0.00030478 0.00049527 4.858e+05 2024-05-08 14:30:03,441 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.154394 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:30:15,030 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 140.09 -4952.6 15354 -20307 -20307 -0.00041907 -0.00068575 0.00060003 4.8595e+05 2024-05-08 14:30:30,701 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.155268 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:30:36,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 141.15 -4755.4 15470 -20225 -20225 -0.00064766 -0.00062861 0.00045717 4.8609e+05 2024-05-08 14:30:52,510 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.150684 Performance: 64.487 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:31:01,341 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 140.5 -4691.3 15399 -20091 -20091 -0.00072385 -0.00038097 0.00034288 4.8625e+05 2024-05-08 14:31:17,134 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.156302 Performance: 64.489 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:31:22,468 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 139.38 -5018.4 15276 -20294 -20294 -0.00072385 -0.00037145 0.00049527 4.8643e+05 2024-05-08 14:31:38,566 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.149796 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:31:44,858 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 140.6 -5026.3 15410 -20436 -20436 -0.00076195 -0.00057146 0.00053336 4.8658e+05 2024-05-08 14:32:00,486 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.148282 Performance: 64.498 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:32:09,258 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 142.62 -4649.1 15631 -20280 -20280 -0.00049527 -0.00060956 0.0003143 4.8675e+05 2024-05-08 14:32:25,449 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.154660 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:32:30,981 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 138.33 -4907.5 15162 -20069 -20069 -0.00053336 -0.00045717 0.00053336 4.8691e+05 2024-05-08 14:32:46,940 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.166182 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:32:53,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 140.95 -4599.3 15448 -20047 -20047 -0.00053336 -0.00057146 0.00064766 4.8704e+05 2024-05-08 14:33:08,089 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.158834 Performance: 64.510 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:33:14,443 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 138.17 -4737.7 15144 -19882 -19882 -0.00096196 -0.00051431 0.00090481 4.8724e+05 2024-05-08 14:33:29,955 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.166200 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:33:48,122 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 139.26 -4623.4 15263 -19887 -19887 -0.00085719 -0.00085719 0.00051431 4.8743e+05 2024-05-08 14:34:04,006 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.145079 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:34:17,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 139.27 -4550.8 15264 -19814 -19814 -0.0007429 -0.00076195 0.00095243 4.876e+05 2024-05-08 14:34:32,937 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.161288 Performance: 64.506 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:34:45,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 141.33 -4334 15490 -19824 -19824 -0.0004286 -0.00055241 0.0006667 4.8775e+05 2024-05-08 14:35:01,094 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.157270 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:35:13,514 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 139.74 -4465.9 15316 -19782 -19782 -0.00091434 -0.00076195 0.00032383 4.8794e+05 2024-05-08 14:35:29,277 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.149279 Performance: 64.503 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:35:42,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 140.12 -4430.2 15358 -19788 -19788 -0.00043812 -0.00034288 0.00034288 4.8814e+05 2024-05-08 14:35:59,367 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.144048 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:36:05,649 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 141.09 -4488.6 15464 -19953 -19953 -0.00075242 -0.00045717 0.00076195 4.8831e+05 2024-05-08 14:36:21,636 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.144567 Performance: 64.504 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:36:28,650 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 137.82 -5063.4 15106 -20169 -20169 -0.00057146 -0.00038097 0.00057146 4.8847e+05 2024-05-08 14:36:44,616 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.151477 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:36:50,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 139.4 -4643.2 15279 -19922 -19922 -0.00081909 -0.00091434 0.00064766 4.8868e+05 2024-05-08 14:37:06,723 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.142244 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:37:15,005 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 139.88 -4521.3 15331 -19852 -19852 -0.00040955 -0.00062861 0.00049527 4.8879e+05 2024-05-08 14:37:30,816 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.149364 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:37:39,508 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 140.53 -4788.4 15402 -20190 -20190 -0.00059051 -0.00036193 0.00022858 4.8893e+05 2024-05-08 14:37:55,820 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.166190 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:38:00,730 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 138.61 -4835.4 15192 -20027 -20027 -0.00032383 -0.000781 0.00045717 4.8908e+05 2024-05-08 14:38:18,402 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.160977 Performance: 64.520 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:38:26,935 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 140.86 -4444.9 15439 -19884 -19884 -0.00060956 -0.00057146 0.00067147 4.8927e+05 2024-05-08 14:38:42,473 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.155196 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:38:49,514 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 140.46 -4665.3 15395 -20060 -20060 -0.00076195 -0.00049527 0.00094291 4.8944e+05 2024-05-08 14:39:04,976 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.161768 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:39:10,760 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 139.15 -5055.1 15251 -20306 -20306 -0.00076195 -0.00082862 0.00034288 4.8958e+05 2024-05-08 14:39:26,180 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.193166 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:39:31,877 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 141.21 -4690 15477 -20167 -20167 -0.00095243 -0.00076195 0.00091434 4.8977e+05 2024-05-08 14:39:47,922 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.158264 Performance: 64.535 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:40:01,139 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 139.84 -4979.6 15327 -20306 -20306 -0.00057146 -0.00060956 0.00064766 4.8997e+05 2024-05-08 14:40:17,330 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.153279 Performance: 64.533 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:40:37,837 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 141.2 -4831.9 15475 -20307 -20307 -0.00064766 -0.0007048 0.00076195 4.9017e+05 2024-05-08 14:40:53,116 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.156112 Performance: 64.525 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:41:05,485 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 138.51 -4807.1 15181 -19988 -19988 -0.00058099 -0.00097148 0.00058099 4.9036e+05 2024-05-08 14:41:20,953 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.162970 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:41:33,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 139.5 -4994.7 15289 -20284 -20284 -0.00022858 -0.00068575 0.00045717 4.905e+05 2024-05-08 14:41:49,029 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.145040 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:41:55,008 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 140.03 -4903.4 15348 -20251 -20251 -0.00043812 -0.00064766 0.00040002 4.9072e+05 2024-05-08 14:42:10,845 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.149726 Performance: 64.527 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:42:19,505 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 139.12 -4968.1 15247 -20215 -20215 -0.00093339 -0.00076195 0.00038097 4.9088e+05 2024-05-08 14:42:35,115 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.142512 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:42:44,125 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 140.53 -4847.5 15402 -20250 -20250 -0.00085719 -0.00075242 0.00044764 4.9104e+05 2024-05-08 14:42:59,581 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.149842 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:43:07,108 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 141.01 -4709.9 15455 -20165 -20165 -0.0004286 -0.00099053 0.00051431 4.9126e+05 2024-05-08 14:43:22,720 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.143433 Performance: 64.535 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:43:30,766 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 140.62 -4952.3 15412 -20365 -20365 -0.00053336 -0.00060956 0.00072385 4.9145e+05 2024-05-08 14:43:47,123 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.145937 Performance: 64.537 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:44:37,911 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 140.48 -4823 15397 -20220 -20220 -0.00076195 -0.00059051 0.0007429 4.9164e+05 2024-05-08 14:44:52,820 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.161597 Performance: 64.502 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:44:58,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 139.85 -5083.2 15328 -20411 -20411 -0.0004286 -0.00030478 0.00039526 4.9179e+05 2024-05-08 14:45:14,351 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.162234 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:45:28,173 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 139.3 -4899.9 15267 -20167 -20167 -0.00083814 -0.00041907 0.00060956 4.9194e+05 2024-05-08 14:45:44,082 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.162885 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:45:57,615 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 140.58 -4886.9 15407 -20294 -20294 -0.00038097 -0.00060956 0.0006667 4.9205e+05 2024-05-08 14:46:15,541 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.145142 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:46:23,549 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 138.39 -5260.9 15168 -20429 -20429 -0.00056194 -0.00079052 0.00062861 4.9222e+05 2024-05-08 14:46:40,997 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.162727 Performance: 64.502 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:46:51,899 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 140.67 -4880.1 15418 -20298 -20298 -0.00059051 -0.00095243 0.00064766 4.9238e+05 2024-05-08 14:47:09,221 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.150873 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:47:20,218 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 140.34 -4588.7 15381 -19970 -19970 -0.00068575 -0.00081909 0.00068575 4.926e+05 2024-05-08 14:47:36,289 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.167741 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:47:40,519 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 140.6 -4714.6 15410 -20125 -20125 -0.00068575 -0.00091434 0.00080005 4.9275e+05 2024-05-08 14:47:57,571 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.163531 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:48:03,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 141.01 -4606.1 15455 -20061 -20061 -0.00055241 -0.00045717 0.00087624 4.9293e+05 2024-05-08 14:48:20,664 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.164017 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:48:29,352 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 140.93 -4762.4 15446 -20209 -20209 -0.00083814 -0.00068575 0.00057146 4.9311e+05 2024-05-08 14:48:45,203 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.158102 Performance: 64.510 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:49:00,095 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 140.42 -4734.7 15390 -20124 -20124 -0.00041907 -0.00044764 0.00061908 4.9324e+05 2024-05-08 14:49:16,190 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.166177 Performance: 64.506 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:49:20,545 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 139.6 -4624.6 15300 -19925 -19925 -0.00072385 -0.00049527 0.00046669 4.9343e+05 2024-05-08 14:49:38,244 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.169846 Performance: 64.511 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:49:44,619 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 138.93 -4781.9 15227 -20009 -20009 -0.00040002 -0.00089529 0.00048098 4.9365e+05 2024-05-08 14:49:59,740 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.167817 Performance: 64.515 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:50:08,506 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 137.92 -4833.1 15116 -19949 -19949 -0.00045717 -0.00083814 0.00088576 4.9384e+05 2024-05-08 14:50:23,306 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.154628 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:50:32,074 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 136.43 -4966.7 14953 -19920 -19920 -0.00038097 -0.00083814 0.00045717 4.9401e+05 2024-05-08 14:50:47,548 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.153130 Performance: 64.520 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:51:03,597 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 140.52 -4574 15401 -19975 -19975 -0.00083814 -0.00075719 0.00034288 4.9416e+05 2024-05-08 14:51:19,026 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.158169 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:51:34,575 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 141.57 -4504.3 15516 -20021 -20021 -0.00051431 -0.00028573 0.00044288 4.9435e+05 2024-05-08 14:51:52,288 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.818341 Performance: 64.510 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:52:05,254 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 138.37 -4813.6 15166 -19980 -19980 -0.00083814 -0.000781 0.00083338 4.9449e+05 2024-05-08 14:52:20,835 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.146668 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:52:36,045 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 140.8 -4534.5 15432 -19966 -19966 -0.00080005 -0.00040002 0.000781 4.9467e+05 2024-05-08 14:52:51,213 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.158560 Performance: 64.506 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:53:00,756 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 136.63 -5225.2 14974 -20200 -20200 -0.00045717 -0.00091434 0.0007048 4.9485e+05 2024-05-08 14:53:15,865 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.152854 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:53:21,571 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 139.5 -4741.8 15289 -20031 -20031 -0.00055241 -0.00038097 0.00060003 4.9502e+05 2024-05-08 14:53:37,114 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.163693 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:53:42,944 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 138.31 -4816.5 15158 -19975 -19975 -0.00060956 -0.00034288 0.00060956 4.9522e+05 2024-05-08 14:53:58,326 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.154413 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:54:04,225 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 138.58 -4719.5 15189 -19908 -19908 -0.00045717 -0.00034764 0.00059051 4.9537e+05 2024-05-08 14:54:19,663 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.160232 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:54:23,337 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 142.68 -4382.7 15638 -20021 -20021 -0.00081909 -0.00072385 0.00045717 4.955e+05 2024-05-08 14:54:40,747 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.153784 Performance: 64.527 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:54:48,637 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 139.55 -4508.9 15294 -19803 -19803 -0.00030478 -0.00085719 0.0007048 4.9571e+05 2024-05-08 14:55:03,979 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.149520 Performance: 64.530 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:55:14,328 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 139.43 -4802.6 15282 -20084 -20084 -0.00059051 -0.00072385 0.00026668 4.9587e+05 2024-05-08 14:55:29,266 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.157924 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:55:38,323 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 139.48 -4549.4 15287 -19836 -19836 -0.00068575 -0.00068575 0.00057146 4.9603e+05 2024-05-08 14:55:54,227 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.165603 Performance: 64.533 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:56:01,982 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 141.13 -4553.9 15468 -20022 -20022 -0.00060956 -0.00049527 0.00064766 4.9623e+05 2024-05-08 14:56:17,920 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.155951 Performance: 64.536 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:56:39,704 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 141.74 -4497.4 15535 -20032 -20032 -0.00045717 -0.00052384 0.00069528 4.9641e+05 2024-05-08 14:56:56,081 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.159126 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:57:15,878 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 139.71 -4608.5 15313 -19921 -19921 -0.00045717 -0.00030478 0.00038097 4.9659e+05 2024-05-08 14:57:31,858 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.160060 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:57:53,964 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 138.39 -4655.2 15168 -19823 -19823 -0.00057146 -0.00081909 0.00040002 4.9677e+05 2024-05-08 14:58:09,569 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.160657 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:58:21,416 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 139.52 -4748.3 15291 -20040 -20040 -0.00087624 -0.00080005 0.00050479 4.9693e+05 2024-05-08 14:58:36,223 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.186385 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:58:49,276 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 140.68 -4663.3 15418 -20082 -20082 -0.00068575 -0.0007429 0.00053336 4.9706e+05 2024-05-08 14:59:04,931 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.159716 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:59:13,500 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 140.16 -4706.9 15362 -20069 -20069 -0.00080005 -0.00043812 0.00060956 4.9723e+05 2024-05-08 14:59:29,007 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.156916 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:59:38,992 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 139.5 -4693.2 15290 -19983 -19983 -0.00026668 -0.00060956 0.00097625 4.9744e+05 2024-05-08 14:59:57,361 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.157785 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:00:02,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 140.88 -4534.8 15440 -19975 -19975 -0.00028573 -0.00068575 0.00061908 4.9757e+05 2024-05-08 15:00:18,536 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.143996 Performance: 64.513 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:00:24,531 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 138.13 -5122.9 15139 -20262 -20262 -0.00059051 -0.00043812 0.00015239 4.9768e+05 2024-05-08 15:00:40,378 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.155774 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:00:48,359 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 139.44 -5133.7 15282 -20416 -20416 -0.00045717 -0.00034288 0.00041907 4.9787e+05 2024-05-08 15:01:03,026 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.150698 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:01:11,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 140.97 -4630.4 15450 -20081 -20081 -0.00041907 -0.00059527 0.00038097 4.9805e+05 2024-05-08 15:01:27,906 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.146623 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:01:37,123 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 139.25 -4727.6 15261 -19989 -19989 -0.00038097 -0.00055241 3.8097e-05 4.9824e+05 2024-05-08 15:01:52,324 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.149175 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:01:56,917 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 139.87 -4684 15329 -20013 -20013 -0.00057622 -0.00089529 7.6195e-05 4.9848e+05 2024-05-08 15:02:13,267 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.152462 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:02:30,956 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 139.89 -4903.8 15332 -20236 -20236 -0.00053336 -0.00086672 0.00038097 4.9857e+05 2024-05-08 15:02:46,291 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.170136 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:02:58,381 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 140.75 -4631.3 15426 -20057 -20057 -0.00080005 -0.00062861 0.00040955 4.9878e+05 2024-05-08 15:03:13,906 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.149129 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:03:31,639 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 140.88 -4453 15440 -19893 -19893 -0.00087624 -0.00057146 0.00040002 4.9898e+05 2024-05-08 15:03:46,763 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.158516 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:04:00,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 137.82 -4919.5 15105 -20025 -20025 -0.00020954 -0.00030478 -0.00015239 4.9914e+05 2024-05-08 15:04:15,842 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.164984 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:04:27,032 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 140.12 -4958.9 15357 -20316 -20316 -0.00027621 -0.00083814 0.00045717 4.9935e+05 2024-05-08 15:04:42,785 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.157689 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:04:51,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 140.01 -4922.6 15345 -20268 -20268 -0.00043812 -0.00057146 0.00053336 4.995e+05 2024-05-08 15:05:07,554 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.155476 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:05:12,236 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 142.15 -4481.7 15580 -20062 -20062 -0.00060956 -0.00045717 0.00053336 4.9962e+05 2024-05-08 15:05:30,518 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.159806 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:05:41,845 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 139.92 -4591.4 15335 -19926 -19926 -0.00011429 -0.00041907 0.00076195 4.9983e+05 2024-05-08 15:05:57,562 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.147732 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:06:06,085 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 138.81 -4945.4 15214 -20160 -20160 -0.00057146 -0.00060956 0.00043812 5.0005e+05 2024-05-08 15:06:22,178 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.150540 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:06:28,565 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 140.66 -4629.5 15417 -20046 -20046 -0.00060956 -0.00053336 0.00041907 5.002e+05 2024-05-08 15:06:44,251 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.152780 Performance: 64.527 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:06:50,882 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 140.23 -4784.3 15369 -20153 -20153 -0.00022858 -0.000781 0.00041907 5.0038e+05 2024-05-08 15:07:07,380 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.161725 Performance: 64.530 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:07:13,145 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 139.65 -4974.4 15305 -20280 -20280 -0.00060956 -0.0004286 0.00041907 5.0054e+05 2024-05-08 15:07:30,430 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.157511 Performance: 64.533 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:07:37,816 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 139.5 -4932.1 15289 -20221 -20221 -0.00038097 -0.00047622 0.00064766 5.0073e+05 2024-05-08 15:07:53,474 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.150510 Performance: 64.536 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:08:12,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 139.41 -5278.8 15280 -20558 -20558 -0.00057146 -0.00069528 0.00053336 5.0089e+05 2024-05-08 15:08:28,723 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.156659 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:08:41,878 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 140.05 -5023.5 15349 -20373 -20373 -0.00071433 -0.00076195 0.00060956 5.011e+05 2024-05-08 15:08:57,853 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.151731 Performance: 64.527 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:09:11,542 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 139.82 -4926.6 15325 -20251 -20251 -0.00015239 -0.00091434 0.00069528 5.0126e+05 2024-05-08 15:09:27,225 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.155294 Performance: 64.525 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:09:37,284 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 142.53 -4604.8 15622 -20226 -20226 -0.00083814 -0.00034288 0.00022858 5.015e+05 2024-05-08 15:09:55,766 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.144348 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:10:08,601 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 139.27 -5264.7 15265 -20529 -20529 -0.00060956 -0.00055717 0.00045717 5.0167e+05 2024-05-08 15:10:24,568 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.158735 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:10:31,319 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 139.4 -4853.4 15279 -20132 -20132 -0.00045717 -0.00059051 0.00041907 5.0185e+05 2024-05-08 15:10:47,426 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.157019 Performance: 64.525 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:10:54,149 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 140.5 -4825.5 15399 -20224 -20224 -0.00079052 -0.00091434 -0.00019049 5.0202e+05 2024-05-08 15:11:10,794 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.154617 Performance: 64.528 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:11:16,923 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 140.69 -4666.1 15420 -20086 -20086 -0.00091434 -0.00045717 0.00045241 5.0219e+05 2024-05-08 15:11:32,883 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.157447 Performance: 64.532 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:11:38,363 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 139.44 -4730.2 15283 -20013 -20013 -0.00085719 -0.00076195 0.00041907 5.0234e+05 2024-05-08 15:11:53,723 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.153698 Performance: 64.537 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:12:00,277 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 141.01 -4354.3 15455 -19810 -19810 -0.00060956 -0.00045717 0.00011429 5.0255e+05 2024-05-08 15:12:16,550 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.145434 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:12:22,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 137.91 -5120.3 15115 -20235 -20235 -0.00044764 -0.00064766 0.00019049 5.0272e+05 2024-05-08 15:12:38,954 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.145416 Performance: 64.544 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:12:43,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 140.54 -4638.6 15404 -20042 -20042 -0.00045717 -0.00054289 0.00046669 5.0288e+05 2024-05-08 15:13:01,249 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.151467 Performance: 64.548 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:13:09,447 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 141.77 -4689.1 15539 -20228 -20228 -0.00076195 -0.00097148 0.00038097 5.0309e+05 2024-05-08 15:13:24,799 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.142856 Performance: 64.551 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:13:31,462 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 143.26 -4420.3 15701 -20121 -20121 -0.00040002 -0.00057146 0.00049527 5.0323e+05 2024-05-08 15:13:47,234 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.152263 Performance: 64.554 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:14:01,176 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 139.61 -4657.2 15301 -19959 -19959 -0.0007048 -0.00040002 0.0003143 5.0341e+05 2024-05-08 15:14:16,356 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.158794 Performance: 64.552 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:14:23,380 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 140.8 -4542.4 15432 -19975 -19975 -3.8097e-05 -0.00068575 0.00038097 5.0356e+05 2024-05-08 15:14:38,753 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.153745 Performance: 64.556 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:14:51,687 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 140.04 -4833.4 15349 -20182 -20182 -0.00060003 -0.00057146 0.00049527 5.0371e+05 2024-05-08 15:15:14,349 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.144053 Performance: 64.548 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:15:21,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 140.11 -4851.6 15357 -20208 -20208 -0.00041907 -0.00087624 0.00049527 5.0386e+05 2024-05-08 15:15:37,353 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.151750 Performance: 64.552 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:15:49,983 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 139.82 -4551.5 15324 -19876 -19876 -0.00082386 -0.00052384 0.00033811 5.0407e+05 2024-05-08 15:16:05,791 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.158308 Performance: 64.550 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:16:11,521 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 140.65 -4605.7 15416 -20021 -20021 0 -0.00023811 0.00029525 5.0421e+05 2024-05-08 15:16:27,208 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.157471 Performance: 64.555 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:16:33,296 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 140.3 -4627 15378 -20004 -20004 -0.00087624 -0.00041907 0.00045717 5.0442e+05 2024-05-08 15:16:48,729 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.156719 Performance: 64.559 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:16:55,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 139.61 -5048.5 15301 -20350 -20350 -0.00062861 -0.00034764 0.00076195 5.0458e+05 2024-05-08 15:17:12,030 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.164456 Performance: 64.562 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:17:18,524 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 141.99 -5029.8 15563 -20592 -20592 -0.00026668 -0.00053336 0.00081909 5.0476e+05 2024-05-08 15:17:36,354 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.158337 Performance: 64.564 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:17:41,832 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 138.29 -5231.9 15157 -20388 -20388 -0.00087624 -0.00064766 0.00041907 5.0489e+05 2024-05-08 15:17:57,297 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.162742 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:18:02,598 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 140.73 -4928.1 15424 -20352 -20352 -0.00076195 -0.00030478 0.00076195 5.0514e+05 2024-05-08 15:18:18,211 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.160112 Performance: 64.574 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:18:22,196 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 140.71 -4811.2 15422 -20233 -20233 -0.00057146 -0.00062861 0.00030478 5.0528e+05 2024-05-08 15:18:39,435 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.150345 Performance: 64.579 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:18:46,030 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 139.05 -4973.7 15240 -20214 -20214 -0.00076195 -0.00026668 9.5243e-05 5.0549e+05 2024-05-08 15:19:01,988 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.154882 Performance: 64.583 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:19:09,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 141.28 -4772.7 15484 -20257 -20257 -0.0007429 -0.00071433 0.00057146 5.0562e+05 2024-05-08 15:19:24,502 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.156680 Performance: 64.586 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:19:30,856 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 141.13 -4923.2 15468 -20391 -20391 -0.00064766 -0.00068575 0.00024763 5.0577e+05 2024-05-08 15:19:46,121 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.174482 Performance: 64.591 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:19:52,146 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 139.52 -5220.3 15291 -20512 -20512 -0.00045717 -0.00036193 0.00072385 5.0594e+05 2024-05-08 15:20:07,752 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.139744 Performance: 64.595 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:20:13,672 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 139.41 -5076.8 15280 -20356 -20356 -0.00038097 -0.00071433 0.00083814 5.061e+05 2024-05-08 15:20:29,157 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.138246 Performance: 64.600 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:20:38,632 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 142.04 -4740 15568 -20308 -20308 -0.0007429 -0.00051431 0.00075242 5.063e+05 2024-05-08 15:20:54,337 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.149127 Performance: 64.601 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:21:01,251 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 139.55 -4957.7 15295 -20253 -20253 -0.00059051 -0.00036193 0.00034288 5.0645e+05 2024-05-08 15:21:17,080 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.149238 Performance: 64.604 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:21:23,547 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 139.82 -4840.9 15325 -20166 -20166 -0.00026668 -0.00026668 0.00040002 5.0663e+05 2024-05-08 15:21:39,268 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.158275 Performance: 64.608 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:21:45,404 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 136.78 -5565.4 14991 -20557 -20557 -0.00051431 -0.0007048 0.00036193 5.0674e+05 2024-05-08 15:22:01,242 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.149810 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:22:08,983 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 138.51 -5198.9 15181 -20380 -20380 0.00019049 -0.00045717 0.00084767 5.0697e+05 2024-05-08 15:22:24,898 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.146001 Performance: 64.615 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:22:32,267 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 139.41 -5157.2 15280 -20437 -20437 -0.00045717 -0.00057146 0.00029525 5.0717e+05 2024-05-08 15:22:48,072 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.151518 Performance: 64.618 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:22:54,707 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 139.95 -5052.9 15339 -20392 -20392 -0.00057146 -0.00073337 0.00057146 5.0735e+05 2024-05-08 15:23:10,425 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.151364 Performance: 64.622 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:23:17,011 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 139.3 -4935.5 15267 -20202 -20202 -0.00028573 -0.00060956 0.00057146 5.0757e+05 2024-05-08 15:23:32,949 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.154491 Performance: 64.625 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:23:50,372 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 139.07 -4967.3 15242 -20209 -20209 -0.00079052 -0.00072385 -0.00022858 5.0771e+05 2024-05-08 15:24:06,288 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.162400 Performance: 64.620 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:24:18,356 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 140.42 -4820.6 15390 -20211 -20211 -0.00048574 -0.00090481 0.00013334 5.0786e+05 2024-05-08 15:24:34,681 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.162545 Performance: 64.618 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:24:41,667 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 140.55 -4858 15405 -20263 -20263 -0.00080005 -0.00068575 0.00045717 5.0803e+05 2024-05-08 15:24:57,725 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.151538 Performance: 64.621 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:25:05,283 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 141.3 -4488.1 15486 -19974 -19974 -0.00045717 -0.00095243 0.00062861 5.0819e+05 2024-05-08 15:25:21,388 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.149344 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:25:27,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 139.94 -4555.8 15338 -19893 -19893 -0.00030478 -0.00049527 0.00045717 5.0834e+05 2024-05-08 15:25:43,526 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.158319 Performance: 64.628 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:25:54,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 141.18 -4414.1 15474 -19888 -19888 -0.00087624 -0.00076195 0.00038097 5.0853e+05 2024-05-08 15:26:10,374 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.150895 Performance: 64.628 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:26:17,956 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 141.41 -4529.6 15499 -20029 -20029 -0.00072385 -0.00068575 0.00032383 5.087e+05 2024-05-08 15:26:33,791 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.157928 Performance: 64.631 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:26:43,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 138.54 -4601.7 15185 -19786 -19786 -0.0010667 -0.00049527 0.00034288 5.0883e+05 2024-05-08 15:26:59,400 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.161176 Performance: 64.632 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:27:05,774 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 140.17 -4626.6 15363 -19990 -19990 -0.00038097 -0.00072385 0.0010572 5.0899e+05 2024-05-08 15:27:21,482 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.156263 Performance: 64.635 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:27:30,028 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 138.96 -4952.9 15230 -20183 -20183 -0.00080957 -0.00099053 0.00045717 5.0911e+05 2024-05-08 15:27:46,168 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.187830 Performance: 64.637 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 15:27:52,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 139.34 -4910.6 15272 -20183 -20183 -0.00043812 -0.00095243 9.5243e-05 5.0931e+05 2024-05-08 15:28:08,356 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.158830 Performance: 64.641 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 15:28:14,826 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 138.82 -4858.2 15215 -20073 -20073 -0.00022858 -0.00032383 0.00053336 5.0945e+05 2024-05-08 15:28:30,280 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.156800 Performance: 64.645 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 15:28:36,129 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 140.43 -4496 15391 -19887 -19887 -0.00034288 -0.00089529 0.00019049 5.0968e+05 2024-05-08 15:28:51,625 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.152047 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 15:29:00,660 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 139.13 -4773.5 15249 -20023 -20023 -0.00060956 -0.00083814 0.00024763 5.0978e+05 2024-05-08 15:29:16,607 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.154674 Performance: 64.651 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 15:29:20,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 139.11 -4702.9 15246 -19949 -19949 -0.00038097 -0.00038097 -0.0003143 5.0994e+05 2024-05-08 15:29:38,242 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.158390 Performance: 64.656 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:29:44,953 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 140.19 -4572.8 15365 -19938 -19938 -0.00053336 -0.00062861 0.00011429 5.1015e+05 2024-05-08 15:30:00,260 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.152749 Performance: 64.659 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:30:08,839 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 139.1 -4529.2 15245 -19774 -19774 -0.00081909 -0.00058099 0.00057146 5.1026e+05 2024-05-08 15:30:23,948 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.154886 Performance: 64.662 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:30:31,856 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 139.3 -4187.6 15268 -19455 -19455 -0.00030478 -0.00068575 0.0006667 5.1046e+05 2024-05-08 15:30:46,632 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.149961 Performance: 64.665 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:30:59,643 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 139.03 -4475.8 15238 -19714 -19714 -0.0010096 -0.00055241 0.00038097 5.1063e+05 2024-05-08 15:31:14,904 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.155072 Performance: 64.664 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:31:26,416 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 139.87 -4272.8 15330 -19603 -19603 -0.00060956 -0.000781 0.00053336 5.1083e+05 2024-05-08 15:31:41,623 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.152678 Performance: 64.664 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:31:49,493 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 139.27 -4441.1 15264 -19705 -19705 -0.0010382 -0.00032383 0.00032383 5.1096e+05 2024-05-08 15:32:04,954 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.162097 Performance: 64.667 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:32:11,338 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 141.07 -4320.8 15462 -19782 -19782 -0.00064766 -0.00020954 0.00030478 5.1114e+05 2024-05-08 15:32:28,608 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.165433 Performance: 64.670 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 15:32:35,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 140.88 -4224 15441 -19665 -19665 -0.0010096 -0.00011429 0.00034288 5.1135e+05 2024-05-08 15:32:50,921 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.152574 Performance: 64.673 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:33:03,447 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 139.95 -4911.8 15339 -20250 -20250 -0.00045717 -0.00072385 0.00089529 5.1144e+05 2024-05-08 15:33:18,666 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.158368 Performance: 64.672 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:33:26,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 142.54 -4436.6 15623 -20059 -20059 -0.00083814 -0.00020954 0.00026668 5.1162e+05 2024-05-08 15:33:42,270 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.160653 Performance: 64.675 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:33:48,892 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 140.1 -4907.8 15355 -20263 -20263 -0.00060956 -0.00076195 0.00091434 5.1175e+05 2024-05-08 15:34:04,391 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.152310 Performance: 64.679 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:34:13,077 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 137.33 -5065.9 15052 -20118 -20118 -0.00072385 -0.00049527 0.00011429 5.1195e+05 2024-05-08 15:34:28,610 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.165222 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:34:36,204 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 139.36 -4831.7 15274 -20106 -20106 -0.00060003 -0.00085719 0.00017144 5.121e+05 2024-05-08 15:34:52,055 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.157513 Performance: 64.684 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:34:59,438 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 140.03 -4886.2 15347 -20233 -20233 -0.00072385 -0.00083814 0.00030478 5.1227e+05 2024-05-08 15:35:15,418 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.158716 Performance: 64.687 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 15:35:22,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 139.69 -4768.7 15311 -20079 -20079 -0.00030478 -0.00030478 0.00062384 5.1247e+05 2024-05-08 15:35:39,075 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.168329 Performance: 64.689 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:35:47,064 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 140.17 -4713.2 15363 -20076 -20076 -0.00068575 -0.00053336 0.00057146 5.1261e+05 2024-05-08 15:36:02,526 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.159365 Performance: 64.692 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:36:11,403 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 140.17 -4810.4 15363 -20173 -20173 -0.00056194 -0.0007048 0.00030478 5.1277e+05 2024-05-08 15:36:27,365 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.153059 Performance: 64.694 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:36:37,059 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 138.83 -5034.8 15215 -20250 -20250 -0.00040002 -0.00089529 0.00059051 5.1296e+05 2024-05-08 15:36:53,111 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.153065 Performance: 64.694 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:37:00,069 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 141.49 -5006.3 15508 -20514 -20514 -0.00047622 -0.00041907 0.00038097 5.1313e+05 2024-05-08 15:37:15,833 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.165644 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:37:23,561 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 138.61 -4992.5 15192 -20184 -20184 -0.00072385 -0.00059051 0.00093339 5.134e+05 2024-05-08 15:37:42,685 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.163065 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:37:49,900 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 139.9 -5190.7 15333 -20524 -20524 -0.00091434 -0.00041907 0.00024287 5.135e+05 2024-05-08 15:38:07,089 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.160855 Performance: 64.700 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:38:13,855 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 140.16 -5060.7 15362 -20422 -20422 -0.00069528 -0.00076195 0.00049527 5.1371e+05 2024-05-08 15:38:29,812 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.163739 Performance: 64.703 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 15:38:35,967 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 140.01 -4829.4 15346 -20175 -20175 -0.00032383 -0.00076195 0.00057146 5.1386e+05 2024-05-08 15:38:51,278 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.172722 Performance: 64.707 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 15:38:57,321 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 139.88 -4789.6 15331 -20121 -20121 -0.00068575 -0.00083814 -0.00043812 5.1407e+05 2024-05-08 15:39:12,460 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.165306 Performance: 64.712 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 15:39:18,655 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 140.93 -4555.2 15446 -20001 -20001 -0.00026668 -0.00060956 0.00053336 5.1423e+05 2024-05-08 15:39:33,702 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.163497 Performance: 64.717 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 15:39:40,579 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 139.92 -5012.7 15336 -20348 -20348 -0.00045717 -0.00045717 9.0481e-05 5.1444e+05 2024-05-08 15:39:56,014 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.171912 Performance: 64.720 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 15:40:01,367 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 138.74 -5113.2 15206 -20320 -20320 -0.00046669 -0.00087624 0.00040002 5.1464e+05 2024-05-08 15:40:16,523 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.161123 Performance: 64.726 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 15:40:20,540 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 141.67 -4484.7 15528 -20012 -20012 -0.00038097 -0.000781 0.00062861 5.1481e+05 2024-05-08 15:40:37,726 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.155864 Performance: 64.730 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 15:40:44,175 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 139.68 -4999.8 15310 -20309 -20309 -0.00057146 -0.0010286 0.00030478 5.1502e+05 2024-05-08 15:40:59,731 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.141925 Performance: 64.734 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 15:41:05,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 136.54 -5226.8 14964 -20191 -20191 -0.00080005 -0.00041907 0.00076195 5.1522e+05 2024-05-08 15:41:21,203 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.138291 Performance: 64.738 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 15:41:28,264 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 139.81 -4833.9 15323 -20157 -20157 -7.1433e-05 -0.00076195 0.00041907 5.1537e+05 2024-05-08 15:41:44,252 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.152661 Performance: 64.742 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:41:50,321 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 141.15 -4874 15470 -20344 -20344 -0.00038097 -0.00027621 -3.8097e-05 5.1555e+05 2024-05-08 15:42:05,984 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.139495 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:42:16,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 140.4 -4966.8 15389 -20355 -20355 -0.00062861 -0.00040955 0.00026668 5.1575e+05 2024-05-08 15:42:33,866 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.137382 Performance: 64.745 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:42:41,895 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 141.48 -5181.9 15507 -20689 -20689 -0.00064766 -0.00060956 0.00041907 5.159e+05 2024-05-08 15:42:57,582 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.144645 Performance: 64.747 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:43:04,186 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 138.81 -5164.5 15214 -20379 -20379 -0.00047622 -0.00057146 0.00015239 5.161e+05 2024-05-08 15:43:20,110 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.152720 Performance: 64.751 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:43:26,918 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 143.42 -4760.4 15718 -20479 -20479 -0.00068575 -0.00052384 0.00072385 5.1624e+05 2024-05-08 15:43:42,896 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.160023 Performance: 64.754 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:43:52,146 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 138.92 -5293.3 15225 -20519 -20519 -0.00058099 -0.00045717 0.0006667 5.1642e+05 2024-05-08 15:44:07,883 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.148544 Performance: 64.755 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 15:44:14,315 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 139.98 -5551.8 15342 -20894 -20894 -0.00055241 -0.00076195 0.00040002 5.166e+05 2024-05-08 15:44:29,986 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.156653 Performance: 64.759 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 15:44:36,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 140.4 -5477.4 15388 -20866 -20866 -0.00045717 -0.000781 0.00064766 5.1681e+05 2024-05-08 15:44:52,356 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.161440 Performance: 64.763 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 15:44:58,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 140.75 -5033.4 15426 -20460 -20460 -0.00060956 -0.00060956 0.00041907 5.1704e+05 2024-05-08 15:45:14,176 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.163208 Performance: 64.767 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 15:45:19,145 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 141.22 -5059.6 15478 -20537 -20537 -0.00053336 -0.00076195 0.00030478 5.1719e+05 2024-05-08 15:45:36,205 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.195688 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 15:45:41,994 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 140.76 -5029.3 15427 -20457 -20457 -0.00051431 -0.00054289 0.0006667 5.1735e+05 2024-05-08 15:45:57,730 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.163059 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 15:46:04,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 141.3 -4951.4 15486 -20438 -20438 -0.00051431 -0.00060956 0.00030478 5.1753e+05 2024-05-08 15:46:20,264 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.161628 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 15:46:25,713 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 142.09 -4783.8 15574 -20358 -20358 0.00017144 -0.00082862 0.00051431 5.1777e+05 2024-05-08 15:46:41,068 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.159271 Performance: 64.783 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 15:46:48,491 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 139.94 -4967.5 15337 -20305 -20305 -0.00048574 -0.00047622 0.00081909 5.1792e+05 2024-05-08 15:47:04,106 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.149382 Performance: 64.787 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 15:47:10,272 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 139.79 -5263.1 15321 -20585 -20585 -0.00028573 -0.00045717 0.00038097 5.1809e+05 2024-05-08 15:47:25,945 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.146959 Performance: 64.791 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 15:47:32,320 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 138.53 -5580.1 15183 -20763 -20763 -0.000781 -0.00091434 0.00041907 5.1828e+05 2024-05-08 15:47:49,690 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.150463 Performance: 64.793 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:47:56,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 142.16 -4975.7 15581 -20556 -20556 -0.00083814 -0.00068575 0.00034288 5.185e+05 2024-05-08 15:48:11,665 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.142867 Performance: 64.797 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:48:18,891 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 139.32 -5139.4 15270 -20410 -20410 -0.00016191 -0.00072385 -0.00016668 5.1868e+05 2024-05-08 15:48:34,409 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.136492 Performance: 64.800 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:48:40,142 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 138.74 -5548.2 15206 -20754 -20754 -0.00028573 -0.00022858 0.00077147 5.1885e+05 2024-05-08 15:48:56,222 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.160925 Performance: 64.804 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:49:02,385 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 140.08 -5274.9 15353 -20628 -20628 -0.00064766 -0.00053336 0.00013334 5.1905e+05 2024-05-08 15:49:18,517 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.140166 Performance: 64.808 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:49:24,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 139.41 -5061.9 15280 -20342 -20342 -0.00022858 -0.00048098 0.00049527 5.1932e+05 2024-05-08 15:49:40,753 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.137784 Performance: 64.812 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:49:53,571 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 141.04 -5217.8 15458 -20676 -20676 -0.00049527 -0.00040955 0.0007048 5.1945e+05 2024-05-08 15:50:11,395 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.155335 Performance: 64.808 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 15:50:18,313 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 142.51 -5481.2 15620 -21101 -21101 -0.00049527 -0.00040002 0.00048574 5.1963e+05 2024-05-08 15:50:34,193 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.153689 Performance: 64.812 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:50:41,596 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 138.62 -5647.8 15193 -20841 -20841 -0.00049527 -0.00049527 0.0003905 5.1991e+05 2024-05-08 15:50:57,320 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.145273 Performance: 64.815 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:51:04,760 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 140.48 -5784.2 15396 -21180 -21180 -0.00044764 -0.00087624 0.00022858 5.2013e+05 2024-05-08 15:51:21,150 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.139070 Performance: 64.817 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:51:28,446 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 140.91 -5392.8 15444 -20837 -20837 -0.00076195 -0.00080005 0.00045717 5.2037e+05 2024-05-08 15:51:44,974 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.135794 Performance: 64.819 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:51:54,787 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 139.07 -5291.9 15242 -20534 -20534 -0.00097148 -0.00092386 0.00059051 5.2059e+05 2024-05-08 15:52:11,846 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.141608 Performance: 64.819 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:52:18,015 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 139.74 -5101 15316 -20417 -20417 -0.00045717 -0.00080005 0.00047622 5.2083e+05 2024-05-08 15:52:34,001 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.148563 Performance: 64.823 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:52:47,528 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 140.17 -4875.5 15362 -20238 -20238 -0.00037145 -0.00041431 0.00076195 5.2101e+05 2024-05-08 15:53:03,257 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.170538 Performance: 64.821 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:53:09,935 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 138.21 -5161.1 15148 -20309 -20309 -0.00045717 -0.00045717 0.00072385 5.2118e+05 2024-05-08 15:53:25,059 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.168335 Performance: 64.825 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 15:53:31,046 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 139.74 -5275.1 15315 -20590 -20590 -0.00038097 -0.00085719 0.00064766 5.2137e+05 2024-05-08 15:53:46,561 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.159831 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:53:52,774 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 143.18 -4705.8 15692 -20398 -20398 -0.00064766 -0.0010096 0.00053336 5.2159e+05 2024-05-08 15:54:08,558 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.162625 Performance: 64.833 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:54:13,034 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 140.22 -4970.5 15368 -20339 -20339 -0.00045717 -0.0007048 0.00032383 5.2175e+05 2024-05-08 15:54:30,108 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.160673 Performance: 64.837 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:54:36,980 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 141.08 -5071.2 15463 -20534 -20534 -0.00051431 -0.00087624 0.00053336 5.2193e+05 2024-05-08 15:54:52,528 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.164726 Performance: 64.841 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:54:59,398 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 139.73 -5137 15314 -20451 -20451 -0.00087624 -0.00095243 0.00028573 5.2212e+05 2024-05-08 15:55:14,797 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.162293 Performance: 64.844 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 15:55:21,674 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 142.25 -5032.3 15591 -20623 -20623 -0.00057146 -0.00047622 0.00049527 5.2228e+05 2024-05-08 15:55:38,572 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.156564 Performance: 64.847 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 15:56:08,885 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 138.36 -5442.2 15165 -20607 -20607 -0.00053336 -0.00059051 0.00080005 5.2247e+05 2024-05-08 15:56:23,438 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.156861 Performance: 64.832 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:56:38,069 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 137.01 -5420.7 15016 -20437 -20437 -0.00043812 -0.00049527 0.00045717 5.2265e+05 2024-05-08 15:56:53,633 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.156442 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:57:03,796 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 138.15 -5586.1 15141 -20727 -20727 -0.00043812 -0.00045717 0.00050479 5.2279e+05 2024-05-08 15:57:19,004 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.154679 Performance: 64.830 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:57:26,728 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 139.01 -5135.8 15235 -20371 -20371 -0.00040002 -0.00064766 0.00057146 5.2301e+05 2024-05-08 15:57:41,642 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.148772 Performance: 64.833 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:57:48,590 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 139.95 -4876 15339 -20215 -20215 -0.00060003 -0.00058575 0.0003524 5.232e+05 2024-05-08 15:58:04,312 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.147274 Performance: 64.836 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:58:24,441 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 140.65 -5208 15415 -20623 -20623 -0.00036193 -0.00081909 0.00099053 5.2343e+05 2024-05-08 15:58:39,598 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.154133 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:58:51,075 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 139.17 -5209.9 15253 -20463 -20463 -0.00091434 -0.00036193 0.00057146 5.236e+05 2024-05-08 15:59:07,203 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.170730 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:59:18,040 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 140.92 -4781.3 15445 -20226 -20226 -0.0007048 -0.00072385 0.00045717 5.238e+05 2024-05-08 15:59:33,664 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.162090 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 15:59:40,450 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 140.11 -5065.2 15357 -20422 -20422 -0.00041907 -0.00060956 0.00034288 5.2394e+05 2024-05-08 15:59:56,358 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.154433 Performance: 64.832 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:00:04,036 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 138.95 -5139.8 15229 -20369 -20369 -0.00045717 -0.00053336 0.00053336 5.2408e+05 2024-05-08 16:00:19,817 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.154192 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:00:32,340 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 140.81 -4973.3 15433 -20407 -20407 -0.0006667 -0.00029525 0.00032383 5.2424e+05 2024-05-08 16:00:48,128 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.162734 Performance: 64.833 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:00:53,030 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 139.84 -4937.6 15326 -20264 -20264 -0.00064766 -0.00049527 0.00072385 5.2444e+05 2024-05-08 16:01:10,035 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.153917 Performance: 64.837 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:01:19,430 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 138.72 -5124.9 15203 -20328 -20328 -0.00018096 -0.00062861 0.00068575 5.246e+05 2024-05-08 16:01:34,466 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.158289 Performance: 64.839 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:01:41,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 140.43 -4687.4 15391 -20079 -20079 -0.0007048 -0.00043812 0.00060956 5.2481e+05 2024-05-08 16:01:57,281 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.152619 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:02:03,311 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 140.14 -4775.2 15360 -20135 -20135 -0.00084767 -0.00053336 0.00053336 5.2499e+05 2024-05-08 16:02:19,821 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.151772 Performance: 64.845 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:02:24,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 139.01 -4902.8 15235 -20138 -20138 -3.8097e-05 -0.00064766 0.00087624 5.2513e+05 2024-05-08 16:02:42,142 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.152933 Performance: 64.849 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:02:47,707 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 138.59 -5086.4 15189 -20276 -20276 -0.00053336 -0.000781 0.00049527 5.2529e+05 2024-05-08 16:03:03,424 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.155617 Performance: 64.853 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:03:08,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 139.27 -4756.6 15265 -20021 -20021 -0.00083814 -0.0007048 0.00040002 5.2548e+05 2024-05-08 16:03:24,342 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.160914 Performance: 64.858 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:03:29,735 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 139.62 -4684.9 15303 -19988 -19988 -0.00072385 -0.000781 0.00047622 5.2565e+05 2024-05-08 16:03:45,059 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.160709 Performance: 64.863 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:03:50,728 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 140.17 -4637.5 15363 -20000 -20000 0 -0.00047622 0.00067623 5.2584e+05 2024-05-08 16:04:06,563 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.149013 Performance: 64.867 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:04:12,638 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 140.08 -4946.3 15353 -20300 -20300 -0.00093339 -0.00064766 0.0007429 5.2601e+05 2024-05-08 16:04:28,839 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.154775 Performance: 64.871 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:04:36,127 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 139.34 -4935.3 15272 -20208 -20208 -0.00040002 -0.00095243 0.00064766 5.2619e+05 2024-05-08 16:04:52,044 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.149663 Performance: 64.874 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:04:59,034 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 138.54 -4947.6 15185 -20132 -20132 -0.00030478 -0.00024763 0.00082862 5.2639e+05 2024-05-08 16:05:15,726 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.145215 Performance: 64.876 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:05:20,035 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 139.41 -4959.2 15280 -20239 -20239 -0.00015239 -0.00057146 0.00089529 5.2652e+05 2024-05-08 16:05:38,525 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.159356 Performance: 64.879 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:05:44,420 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 138.04 -5221.3 15129 -20351 -20351 -0.00022858 -0.00041907 0.00060956 5.2672e+05 2024-05-08 16:06:00,289 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.162491 Performance: 64.883 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:06:07,548 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 142.19 -4824.5 15584 -20409 -20409 -0.00089529 -0.00076195 0.00053336 5.2688e+05 2024-05-08 16:06:23,579 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.166166 Performance: 64.886 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:06:30,813 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 139.92 -5088 15335 -20423 -20423 -0.00033811 -0.00051431 0.00041907 5.2707e+05 2024-05-08 16:06:47,130 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.163442 Performance: 64.889 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:06:55,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 140.42 -4959.4 15390 -20350 -20350 -0.00068575 -0.00067623 0.00087624 5.2729e+05 2024-05-08 16:07:10,734 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.159243 Performance: 64.891 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:07:17,620 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 138.25 -5181.2 15153 -20334 -20334 -0.00064766 -0.00020001 0.00045717 5.2743e+05 2024-05-08 16:07:32,982 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.153099 Performance: 64.895 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:07:40,622 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 141.86 -4913.4 15548 -20462 -20462 -0.00036193 -0.00058099 0.00093339 5.276e+05 2024-05-08 16:07:56,586 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.148312 Performance: 64.897 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:08:05,294 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 141.21 -4954.7 15477 -20432 -20432 -0.00053336 -0.00053336 0.00072385 5.2779e+05 2024-05-08 16:08:21,342 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.157241 Performance: 64.899 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:08:30,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 141.37 -5178.9 15495 -20674 -20674 -0.00097148 0.00026668 0.00083814 5.2794e+05 2024-05-08 16:08:46,282 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.158349 Performance: 64.900 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:08:54,027 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 140.81 -4859 15433 -20292 -20292 -0.00062861 -0.00060956 0.00049527 5.282e+05 2024-05-08 16:09:09,554 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.141105 Performance: 64.903 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:09:17,351 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 141.06 -4879.2 15461 -20340 -20340 -0.00072385 -0.00041907 0.00072385 5.2832e+05 2024-05-08 16:09:33,671 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.144534 Performance: 64.905 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:09:39,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 142.35 -4841.1 15601 -20443 -20443 -0.00037621 -0.00072385 0.00032383 5.2857e+05 2024-05-08 16:09:58,079 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.147752 Performance: 64.907 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:10:06,347 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 141.49 -4642.4 15508 -20150 -20150 -0.00069052 -0.00053336 0.00040002 5.2879e+05 2024-05-08 16:10:21,772 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.154691 Performance: 64.909 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:10:26,607 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 139.42 -5008 15280 -20288 -20288 -0.00034288 -0.00026668 0.00038097 5.2894e+05 2024-05-08 16:10:44,776 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.159861 Performance: 64.912 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:10:51,787 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 139.37 -4885.5 15275 -20161 -20161 -0.0010477 -0.00030478 0.00049527 5.2909e+05 2024-05-08 16:11:07,826 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.156218 Performance: 64.915 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:11:14,807 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 139.65 -5033.5 15306 -20339 -20339 -0.00043812 0.00030478 0.00097148 5.2926e+05 2024-05-08 16:11:32,347 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.161268 Performance: 64.917 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:11:41,102 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 138.54 -5109.6 15184 -20293 -20293 -0.00081909 -0.00026668 0.000781 5.2947e+05 2024-05-08 16:11:56,865 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.164555 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:12:05,157 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 139.88 -5073.7 15331 -20404 -20404 -0.00045717 -0.00041907 0.00089529 5.2964e+05 2024-05-08 16:12:21,564 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.152176 Performance: 64.920 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:12:28,481 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 139.24 -5050.6 15261 -20311 -20311 -0.00053336 -0.00026668 0.00068575 5.2984e+05 2024-05-08 16:12:44,699 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.155831 Performance: 64.923 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:12:49,586 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 138.33 -5030 15161 -20191 -20191 -0.00045717 -0.00045717 0.000781 5.3e+05 2024-05-08 16:13:07,670 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.157245 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:13:17,509 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 140.67 -4944.5 15418 -20362 -20362 -0.00049527 -0.00072385 0.00095243 5.3018e+05 2024-05-08 16:13:34,058 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.153271 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:13:44,460 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 140.79 -4498 15431 -19929 -19929 -0.00087624 -0.00022858 0.00015239 5.304e+05 2024-05-08 16:13:59,955 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.146347 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:14:11,819 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 140.31 -4790.3 15378 -20168 -20168 -0.00065242 -0.00049527 0.00044764 5.3056e+05 2024-05-08 16:14:27,036 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.159245 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:14:35,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 141.33 -4548.7 15490 -20039 -20039 -0.00081909 -0.00049527 0.00072385 5.307e+05 2024-05-08 16:14:50,333 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.159064 Performance: 64.929 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:14:58,254 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 139.81 -4819.6 15324 -20143 -20143 -0.00026668 -0.0006667 0.00089529 5.3087e+05 2024-05-08 16:15:13,757 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.153203 Performance: 64.932 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:15:22,188 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 139.18 -4959.4 15254 -20213 -20213 -0.00080957 -0.00072385 0.00049527 5.3102e+05 2024-05-08 16:15:37,560 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.165256 Performance: 64.934 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:15:44,815 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 139.19 -5068.7 15256 -20324 -20324 -0.00076195 -0.00034288 0.00049527 5.3122e+05 2024-05-08 16:16:00,213 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.155591 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:16:08,316 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 137.97 -5035.5 15122 -20157 -20157 -0.00040002 -0.00082862 0.00086195 5.314e+05 2024-05-08 16:16:23,313 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.148618 Performance: 64.940 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:17:12,132 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 141.12 -4757.2 15467 -20224 -20224 -0.00041907 -0.00049527 0.0006667 5.316e+05 2024-05-08 16:17:27,089 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.147028 Performance: 64.910 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:17:33,507 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 138.29 -5258 15157 -20415 -20415 -0.0006667 -0.00053336 0.00068575 5.3175e+05 2024-05-08 16:17:49,947 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.141217 Performance: 64.913 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:17:57,332 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 138.91 -5090.8 15225 -20316 -20316 -0.00019049 -0.00083814 0.00051431 5.319e+05 2024-05-08 16:18:12,884 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.141058 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:18:18,513 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 140.64 -4665.2 15414 -20079 -20079 -0.00081909 -0.00076195 0.00060956 5.3208e+05 2024-05-08 16:18:45,450 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.158699 Performance: 64.911 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:19:00,863 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 139.44 -4955.1 15283 -20238 -20238 -0.00068575 -0.00055956 0.00069528 5.3227e+05 2024-05-08 16:19:15,609 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.153853 Performance: 64.908 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:19:25,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 141.05 -4527.9 15460 -19987 -19987 -0.00044764 -0.00026668 0.00034288 5.3245e+05 2024-05-08 16:19:40,166 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.164872 Performance: 64.910 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:19:45,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 140.68 -4622.9 15418 -20041 -20041 -0.00034288 -0.00063813 0.00022858 5.3264e+05 2024-05-08 16:20:01,421 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.162201 Performance: 64.914 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:20:06,281 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 139.37 -4748.1 15275 -20023 -20023 -0.00057146 -0.00041907 0.00060956 5.3284e+05 2024-05-08 16:20:22,083 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.159223 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:20:27,470 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 139.39 -4732.4 15278 -20010 -20010 -0.00068575 -0.00097148 0.0007429 5.3301e+05 2024-05-08 16:20:43,047 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.153520 Performance: 64.924 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:20:50,085 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 137.92 -5063 15116 -20179 -20179 -0.00072385 -0.00026668 0.00044764 5.332e+05 2024-05-08 16:21:05,988 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.146092 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:21:12,659 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 140.46 -4776.4 15395 -20171 -20171 -0.00076195 -0.00055241 0.00068575 5.3337e+05 2024-05-08 16:21:28,779 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.150870 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:21:35,385 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 139.45 -4658.1 15284 -19942 -19942 -0.00041907 -0.00087624 0.00080005 5.3358e+05 2024-05-08 16:21:51,443 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.154232 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:22:05,214 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 139.62 -4724.4 15303 -20027 -20027 -0.0004286 -0.00053336 0.00073337 5.3371e+05 2024-05-08 16:22:22,456 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.160070 Performance: 64.930 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:22:29,168 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 139.6 -4643.7 15300 -19944 -19944 -0.00051431 -0.00060956 0.00046669 5.3386e+05 2024-05-08 16:22:44,998 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.158065 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:22:51,194 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 141.43 -4922.5 15501 -20424 -20424 -0.00064766 -0.00062861 0.00045717 5.3401e+05 2024-05-08 16:23:06,905 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.155094 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:23:11,802 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 140.26 -4882.2 15373 -20255 -20255 -0.00034288 -0.00053336 0.00041907 5.3421e+05 2024-05-08 16:23:29,144 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.156026 Performance: 64.940 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:23:36,581 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 138.24 -5113.1 15152 -20265 -20265 -0.00032383 -0.00028573 0.00064766 5.3437e+05 2024-05-08 16:23:52,177 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.155183 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:24:02,970 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 139.87 -5003.2 15330 -20334 -20334 -0.00049527 -0.00063813 0.00053336 5.345e+05 2024-05-08 16:24:18,200 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.149703 Performance: 64.944 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:24:24,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 139.48 -4860.2 15287 -20147 -20147 -0.00049527 -0.00057146 0.00087624 5.3466e+05 2024-05-08 16:24:40,226 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.161283 Performance: 64.947 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:24:48,397 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 139.08 -4844.9 15243 -20088 -20088 -0.00036193 -0.00073337 0.00053336 5.3484e+05 2024-05-08 16:25:03,513 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.144733 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:25:12,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 138.78 -4859 15210 -20069 -20069 -0.00068575 -0.00028573 0.00068575 5.3504e+05 2024-05-08 16:25:28,271 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.151517 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:25:33,237 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 140.49 -5052.1 15398 -20450 -20450 -0.00072861 -0.00022858 0.00072385 5.3519e+05 2024-05-08 16:25:49,433 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.154756 Performance: 64.956 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:25:55,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 139.93 -4762.5 15337 -20099 -20099 -0.00072385 -0.00087624 0.00064766 5.3541e+05 2024-05-08 16:26:11,323 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.157891 Performance: 64.960 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:26:17,798 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 139.17 -4880.6 15253 -20133 -20133 -0.00049527 -0.00059051 0.00030478 5.3562e+05 2024-05-08 16:26:33,238 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.144112 Performance: 64.964 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:26:39,604 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 140.33 -4829.6 15380 -20210 -20210 -0.00080005 -0.00041907 0.00026668 5.3578e+05 2024-05-08 16:26:55,270 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.161825 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:27:01,553 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 143.46 -4345.2 15723 -20068 -20068 -0.0007048 -0.00076195 0.00060956 5.3592e+05 2024-05-08 16:27:17,242 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.152564 Performance: 64.971 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:27:23,542 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 142.25 -4538 15591 -20129 -20129 -0.00076195 -0.00047622 0.00026668 5.3611e+05 2024-05-08 16:27:39,672 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.151630 Performance: 64.975 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:27:47,392 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 141.33 -4833.8 15490 -20323 -20323 -0.00062861 -0.00045717 0.00059051 5.3626e+05 2024-05-08 16:28:04,636 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.151034 Performance: 64.976 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:28:15,382 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 140.7 -4767.2 15421 -20188 -20188 -0.00043812 -0.00041907 0.00024763 5.3647e+05 2024-05-08 16:28:31,479 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.158920 Performance: 64.976 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:28:37,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 139.57 -5064.2 15297 -20361 -20361 -0.00011429 -0.00057146 0.00083814 5.3659e+05 2024-05-08 16:28:53,126 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.156527 Performance: 64.980 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:28:59,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 138.99 -4920.3 15233 -20153 -20153 -0.00026668 -0.00041907 0.00037145 5.3675e+05 2024-05-08 16:29:15,396 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.153630 Performance: 64.983 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:29:24,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 139.02 -4917.2 15236 -20154 -20154 -0.00091434 -0.00068575 0.00040955 5.3689e+05 2024-05-08 16:29:39,783 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.175252 Performance: 64.985 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:29:47,091 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 139.06 -5003.8 15242 -20245 -20245 -0.00087624 -0.00091434 0.00092386 5.3711e+05 2024-05-08 16:30:02,597 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.170349 Performance: 64.988 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:30:08,003 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 140.66 -4808 15417 -20225 -20225 -0.00053336 -0.00036193 0.00049527 5.3728e+05 2024-05-08 16:30:23,832 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.154061 Performance: 64.992 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:30:32,617 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 142.29 -4734.9 15596 -20331 -20331 -0.00083814 -0.00041907 0.00083814 5.3745e+05 2024-05-08 16:30:48,051 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.158480 Performance: 64.994 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:30:56,464 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 139.83 -4631.6 15326 -19958 -19958 -0.0007429 -0.00099053 0.00076195 5.3764e+05 2024-05-08 16:31:12,196 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.168773 Performance: 64.996 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:31:23,393 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 139.86 -4477.2 15329 -19806 -19806 -0.00040002 -0.00075242 0.00064766 5.378e+05 2024-05-08 16:31:38,730 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.163018 Performance: 64.996 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:31:45,189 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 138.99 -4770.9 15234 -20005 -20005 -0.00068575 -0.00026668 0.00060003 5.3795e+05 2024-05-08 16:32:00,019 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.163839 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:32:05,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 139.26 -4702.2 15263 -19965 -19965 -0.00028573 -0.0007048 0.00059051 5.3812e+05 2024-05-08 16:32:21,141 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.161808 Performance: 65.005 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:32:27,777 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 141.16 -4571.7 15471 -20043 -20043 -0.00062861 -0.00054765 0.00034288 5.3832e+05 2024-05-08 16:32:43,336 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.162105 Performance: 65.009 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:32:49,179 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 141.37 -4626.5 15494 -20120 -20120 -0.00089529 -0.00030478 0.00059051 5.3846e+05 2024-05-08 16:33:04,694 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.159944 Performance: 65.013 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:33:10,806 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 142.05 -4515.8 15569 -20085 -20085 -0.00034288 -0.00076195 0.00076195 5.3866e+05 2024-05-08 16:33:26,457 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.159011 Performance: 65.017 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:33:32,326 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 140.69 -4594 15420 -20014 -20014 -0.00065718 -0.00030478 0.00053336 5.3882e+05 2024-05-08 16:33:48,306 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.162177 Performance: 65.021 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:33:55,131 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 140.44 -4908.4 15393 -20301 -20301 -0.00038097 -0.00053336 0.00072385 5.3897e+05 2024-05-08 16:34:10,841 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.158272 Performance: 65.024 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:34:16,012 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 139.43 -4871.9 15281 -20153 -20153 -0.00095243 -0.00097148 0.00049527 5.3918e+05 2024-05-08 16:34:31,794 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.159679 Performance: 65.029 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:34:38,820 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 138.65 -5103.2 15196 -20299 -20299 -0.00049527 -0.00057146 0.00038097 5.3932e+05 2024-05-08 16:34:54,282 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.163479 Performance: 65.032 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:35:00,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 138.06 -5146.8 15131 -20278 -20278 -0.00062861 -0.00037145 0.00036193 5.3954e+05 2024-05-08 16:35:15,437 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.156906 Performance: 65.036 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:35:22,975 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 139.95 -4727.5 15339 -20066 -20066 -0.00072385 -0.00047622 0.00055241 5.3971e+05 2024-05-08 16:35:39,063 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.160957 Performance: 65.039 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:35:45,861 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 139.34 -4866.9 15272 -20139 -20139 -0.00022858 -0.00081909 0.000781 5.3982e+05 2024-05-08 16:36:02,108 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.161098 Performance: 65.041 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:36:10,580 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 140.67 -4737.6 15417 -20155 -20155 -0.0004286 -0.00034288 0.00028573 5.4004e+05 2024-05-08 16:36:25,894 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.162174 Performance: 65.044 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:36:31,562 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 140.67 -4691.4 15418 -20110 -20110 -0.00076195 -0.00057146 0.00036193 5.402e+05 2024-05-08 16:36:47,068 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.158917 Performance: 65.048 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:36:56,527 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 140.08 -4896.8 15353 -20250 -20250 -0.00064766 -0.00049527 0.0007429 5.4033e+05 2024-05-08 16:37:11,488 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.160121 Performance: 65.050 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:37:18,569 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 141.38 -4713.7 15495 -20209 -20209 -0.000781 -0.00049527 0.00053336 5.4056e+05 2024-05-08 16:37:33,830 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.164792 Performance: 65.053 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:37:41,261 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 139.35 -4862.3 15273 -20135 -20135 -0.00052384 -0.00045717 0.0006667 5.4074e+05 2024-05-08 16:37:56,601 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.159957 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:38:02,716 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 138.28 -5121.6 15156 -20277 -20277 -0.00024763 -0.00045717 0.00068575 5.4087e+05 2024-05-08 16:38:18,033 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.157311 Performance: 65.060 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:38:24,499 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 140.93 -5095.7 15446 -20542 -20542 -0.00060956 -0.00038097 0.00080005 5.4106e+05 2024-05-08 16:38:39,637 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.143375 Performance: 65.064 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:38:46,965 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 138.83 -5515.7 15216 -20732 -20732 -0.00053336 -0.00089529 0.00037145 5.4122e+05 2024-05-08 16:39:02,452 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.144916 Performance: 65.067 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:39:08,583 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 140.12 -5540.9 15357 -20898 -20898 -0.00060956 -0.00015239 0.00034288 5.4137e+05 2024-05-08 16:39:24,383 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.140196 Performance: 65.071 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:39:30,934 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 140.41 -5477.7 15389 -20867 -20867 -0.00059051 -0.0003143 0.00080005 5.4158e+05 2024-05-08 16:39:46,891 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.146920 Performance: 65.074 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:39:54,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 141.19 -5120.1 15475 -20595 -20595 -0.00062861 -0.00038097 0.00060956 5.4176e+05 2024-05-08 16:40:09,656 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.152593 Performance: 65.078 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:40:16,145 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 141.15 -5046 15470 -20516 -20516 -0.00043812 -0.0007048 0.00083814 5.4197e+05 2024-05-08 16:40:32,106 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.144275 Performance: 65.081 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:40:40,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 140.4 -5151.7 15388 -20540 -20540 -0.00076195 -0.00041907 0.00046669 5.4209e+05 2024-05-08 16:40:56,497 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.154243 Performance: 65.083 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:41:03,744 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 140.21 -4970.8 15367 -20338 -20338 -0.00087624 -0.00063813 0.00049527 5.4231e+05 2024-05-08 16:41:19,739 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.142344 Performance: 65.085 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:41:27,501 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 141.14 -4893.8 15469 -20363 -20363 -0.00085719 -0.00049527 0.0008429 5.4254e+05 2024-05-08 16:41:43,098 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.143495 Performance: 65.088 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:41:49,776 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 138.92 -5025.2 15226 -20251 -20251 -0.00051431 -0.00049527 0.00045717 5.4268e+05 2024-05-08 16:42:05,641 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.143407 Performance: 65.091 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:42:12,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 141.85 -4886.8 15547 -20434 -20434 -0.00049527 -0.00091434 0.00095243 5.4287e+05 2024-05-08 16:42:28,382 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.141889 Performance: 65.094 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:42:34,828 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 138.43 -5258.2 15172 -20430 -20430 -0.00068575 -0.00046669 0.00026668 5.4309e+05 2024-05-08 16:42:51,646 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.135462 Performance: 65.097 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:42:58,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 139 -5261.1 15234 -20495 -20495 -0.00053336 -0.00040002 0.00057146 5.4326e+05 2024-05-08 16:43:16,356 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.146907 Performance: 65.098 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:43:27,231 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 141.94 -4807.3 15557 -20364 -20364 -0.00032383 -0.00063813 0.00057146 5.4343e+05 2024-05-08 16:43:42,908 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.163960 Performance: 65.098 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:43:51,243 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 139.3 -5165.7 15267 -20433 -20433 -0.00038097 -0.00072385 0.00053336 5.4359e+05 2024-05-08 16:44:07,139 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.162211 Performance: 65.100 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 16:44:13,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 140.17 -4921.1 15363 -20284 -20284 -0.00069528 -0.00094291 0.0010286 5.4376e+05 2024-05-08 16:44:29,465 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.156291 Performance: 65.104 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:44:39,061 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 141.21 -4896.6 15477 -20374 -20374 -0.00040002 -0.00030478 0.00049527 5.4393e+05 2024-05-08 16:44:54,833 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.153319 Performance: 65.104 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:45:01,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 139.67 -4839.9 15308 -20148 -20148 -0.00038097 -0.00047622 0.00041907 5.4409e+05 2024-05-08 16:45:17,675 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.155601 Performance: 65.107 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:45:23,849 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 140.22 -4782.3 15369 -20151 -20151 -0.00038097 -0.00057146 0.00062861 5.4428e+05 2024-05-08 16:45:39,557 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.160080 Performance: 65.111 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:45:45,648 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 138.77 -4831.6 15209 -20041 -20041 -0.00064766 -0.00095243 0.00049527 5.4449e+05 2024-05-08 16:46:03,590 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.162011 Performance: 65.113 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:46:11,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 139.24 -4729.6 15261 -19990 -19990 -0.00097148 -0.00045717 0.00091434 5.4464e+05 2024-05-08 16:46:27,115 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.149539 Performance: 65.116 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:46:33,886 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 139.16 -4791.1 15252 -20043 -20043 -0.00089529 -0.00068575 0.00050479 5.4483e+05 2024-05-08 16:46:49,955 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.152994 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 16:46:56,017 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 139.23 -4690.7 15260 -19950 -19950 -0.00081909 -0.00060956 0.00072385 5.45e+05 2024-05-08 16:47:11,630 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.154888 Performance: 65.123 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 16:47:17,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 139.37 -4784.2 15275 -20059 -20059 -0.00081909 -0.00082862 0.00051431 5.4516e+05 2024-05-08 16:47:33,237 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.151072 Performance: 65.126 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 16:47:39,519 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 140.1 -4906 15355 -20261 -20261 -0.00057146 -0.00053336 0.00080005 5.4533e+05 2024-05-08 16:47:55,043 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.157855 Performance: 65.130 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 16:48:02,400 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 142.11 -4640.7 15575 -20216 -20216 -0.00038097 -0.00053336 0.00053336 5.4549e+05 2024-05-08 16:48:19,444 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.161935 Performance: 65.132 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 16:48:25,910 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 140.97 -4903.7 15450 -20354 -20354 -0.00080005 -0.0006048 0.00079052 5.4566e+05 2024-05-08 16:48:41,503 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.162179 Performance: 65.136 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 16:48:47,532 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 139.84 -5143 15327 -20470 -20470 -0.00057146 -0.00053336 0.00055241 5.4589e+05 2024-05-08 16:49:03,296 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.166666 Performance: 65.139 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:49:09,289 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 141.6 -5079.9 15519 -20599 -20599 -0.00087624 -0.00049527 0.0003524 5.4611e+05 2024-05-08 16:49:24,907 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.160125 Performance: 65.143 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:49:31,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 139.34 -5047.3 15272 -20319 -20319 -0.00047622 -0.00045717 0.00030478 5.4625e+05 2024-05-08 16:49:46,937 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.147143 Performance: 65.147 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:49:53,247 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 140.77 -5163.3 15428 -20592 -20592 -0.00041907 -0.00055241 0.00030478 5.4641e+05 2024-05-08 16:50:12,020 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.159735 Performance: 65.148 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:50:18,215 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 140.16 -5158.6 15362 -20521 -20521 -0.00041907 -0.00072385 0.00038097 5.4663e+05 2024-05-08 16:50:33,835 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.164849 Performance: 65.152 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:50:46,352 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 138.69 -5323.3 15200 -20524 -20524 -0.0006667 -0.00048574 0.00080005 5.4686e+05 2024-05-08 16:51:02,759 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.160865 Performance: 65.150 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:51:10,083 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 139.42 -5164.8 15281 -20446 -20446 -0.00087624 -0.00075242 0.00020954 5.4707e+05 2024-05-08 16:51:25,760 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.158211 Performance: 65.153 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 16:51:32,585 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 138.17 -5176.5 15144 -20320 -20320 -0.00030478 -0.00015239 0.00078576 5.4725e+05 2024-05-08 16:51:48,204 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.157629 Performance: 65.156 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:51:55,651 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 140.26 -5120.9 15373 -20494 -20494 -0.00051908 -0.00072385 0.00076195 5.4743e+05 2024-05-08 16:52:11,686 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.165666 Performance: 65.158 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:52:18,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 140.87 -4844.2 15440 -20284 -20284 -0.00072385 -0.00038097 0.00053336 5.4759e+05 2024-05-08 16:52:33,733 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.155531 Performance: 65.162 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:52:45,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 142.09 -4768.9 15573 -20342 -20342 -0.00059051 -0.00060956 0.00045717 5.4778e+05 2024-05-08 16:53:00,963 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.157518 Performance: 65.162 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:53:05,556 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 141.04 -4976.9 15458 -20435 -20435 -0.00057146 -0.00099529 0.00051431 5.4798e+05 2024-05-08 16:53:22,969 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.157907 Performance: 65.165 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:53:28,143 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 140.06 -5439.5 15350 -20790 -20790 -0.00060956 -0.00079052 0.00073337 5.4814e+05 2024-05-08 16:53:44,705 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.155306 Performance: 65.169 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:53:51,217 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 138.95 -5352.3 15229 -20581 -20581 -0.00041907 -0.00041907 0.00045717 5.483e+05 2024-05-08 16:54:07,154 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.154498 Performance: 65.172 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:54:12,900 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 137.42 -5415 15062 -20477 -20477 -0.0011429 -0.00059051 0.00051431 5.4846e+05 2024-05-08 16:54:28,704 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.156694 Performance: 65.176 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:54:37,222 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 139.29 -5443.6 15267 -20710 -20710 -0.00022858 -0.00093339 0.00038097 5.4867e+05 2024-05-08 16:54:52,741 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.152970 Performance: 65.178 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:54:59,258 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 136.73 -5747.8 14985 -20733 -20733 -0.00055241 -0.00053336 0.00043812 5.488e+05 2024-05-08 16:55:15,793 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.155413 Performance: 65.181 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:55:21,981 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 136.41 -6040.3 14950 -20991 -20991 -0.00084767 -0.00080005 0.00032383 5.4898e+05 2024-05-08 16:55:38,083 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.159933 Performance: 65.184 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:55:45,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 139.24 -5475.3 15260 -20736 -20736 -0.00057146 -0.00057146 0.00083814 5.492e+05 2024-05-08 16:56:01,402 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.156314 Performance: 65.187 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:56:08,085 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 140.72 -5541.3 15423 -20964 -20964 -0.00049527 -0.00057146 0.00064766 5.4939e+05 2024-05-08 16:56:24,378 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.157007 Performance: 65.190 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 16:56:35,128 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 142.53 -4873.9 15621 -20495 -20495 -0.00068575 -0.00060956 0.00099053 5.496e+05 2024-05-08 16:56:50,461 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.156137 Performance: 65.190 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 16:57:19,537 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 140.83 -5383.8 15435 -20819 -20819 -0.00073337 -0.00081909 0.00022858 5.4977e+05 2024-05-08 16:57:35,521 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.142223 Performance: 65.175 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:57:52,693 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 141.7 -4920.3 15531 -20451 -20451 -0.00072385 -0.00050479 0.00083814 5.4997e+05 2024-05-08 16:58:08,517 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.149359 Performance: 65.170 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:58:15,141 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 141.43 -4880 15501 -20381 -20381 -0.0007048 -0.0007048 0.00072385 5.5016e+05 2024-05-08 16:58:32,089 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.152983 Performance: 65.172 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:58:41,277 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 142.13 -4776.1 15578 -20354 -20354 -0.00087624 -0.00053336 0.00049527 5.5037e+05 2024-05-08 16:58:57,371 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.149982 Performance: 65.173 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 16:59:12,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 139.85 -5009.3 15328 -20337 -20337 -0.0006667 -0.00060956 0.00045717 5.5059e+05 2024-05-08 16:59:28,020 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.158046 Performance: 65.170 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 16:59:38,453 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 139.45 -4763.4 15284 -20047 -20047 -0.00047622 -0.00051431 0.00067623 5.5078e+05 2024-05-08 16:59:53,716 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.158975 Performance: 65.171 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:00:00,561 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 140.24 -5078.8 15370 -20449 -20449 -0.00030478 -0.00060956 0.00057146 5.5098e+05 2024-05-08 17:00:16,118 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.189121 Performance: 65.174 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:00:22,395 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 136.82 -5255.2 14996 -20251 -20251 -0.00059051 -0.00055241 0.00053336 5.5113e+05 2024-05-08 17:00:37,946 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.172998 Performance: 65.178 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:00:46,314 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 142.23 -4708.4 15589 -20297 -20297 -0.00060003 -0.00049527 0.00045717 5.5129e+05 2024-05-08 17:01:01,469 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.159677 Performance: 65.180 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:01:05,624 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 140.9 -5007.1 15443 -20450 -20450 -0.00095243 -0.00060003 0.00080005 5.5147e+05 2024-05-08 17:01:22,768 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.165097 Performance: 65.184 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:01:29,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 140.38 -4950.5 15386 -20336 -20336 -0.00097148 -0.00045717 0.00020954 5.5163e+05 2024-05-08 17:01:45,266 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.154722 Performance: 65.187 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:01:51,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 140.67 -4880.3 15418 -20298 -20298 -0.00057146 -0.00051431 0.00053336 5.5183e+05 2024-05-08 17:02:07,023 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.149283 Performance: 65.191 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:02:14,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 139.84 -5069.7 15327 -20397 -20397 -0.00083814 -0.00076195 0.00045717 5.5199e+05 2024-05-08 17:02:29,976 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.158372 Performance: 65.194 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:02:35,812 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 139.97 -5331.4 15341 -20673 -20673 -0.00030478 -0.00060956 0.00062861 5.5222e+05 2024-05-08 17:02:51,633 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.154372 Performance: 65.198 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:03:05,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 139.42 -5299.6 15281 -20581 -20581 -0.00026668 -0.00030478 0.00047622 5.524e+05 2024-05-08 17:03:21,311 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.154747 Performance: 65.195 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:03:28,498 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 139.4 -5552.7 15279 -20831 -20831 -0.00024763 -0.00046669 0.00059051 5.5254e+05 2024-05-08 17:03:44,343 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.156294 Performance: 65.198 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:03:49,531 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 140.5 -5130.8 15399 -20530 -20530 -0.00057146 -0.00034288 0.00064766 5.5277e+05 2024-05-08 17:04:04,907 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.161395 Performance: 65.203 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:04:08,447 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 141.46 -5138.5 15504 -20642 -20642 -0.00060956 -0.00047622 0.00060956 5.5292e+05 2024-05-08 17:04:25,421 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.156198 Performance: 65.208 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:04:32,416 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 140.6 -5149.6 15410 -20560 -20560 -0.00022858 -0.00060956 0.00089529 5.5316e+05 2024-05-08 17:04:48,400 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.162494 Performance: 65.210 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:04:55,015 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 140.56 -4995.4 15406 -20401 -20401 -0.00027621 -0.00064766 0.00019049 5.5338e+05 2024-05-08 17:05:10,753 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.156579 Performance: 65.214 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:05:16,374 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 140.87 -4908.2 15440 -20348 -20348 -0.00057146 -0.00053336 0.00060956 5.5359e+05 2024-05-08 17:05:32,045 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.158921 Performance: 65.218 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:05:37,402 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 140.86 -4870.7 15438 -20309 -20309 -0.00068575 -0.00040955 0.00068575 5.5373e+05 2024-05-08 17:05:52,885 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.168385 Performance: 65.222 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:05:57,785 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 140.7 -4985.7 15421 -20407 -20407 -0.00068575 -0.00034288 0.00064766 5.5392e+05 2024-05-08 17:06:13,475 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.162663 Performance: 65.227 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:06:20,125 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 139.22 -5090 15258 -20348 -20348 -0.00045717 -0.00053336 0.00083814 5.5412e+05 2024-05-08 17:06:35,841 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.163466 Performance: 65.230 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:06:39,350 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 139.78 -4897.6 15320 -20218 -20218 -0.00060956 -0.00081909 0.00083814 5.5429e+05 2024-05-08 17:06:55,762 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.155024 Performance: 65.236 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:07:05,619 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 139.08 -5165.6 15243 -20409 -20409 -0.00049527 -0.00011429 0.00025716 5.5448e+05 2024-05-08 17:07:20,631 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.151880 Performance: 65.237 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:07:29,506 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 139.94 -4761.7 15337 -20099 -20099 -0.00089529 -0.00064766 0.00022858 5.5466e+05 2024-05-08 17:07:45,401 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.163648 Performance: 65.238 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:07:51,779 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 139.52 -5134.6 15292 -20426 -20426 -0.00040002 -0.00020954 0.00068575 5.5479e+05 2024-05-08 17:08:07,486 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.154254 Performance: 65.242 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:08:14,450 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 141.59 -5026 15519 -20545 -20545 -0.00049527 -0.00080005 0.00047622 5.5496e+05 2024-05-08 17:08:31,257 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.159075 Performance: 65.244 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:08:36,844 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 140.5 -5137.4 15399 -20537 -20537 -0.00026668 -0.00068575 0.0010858 5.552e+05 2024-05-08 17:08:53,243 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.160354 Performance: 65.247 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:08:59,377 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 138.48 -5241.3 15178 -20419 -20419 -0.000781 -0.00041907 0.00091434 5.5542e+05 2024-05-08 17:09:15,361 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.149112 Performance: 65.251 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:09:22,161 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 138.97 -5201.3 15232 -20433 -20433 -0.00062861 -0.00072385 0.00064766 5.5555e+05 2024-05-08 17:09:39,066 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.149727 Performance: 65.253 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:09:45,446 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 138.68 -5144 15200 -20344 -20344 -0.00060956 -0.00043812 0.00068575 5.5574e+05 2024-05-08 17:10:01,444 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.157751 Performance: 65.256 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:10:08,407 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 139.47 -5315.2 15286 -20601 -20601 -0.00081909 -0.00040002 0.00060956 5.5592e+05 2024-05-08 17:10:24,375 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.151110 Performance: 65.259 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:10:30,336 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 140.61 -5261.3 15411 -20672 -20672 -0.00019049 -0.00047622 0.0007429 5.561e+05 2024-05-08 17:10:46,411 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.150613 Performance: 65.263 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:10:52,126 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 140.17 -4756.4 15362 -20119 -20119 -0.00055241 -0.00026668 0.00059051 5.5637e+05 2024-05-08 17:11:08,160 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.146700 Performance: 65.266 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:11:15,732 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 141.74 -4642.1 15535 -20177 -20177 -0.00034288 -0.00038097 0.00072385 5.5656e+05 2024-05-08 17:11:31,646 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.176550 Performance: 65.269 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:11:40,359 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 140.99 -4698.8 15453 -20152 -20152 -0.00057146 -0.00062861 0.00053336 5.5672e+05 2024-05-08 17:11:57,916 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.163275 Performance: 65.269 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:12:05,987 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 138 -5319.4 15124 -20444 -20444 -0.00040002 -0.00064766 0.0007048 5.5685e+05 2024-05-08 17:12:22,200 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.155823 Performance: 65.271 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:12:28,629 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 140.93 -5202 15446 -20648 -20648 -0.00049527 -0.00057146 0.00068575 5.5704e+05 2024-05-08 17:12:44,980 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.157251 Performance: 65.274 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:12:57,856 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 137.74 -5606.6 15097 -20703 -20703 -0.00053336 -0.00079052 0.00038097 5.5724e+05 2024-05-08 17:13:13,931 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.146867 Performance: 65.272 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:13:18,605 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 140.88 -5065.2 15441 -20506 -20506 -0.00064766 -0.00040002 0.00053336 5.5741e+05 2024-05-08 17:13:36,864 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.146000 Performance: 65.274 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:13:42,927 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 139.49 -5082 15288 -20370 -20370 -0.00076195 -0.00081909 0.00024763 5.5758e+05 2024-05-08 17:13:58,712 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.144329 Performance: 65.278 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:14:06,647 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 139.08 -5000.2 15244 -20244 -20244 -0.00083814 -0.00057146 0.00040955 5.5777e+05 2024-05-08 17:14:22,890 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.138034 Performance: 65.280 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:14:29,074 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 140.84 -4896.8 15437 -20333 -20333 -0.00059051 -0.0007429 0.00064766 5.5793e+05 2024-05-08 17:14:44,911 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.152829 Performance: 65.283 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:14:51,453 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 139.62 -4769.7 15303 -20073 -20073 -0.00032383 -0.00099053 0.00034288 5.5811e+05 2024-05-08 17:15:07,320 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.160081 Performance: 65.287 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:15:13,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 139.63 -5057.1 15304 -20361 -20361 -0.00076195 -0.00025716 0.00091434 5.5825e+05 2024-05-08 17:15:28,867 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.150799 Performance: 65.290 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:15:33,765 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 139.78 -5052 15320 -20372 -20372 -0.00076195 -0.00045717 0.00041907 5.5844e+05 2024-05-08 17:15:51,340 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.152322 Performance: 65.294 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:15:57,329 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 139.46 -5050.4 15285 -20335 -20335 -0.00076195 -0.00072385 -0.00041907 5.586e+05 2024-05-08 17:16:12,817 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.146444 Performance: 65.298 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:16:18,928 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 140.63 -5196.2 15413 -20609 -20609 -0.00049527 -0.00062861 0.00098101 5.5875e+05 2024-05-08 17:16:34,768 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.139046 Performance: 65.301 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:16:41,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 137.67 -5536.7 15089 -20625 -20625 -0.00045717 -0.00040002 0.00099053 5.5894e+05 2024-05-08 17:16:56,989 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.140312 Performance: 65.304 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:17:06,483 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 139.98 -5363.2 15342 -20705 -20705 -0.00057146 -0.00088576 0.000781 5.5912e+05 2024-05-08 17:17:22,509 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.148917 Performance: 65.305 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:17:28,388 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 138.48 -5542.9 15178 -20721 -20721 -0.00053336 -0.0010667 0.0003524 5.5931e+05 2024-05-08 17:17:45,125 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.149534 Performance: 65.308 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 17:17:51,297 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 138.5 -5364 15180 -20544 -20544 -0.00073337 -0.00052384 0.00058575 5.5952e+05 2024-05-08 17:18:11,828 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.148804 Performance: 65.308 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 17:18:19,415 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 141.47 -5202.6 15505 -20708 -20708 -0.00030478 -0.00040002 0.00034288 5.5962e+05 2024-05-08 17:18:37,356 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.166975 Performance: 65.309 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 17:18:44,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 139.45 -5105.7 15284 -20390 -20390 -0.00072385 -0.00081909 0.00081909 5.5985e+05 2024-05-08 17:19:00,763 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.163040 Performance: 65.311 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:19:07,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 140.06 -5450.1 15351 -20801 -20801 -0.00057146 -0.00034288 0.00068575 5.6001e+05 2024-05-08 17:19:23,782 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.152025 Performance: 65.314 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:19:28,007 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 137.78 -5458.2 15100 -20559 -20559 -0.00061908 -0.00080005 0.000881 5.6022e+05 2024-05-08 17:19:45,498 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.158248 Performance: 65.318 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:19:54,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 140.51 -5201.1 15400 -20601 -20601 -0.00095243 -0.0007429 0.00080005 5.6036e+05 2024-05-08 17:20:10,507 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.152150 Performance: 65.319 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:20:18,039 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 141.68 -5024.4 15528 -20552 -20552 -0.00072385 -0.00026668 0.0007429 5.6053e+05 2024-05-08 17:20:34,846 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.158080 Performance: 65.320 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:20:42,178 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 141.4 -5168.7 15498 -20667 -20667 -0.00047622 -0.00057146 0.00026668 5.6074e+05 2024-05-08 17:20:58,359 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.147842 Performance: 65.323 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:21:05,875 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 140.22 -5412.7 15368 -20781 -20781 -0.00064766 -0.0007429 0.00089529 5.6093e+05 2024-05-08 17:21:21,779 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.140599 Performance: 65.325 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:21:29,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 139.94 -5523.3 15338 -20861 -20861 -0.00059051 -0.00064766 0.0007048 5.6109e+05 2024-05-08 17:21:45,426 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.154103 Performance: 65.327 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:21:51,514 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 140.77 -5254.7 15429 -20684 -20684 -0.0007429 -0.00043812 0.00088576 5.613e+05 2024-05-08 17:22:07,426 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.155955 Performance: 65.331 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:22:16,417 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 139.4 -5573.4 15278 -20852 -20852 -0.00057146 -0.00072385 0.0007429 5.6145e+05 2024-05-08 17:22:31,469 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.151854 Performance: 65.333 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:22:38,234 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 141.44 -4978.1 15502 -20480 -20480 -0.00059051 -0.00095243 0.00091434 5.6166e+05 2024-05-08 17:22:53,695 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.143860 Performance: 65.336 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:23:07,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 139.12 -5464.3 15247 -20712 -20712 -0.00052384 -0.00064766 0.00074766 5.6187e+05 2024-05-08 17:23:22,896 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.153540 Performance: 65.334 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:23:29,582 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 138.73 -5417.3 15205 -20623 -20623 -0.00068575 -0.00083814 0.00026668 5.6207e+05 2024-05-08 17:23:46,557 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.153931 Performance: 65.336 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:23:53,380 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 141.03 -5111 15458 -20569 -20569 -0.00053336 -0.00038097 0.00038097 5.6228e+05 2024-05-08 17:24:09,174 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.153681 Performance: 65.339 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:24:12,990 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 140.85 -5005.5 15437 -20442 -20442 -0.00032383 -0.0006667 0.00045717 5.625e+05 2024-05-08 17:24:30,473 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.154398 Performance: 65.343 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:24:37,095 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 140.06 -5198 15350 -20548 -20548 -0.00052384 -0.000781 0.00068575 5.6267e+05 2024-05-08 17:24:52,955 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.151962 Performance: 65.346 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:24:58,647 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 142.48 -4969.6 15616 -20585 -20585 -0.00038097 -0.00064766 0.00053336 5.6287e+05 2024-05-08 17:25:15,014 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.157024 Performance: 65.350 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:25:20,066 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 139.27 -4931.3 15264 -20195 -20195 -0.000781 -0.00080005 0.0007048 5.6305e+05 2024-05-08 17:25:35,957 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.158367 Performance: 65.354 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:25:42,983 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 139.23 -5222.2 15260 -20482 -20482 -0.00059051 -0.00076195 -0.00038097 5.6321e+05 2024-05-08 17:25:58,978 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.157289 Performance: 65.357 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:26:05,196 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 140.31 -5148.7 15378 -20526 -20526 -0.00067623 -0.00072385 0.0007048 5.6341e+05 2024-05-08 17:26:20,860 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.164459 Performance: 65.360 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:26:26,837 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 139.48 -5257.2 15287 -20544 -20544 -0.00060956 -0.00064766 0.00045717 5.6354e+05 2024-05-08 17:26:42,589 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.162941 Performance: 65.364 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:26:48,676 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 141.55 -4830.9 15514 -20345 -20345 -0.00081909 -0.00041907 0.00049527 5.6376e+05 2024-05-08 17:27:04,353 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.159768 Performance: 65.368 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:27:09,887 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 139.86 -5120.2 15329 -20449 -20449 -0.00038097 -0.00057146 0.00051431 5.6401e+05 2024-05-08 17:27:25,517 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.164578 Performance: 65.372 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:27:31,341 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 141.56 -5089.9 15515 -20605 -20605 -0.00040002 -0.00032383 0.00089529 5.6422e+05 2024-05-08 17:27:47,141 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.162578 Performance: 65.376 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:27:53,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 139.06 -5281.4 15241 -20523 -20523 -0.0003905 -0.00068575 0.00057146 5.6433e+05 2024-05-08 17:28:11,966 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.162015 Performance: 65.377 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:28:17,542 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 139.69 -5361 15310 -20671 -20671 -0.00062861 -0.00051431 0.00064766 5.6453e+05 2024-05-08 17:28:33,363 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.160424 Performance: 65.381 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:28:36,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 142.46 -5389.5 15614 -21003 -21003 -0.00088576 -0.00056194 0.00076195 5.6472e+05 2024-05-08 17:28:57,644 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.160778 Performance: 65.382 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:29:07,738 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 141.79 -5193.1 15540 -20733 -20733 -0.00068575 -0.00038097 0.00087624 5.6495e+05 2024-05-08 17:29:24,075 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.161655 Performance: 65.382 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:29:37,160 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 139.44 -5339 15283 -20622 -20622 -0.00049527 -0.00047622 0.00076195 5.6516e+05 2024-05-08 17:29:53,009 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.165014 Performance: 65.380 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:30:01,067 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 138.15 -5764.3 15141 -20905 -20905 -0.00053336 -0.00076195 0.00022858 5.6536e+05 2024-05-08 17:30:15,877 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.151861 Performance: 65.383 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:30:22,667 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 141.17 -4925.1 15473 -20398 -20398 -0.00064766 -0.00038097 0.0002524 5.6558e+05 2024-05-08 17:30:37,914 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.160726 Performance: 65.387 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:30:43,742 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 139.28 -5452.9 15265 -20718 -20718 -0.00051431 -0.00043812 0.00064766 5.6576e+05 2024-05-08 17:30:59,241 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.150824 Performance: 65.391 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:31:06,424 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 138.35 -5342.9 15164 -20507 -20507 -0.00045717 -0.0006667 0.00072385 5.6596e+05 2024-05-08 17:31:22,352 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.163708 Performance: 65.393 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:31:29,261 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 138.48 -5683.9 15177 -20861 -20861 -0.00057146 -0.00072385 0.00053336 5.6616e+05 2024-05-08 17:31:44,680 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.160908 Performance: 65.396 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:31:51,409 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 137.75 -5226.3 15098 -20324 -20324 -0.00086672 -0.00068575 0.00077623 5.6635e+05 2024-05-08 17:32:06,948 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.162693 Performance: 65.400 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:32:11,898 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 138.76 -5391.8 15209 -20600 -20600 -0.00085719 -0.00021906 0.00055241 5.6649e+05 2024-05-08 17:32:27,449 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.156333 Performance: 65.404 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:32:33,593 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 141.17 -5043.7 15472 -20516 -20516 -7.6195e-05 -0.00075242 0.00087624 5.667e+05 2024-05-08 17:32:49,734 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.147768 Performance: 65.408 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:33:02,746 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 140.84 -5127.5 15436 -20563 -20563 -0.00061908 -0.00068575 0.00080005 5.669e+05 2024-05-08 17:33:18,939 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.155988 Performance: 65.405 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:33:30,776 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 139.14 -5342.6 15250 -20592 -20592 -0.00081909 -0.00041907 0.000781 5.6703e+05 2024-05-08 17:33:46,334 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.158251 Performance: 65.405 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:33:52,417 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 139.7 -4944 15311 -20255 -20255 -0.00049527 -0.00072385 0.00072385 5.6727e+05 2024-05-08 17:34:07,915 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.161759 Performance: 65.408 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:34:14,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 139.89 -5101.4 15332 -20434 -20434 -0.00038097 -0.00045717 0.00030478 5.6743e+05 2024-05-08 17:34:29,974 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.151920 Performance: 65.412 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:34:36,222 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 138.26 -5087.3 15153 -20241 -20241 -0.00076195 -0.00054289 0.00053336 5.6762e+05 2024-05-08 17:34:52,113 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.154771 Performance: 65.415 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:34:57,919 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 139.12 -5080.2 15248 -20328 -20328 -0.00068575 -0.00064766 0.00080005 5.6779e+05 2024-05-08 17:35:13,664 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.152052 Performance: 65.419 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:35:19,739 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 138.72 -5228.4 15204 -20432 -20432 -0.00059051 -0.00060956 0.00068575 5.6792e+05 2024-05-08 17:35:35,578 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.152772 Performance: 65.422 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:35:42,286 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 139.93 -5099.5 15337 -20436 -20436 -0.00087624 -0.00076195 0.00059051 5.6812e+05 2024-05-08 17:35:58,491 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.158792 Performance: 65.425 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:36:04,411 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 140.44 -4858.2 15392 -20250 -20250 -0.00053336 -0.00070004 0.00049527 5.6829e+05 2024-05-08 17:36:20,445 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.163770 Performance: 65.429 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:36:26,652 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 139.75 -4653.3 15317 -19970 -19970 -0.00060956 -0.00068575 0.00020954 5.6846e+05 2024-05-08 17:36:42,650 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.151645 Performance: 65.432 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:36:49,190 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 141.26 -4642.7 15482 -20125 -20125 -0.00082862 -0.00064766 0.00041907 5.6866e+05 2024-05-08 17:37:04,949 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.161633 Performance: 65.435 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:37:10,930 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 139.4 -4979.7 15279 -20259 -20259 -0.0006667 -0.00060956 0.00088576 5.6881e+05 2024-05-08 17:37:28,440 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.146805 Performance: 65.437 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:37:34,468 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 141.67 -4658.9 15527 -20186 -20186 -0.00083814 -0.00080005 0.00060956 5.6901e+05 2024-05-08 17:37:49,836 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.153119 Performance: 65.441 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:37:56,931 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 139.13 -5280.2 15249 -20529 -20529 -0.00060956 -0.00041907 0.00041907 5.6914e+05 2024-05-08 17:38:15,597 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.155506 Performance: 65.442 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:38:22,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 138.38 -5383 15167 -20550 -20550 -0.00034288 -0.00069528 0.00049527 5.6934e+05 2024-05-08 17:38:37,171 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.156034 Performance: 65.446 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:38:43,437 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 139.26 -5311.2 15263 -20574 -20574 -0.00060956 -0.00080005 0.00076195 5.695e+05 2024-05-08 17:39:00,005 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.148650 Performance: 65.448 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:39:05,714 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 142.06 -4713.5 15570 -20284 -20284 -0.00038097 -0.00062861 0.00080005 5.6972e+05 2024-05-08 17:39:21,281 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.150153 Performance: 65.452 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:39:25,561 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 140.3 -4692.2 15377 -20069 -20069 -0.00058575 -0.00038097 0.00043812 5.6991e+05 2024-05-08 17:39:42,149 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.151266 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:39:48,295 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 140.68 -4552.8 15419 -19972 -19972 -0.00030478 -0.00058099 0.00049527 5.7006e+05 2024-05-08 17:40:04,206 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.150071 Performance: 65.460 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:40:10,651 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 138.6 -4866.4 15191 -20057 -20057 -0.00083814 -0.00080005 0.00030478 5.7022e+05 2024-05-08 17:40:26,471 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.157274 Performance: 65.463 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:40:31,766 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 141.02 -4569.2 15456 -20025 -20025 -0.00045717 -0.00047622 0.0010001 5.7037e+05 2024-05-08 17:40:48,426 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.154147 Performance: 65.467 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:40:54,446 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 140.09 -4602.3 15354 -19956 -19956 -0.00045717 -0.00085719 0.00068575 5.7054e+05 2024-05-08 17:41:10,172 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.146389 Performance: 65.470 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:41:16,141 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 140.66 -4869.4 15416 -20286 -20286 -0.000781 -0.0007429 0.00095243 5.707e+05 2024-05-08 17:41:32,029 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.144697 Performance: 65.474 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:41:38,028 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 138.58 -4854.6 15189 -20044 -20044 -0.00046193 -0.00048574 0.00081909 5.7091e+05 2024-05-08 17:41:54,075 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.161647 Performance: 65.477 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:41:59,369 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 138.66 -4944.3 15197 -20141 -20141 -0.00036193 -0.00080005 0.00064766 5.7106e+05 2024-05-08 17:42:16,911 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.149493 Performance: 65.480 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:42:21,995 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 140.24 -4910.2 15371 -20281 -20281 -0.00050479 -0.00034288 0.00068575 5.7127e+05 2024-05-08 17:42:38,902 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.157207 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 17:42:45,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 141.33 -4606.9 15490 -20097 -20097 -0.00032383 -0.00020954 0.0006667 5.7149e+05 2024-05-08 17:43:01,226 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.151816 Performance: 65.487 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:43:07,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 140.91 -4535.1 15444 -19979 -19979 -7.6195e-05 -0.00049527 0.0003905 5.7171e+05 2024-05-08 17:43:23,211 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.153310 Performance: 65.490 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:43:32,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 139.96 -4675.8 15340 -20016 -20016 -0.00041907 -0.00038097 0.00045717 5.7182e+05 2024-05-08 17:43:48,678 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.156812 Performance: 65.491 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:43:54,522 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 139.41 -4914.8 15279 -20194 -20194 -0.00040002 -0.00045717 0.0004286 5.7195e+05 2024-05-08 17:44:10,296 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.146389 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:44:23,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 140.14 -4674.2 15360 -20034 -20034 -0.00049527 -0.00044764 0.00065718 5.7213e+05 2024-05-08 17:44:39,287 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.154269 Performance: 65.492 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:44:45,506 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 139.39 -4721.2 15278 -19999 -19999 -0.00037145 -0.00045717 0.00047146 5.7236e+05 2024-05-08 17:45:00,549 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.146419 Performance: 65.496 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:45:04,675 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 139 -4675.5 15234 -19910 -19910 -0.00079528 -0.00041907 0.00071433 5.7258e+05 2024-05-08 17:45:22,032 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.148676 Performance: 65.500 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:45:28,691 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 140.5 -4405.2 15398 -19804 -19804 -0.00064766 -0.00034288 0.00099053 5.7272e+05 2024-05-08 17:45:44,064 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.152962 Performance: 65.503 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:45:51,146 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 139.02 -4838.3 15237 -20076 -20076 -0.00081909 -0.00095243 0.00043812 5.7283e+05 2024-05-08 17:46:06,749 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.159578 Performance: 65.506 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:46:13,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 140.26 -4622 15373 -19995 -19995 -0.00076195 -0.00045717 0.00040002 5.7303e+05 2024-05-08 17:46:30,006 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.155096 Performance: 65.509 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:46:36,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 139.97 -5043.5 15341 -20385 -20385 -0.00068575 -0.00072385 0.00080005 5.7316e+05 2024-05-08 17:46:52,346 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.150340 Performance: 65.512 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:46:58,254 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 140.21 -4803.7 15368 -20171 -20171 -0.00091434 -0.00093339 0.00053336 5.7338e+05 2024-05-08 17:47:14,051 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.147805 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:47:19,440 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 140.73 -4613.7 15425 -20038 -20038 -0.00060956 -0.00076195 0.00055241 5.7355e+05 2024-05-08 17:47:37,818 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.157667 Performance: 65.518 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:47:46,203 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 139.85 -4567.9 15328 -19896 -19896 -0.00045717 -0.00048574 0.00060956 5.737e+05 2024-05-08 17:48:01,402 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.159626 Performance: 65.520 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:48:27,424 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 139.86 -4594.9 15329 -19924 -19924 -0.00060956 -0.00060956 0.00043812 5.7383e+05 2024-05-08 17:48:43,051 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.157328 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:48:58,447 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 139.11 -4683.1 15247 -19930 -19930 -0.00092386 -0.00026668 0.0005667 5.7401e+05 2024-05-08 17:49:14,875 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.163301 Performance: 65.504 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:49:18,555 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 139.41 -4805.9 15280 -20085 -20085 -0.00049527 -0.00068575 0.00080005 5.7414e+05 2024-05-08 17:49:36,222 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.189648 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:49:42,375 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 143.13 -4396.3 15687 -20083 -20083 -0.00060956 -0.00072385 0.00063813 5.7437e+05 2024-05-08 17:49:58,428 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.160376 Performance: 65.511 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:50:05,448 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 139.45 -4681.8 15284 -19966 -19966 -0.00028573 -0.00051431 0.00088576 5.7452e+05 2024-05-08 17:50:21,618 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.166424 Performance: 65.513 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:50:26,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 138.08 -4555.6 15134 -19690 -19690 -0.00057146 -0.00060956 0.00045717 5.7468e+05 2024-05-08 17:50:42,862 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.171019 Performance: 65.517 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:50:49,783 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 141.55 -4636.9 15514 -20150 -20150 -0.00076195 -0.00087624 0.00083338 5.7482e+05 2024-05-08 17:51:05,276 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.162547 Performance: 65.520 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:51:12,355 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 139.13 -4920.6 15249 -20169 -20169 -0.00068575 -0.00030478 0.000781 5.7498e+05 2024-05-08 17:51:28,047 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.162966 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:51:33,459 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 138.92 -4600.5 15226 -19827 -19827 -0.00054289 -0.00053336 0.00027621 5.7517e+05 2024-05-08 17:51:51,610 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.159798 Performance: 65.525 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:51:57,706 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 140.34 -4693.7 15381 -20075 -20075 -0.0007429 -0.00084767 0.00057146 5.753e+05 2024-05-08 17:52:13,124 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.159508 Performance: 65.529 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:52:34,742 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 140.54 -4526.1 15404 -19930 -19930 -0.00034764 -0.00049527 0.00091434 5.7548e+05 2024-05-08 17:52:50,191 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.157688 Performance: 65.521 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:53:07,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 140.92 -4559.3 15445 -20005 -20005 -0.0004286 -0.00041907 0.00053336 5.7564e+05 2024-05-08 17:53:23,624 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.160873 Performance: 65.515 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 17:53:29,340 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 140.35 -4578 15383 -19961 -19961 -0.00083814 -0.00068575 0.00034288 5.7585e+05 2024-05-08 17:53:45,071 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.154700 Performance: 65.519 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:53:51,171 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 140.31 -4790.8 15378 -20169 -20169 -0.00057146 -0.00068575 0.00057146 5.7596e+05 2024-05-08 17:54:07,197 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.154764 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:54:16,717 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 141.17 -4609.7 15472 -20082 -20082 -0.00089529 -0.00047622 0.00095243 5.762e+05 2024-05-08 17:54:32,442 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.161007 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:54:36,950 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 138.56 -4810.4 15187 -19997 -19997 -0.00064766 -0.00053336 0.00041907 5.7633e+05 2024-05-08 17:54:54,427 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.165666 Performance: 65.527 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:55:00,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 139.09 -4692.3 15245 -19937 -19937 -0.00026668 -0.00026668 0.00091434 5.7652e+05 2024-05-08 17:55:15,894 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.157837 Performance: 65.530 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:55:21,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 140.58 -4552.2 15407 -19960 -19960 -0.00072385 -0.00053336 0.00087624 5.767e+05 2024-05-08 17:55:37,382 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.152579 Performance: 65.534 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:55:43,425 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 139.93 -4338.2 15336 -19674 -19674 -0.00080005 -0.00059527 0.00097148 5.7688e+05 2024-05-08 17:55:58,888 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.168906 Performance: 65.538 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:56:05,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 140.85 -4534.4 15437 -19972 -19972 -0.00034288 -0.00064766 0.00055241 5.7705e+05 2024-05-08 17:56:20,943 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.159906 Performance: 65.541 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:56:30,796 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 139.56 -4784.7 15296 -20081 -20081 -0.00053336 -0.0010858 0.00060003 5.7724e+05 2024-05-08 17:56:46,289 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.145713 Performance: 65.542 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:57:10,007 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 139.55 -4562.4 15295 -19857 -19857 -0.00083338 -0.00084767 0.00086672 5.7743e+05 2024-05-08 17:57:25,619 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.161800 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 17:57:31,556 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 140.96 -4453.2 15450 -19903 -19903 -0.00089529 -0.00036669 0.00041907 5.7761e+05 2024-05-08 17:57:47,501 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.165678 Performance: 65.535 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:57:53,719 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 139.52 -4884.4 15292 -20176 -20176 -0.00057146 -0.00056194 0.00080005 5.7772e+05 2024-05-08 17:58:09,797 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.164930 Performance: 65.539 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:58:15,077 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 139.21 -4865 15258 -20123 -20123 -0.00095243 -0.00049527 0.00041907 5.7796e+05 2024-05-08 17:58:30,692 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.161327 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:58:37,372 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 140.8 -4567.5 15432 -19999 -19999 -0.00061908 -0.00056194 0.00040002 5.7814e+05 2024-05-08 17:58:53,011 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.164742 Performance: 65.546 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:58:58,410 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 140.98 -4707.1 15452 -20159 -20159 -0.00080005 -0.00076195 0.000781 5.7828e+05 2024-05-08 17:59:14,776 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.165445 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 17:59:21,044 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 141.66 -4609.9 15526 -20136 -20136 -0.00045717 -0.00034288 0.00067623 5.7848e+05 2024-05-08 17:59:37,497 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.158167 Performance: 65.552 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 17:59:43,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 139.86 -4707.6 15329 -20036 -20036 -0.0006048 -0.00060956 0.00087624 5.7861e+05 2024-05-08 17:59:58,939 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.153022 Performance: 65.556 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:00:04,669 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 140.86 -4553.1 15438 -19991 -19991 -0.00083814 -0.00032383 0.00068575 5.7881e+05 2024-05-08 18:00:20,475 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.157409 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:00:26,128 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 139.61 -4642 15301 -19943 -19943 -0.00038097 -0.00055241 0.00082862 5.7901e+05 2024-05-08 18:00:41,772 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.161456 Performance: 65.564 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:01:00,966 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 138.73 -5053 15205 -20258 -20258 -0.00059051 -0.00053336 0.00068575 5.7914e+05 2024-05-08 18:01:16,597 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.139974 Performance: 65.557 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:01:37,275 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 143.53 -4287.6 15731 -20018 -20018 -0.00055241 -0.00076195 0.00045717 5.7933e+05 2024-05-08 18:01:52,352 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.152828 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:01:58,806 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 137.43 -4991.2 15063 -20054 -20054 -0.00047622 -0.00060956 0.0007429 5.7948e+05 2024-05-08 18:02:14,497 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.165616 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:02:22,485 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 141.01 -4866.6 15454 -20321 -20321 -0.00085719 -0.00050479 0.00083814 5.7963e+05 2024-05-08 18:02:37,832 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.165124 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:02:44,508 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 138.78 -5244.5 15210 -20455 -20455 -0.00080957 -0.00045717 0.00060956 5.7981e+05 2024-05-08 18:03:00,207 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.172114 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:03:06,143 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 139.64 -5030.7 15304 -20335 -20335 -0.00047622 -0.00095243 0.00030478 5.7996e+05 2024-05-08 18:03:22,138 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.159918 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:03:26,916 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 137.44 -5186.8 15064 -20250 -20250 -0.0007429 -0.00047622 0.00051431 5.8015e+05 2024-05-08 18:03:42,948 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.164300 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:03:51,645 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 139.47 -4798 15286 -20084 -20084 -0.00062861 -0.00045717 0.00083814 5.8027e+05 2024-05-08 18:04:06,644 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.162917 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:04:13,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 137.76 -5013.2 15098 -20112 -20112 -0.00067623 -0.00064766 0.00093339 5.8045e+05 2024-05-08 18:04:29,138 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.154959 Performance: 65.571 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:04:34,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 137.45 -5269.2 15065 -20334 -20334 -0.00068575 -0.00070956 0.00047622 5.806e+05 2024-05-08 18:04:51,142 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.154633 Performance: 65.574 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:05:15,009 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 139.91 -4759.7 15334 -20094 -20094 -0.00040002 -0.00050479 0.00049527 5.8076e+05 2024-05-08 18:05:30,502 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.151763 Performance: 65.564 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:05:45,194 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 140.77 -4591.2 15429 -20020 -20020 -0.00053336 -0.000781 0.00068575 5.8099e+05 2024-05-08 18:06:02,274 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.146732 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:06:08,693 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 140.13 -4550.4 15358 -19909 -19909 -0.00034288 -0.00055241 0.00015239 5.8114e+05 2024-05-08 18:06:23,757 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.155452 Performance: 65.564 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:06:29,241 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 140.01 -4831.9 15345 -20177 -20177 -0.00099053 -0.00053336 0.00022858 5.8131e+05 2024-05-08 18:06:45,396 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.153244 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:06:51,993 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 140.73 -4477.2 15424 -19901 -19901 -0.00085719 -0.00059051 0.00030478 5.815e+05 2024-05-08 18:07:07,717 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.165298 Performance: 65.571 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:07:14,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 140.31 -4483.7 15378 -19862 -19862 -0.00038097 -0.00080005 0.00032383 5.8164e+05 2024-05-08 18:07:29,252 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.156005 Performance: 65.574 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:07:36,351 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 139.87 -4674.9 15330 -20005 -20005 -0.00062861 -0.00051431 0.0007048 5.8183e+05 2024-05-08 18:07:51,214 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.135789 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:07:56,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 142.91 -4355.9 15663 -20019 -20019 -0.0011048 -0.0007429 0.0005286 5.8198e+05 2024-05-08 18:08:12,980 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.151319 Performance: 65.581 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:08:21,677 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 141.44 -4618.9 15502 -20121 -20121 -0.00041907 -0.00049527 0.0007048 5.8217e+05 2024-05-08 18:08:37,413 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.154809 Performance: 65.583 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:08:43,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 141.32 -4584.9 15489 -20074 -20074 -0.00076195 -0.00059051 0.00080005 5.8235e+05 2024-05-08 18:08:58,841 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.142343 Performance: 65.587 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:09:08,383 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 140.27 -4635.4 15374 -20009 -20009 -0.00043812 -0.00059051 0.00045717 5.825e+05 2024-05-08 18:09:24,766 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.147289 Performance: 65.587 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:09:49,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 140.94 -4680.2 15448 -20128 -20128 -0.00076195 -0.00059051 0.00038097 5.827e+05 2024-05-08 18:10:05,068 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.154449 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:10:11,749 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 141.46 -4466.9 15505 -19972 -19972 -0.00045717 -0.00059051 0.00049527 5.8289e+05 2024-05-08 18:10:27,950 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.156070 Performance: 65.579 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:10:32,599 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 137.8 -4897.6 15103 -20001 -20001 -0.00068575 -0.00019049 0.00040955 5.8302e+05 2024-05-08 18:10:48,849 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.142302 Performance: 65.583 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:10:59,696 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 140.14 -4842.7 15360 -20202 -20202 -0.00068575 -0.00083814 0.00057146 5.8322e+05 2024-05-08 18:11:15,721 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.153482 Performance: 65.583 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:11:21,867 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 141.36 -4823 15493 -20316 -20316 -0.00072385 -0.00080005 0.0007429 5.8339e+05 2024-05-08 18:11:37,915 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.158188 Performance: 65.586 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:11:42,911 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 139.33 -5109.1 15271 -20380 -20380 -0.00076195 -0.00068575 0.00059051 5.8356e+05 2024-05-08 18:11:59,472 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.160522 Performance: 65.589 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:12:05,632 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 139.47 -5029 15286 -20315 -20315 -0.00053336 -0.0003524 0.00060956 5.8377e+05 2024-05-08 18:12:21,505 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.165604 Performance: 65.593 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:12:27,726 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 140.24 -4903.4 15370 -20274 -20274 -0.00030478 -0.00047622 0.00043812 5.8396e+05 2024-05-08 18:12:43,000 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.154473 Performance: 65.596 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:12:46,904 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 140.98 -4870.3 15452 -20322 -20322 -0.0007048 -0.00064766 0.00080957 5.8416e+05 2024-05-08 18:13:04,554 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.149878 Performance: 65.600 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:13:11,336 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 140.26 -4921.7 15373 -20295 -20295 -0.00064766 -0.00076195 0.00043812 5.8432e+05 2024-05-08 18:13:27,482 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.151850 Performance: 65.603 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:13:53,244 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 140.58 -5055.3 15407 -20463 -20463 -0.0006667 -0.00038097 0.00051431 5.8453e+05 2024-05-08 18:14:08,628 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.165500 Performance: 65.591 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:14:13,529 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 140.4 -4991.1 15388 -20379 -20379 -0.00051431 -0.00059051 0.00045717 5.8478e+05 2024-05-08 18:14:30,685 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.151880 Performance: 65.595 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:14:36,496 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 142.51 -4899 15619 -20518 -20518 -0.00029525 -0.00045717 0.00083814 5.8493e+05 2024-05-08 18:14:51,705 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.149482 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:14:57,530 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 139.64 -5006.9 15304 -20311 -20311 -0.00057146 -0.00062861 0.00069528 5.8516e+05 2024-05-08 18:15:13,079 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.151357 Performance: 65.602 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:15:17,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 140.37 -4670.7 15384 -20055 -20055 -0.00076195 -0.00040002 0.00064766 5.8529e+05 2024-05-08 18:15:35,026 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.149154 Performance: 65.606 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:15:40,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 138.81 -4799.5 15213 -20013 -20013 -0.00060956 -0.0007429 0.00049527 5.8552e+05 2024-05-08 18:15:56,807 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.148528 Performance: 65.609 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:02,763 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 141.38 -4466.5 15495 -19961 -19961 -0.00058099 -0.00053336 0.00064766 5.8572e+05 2024-05-08 18:16:19,085 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.163426 Performance: 65.612 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:26,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 141.23 -4832.3 15478 -20311 -20311 -0.00076195 -0.00040002 0.00089529 5.8587e+05 2024-05-08 18:16:43,239 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.148457 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:50,778 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 140.04 -4904.1 15348 -20252 -20252 -0.00038097 -0.00081909 0.00049527 5.8603e+05 2024-05-08 18:17:06,712 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.159034 Performance: 65.616 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:17:13,880 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 137.83 -5237 15106 -20343 -20343 -0.00099529 -0.0007048 0.00040002 5.8622e+05 2024-05-08 18:17:29,226 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.153610 Performance: 65.619 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:17:47,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 140.18 -4859.2 15364 -20223 -20223 -0.00054289 -0.00041907 0.00087624 5.8644e+05 2024-05-08 18:18:05,848 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.165877 Performance: 65.611 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:18:24,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 138.81 -4986.8 15213 -20200 -20200 -0.00080005 -0.00022858 0.00034288 5.8658e+05 2024-05-08 18:18:40,252 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.159331 Performance: 65.605 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:18:46,186 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 140.7 -4563.5 15421 -19984 -19984 -0.00053336 -0.00061908 0.00076195 5.8683e+05 2024-05-08 18:19:01,396 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.142270 Performance: 65.609 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:19:08,990 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 140.94 -4735.9 15447 -20183 -20183 -0.00034288 -0.00045717 0.00045717 5.87e+05 2024-05-08 18:19:25,503 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.147208 Performance: 65.611 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:19:31,504 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 139.31 -4814.8 15269 -20084 -20084 -0.00068575 -0.00045717 0.00061908 5.8715e+05 2024-05-08 18:19:46,971 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.144550 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:19:57,072 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 141.54 -4404.8 15513 -19917 -19917 -0.00081909 -0.00040002 0.00043812 5.8736e+05 2024-05-08 18:20:12,916 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.145991 Performance: 65.615 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:20:20,177 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 139.4 -4888.9 15278 -20167 -20167 -0.00040002 -0.00076195 0.00059051 5.8757e+05 2024-05-08 18:20:35,673 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.139920 Performance: 65.617 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:20:46,558 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 139.59 -5054 15299 -20353 -20353 -0.00091434 -0.00067623 0.00080005 5.8773e+05 2024-05-08 18:21:02,133 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.154742 Performance: 65.617 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:21:08,419 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 138.58 -4893.3 15188 -20082 -20082 -0.00047622 -0.00038097 0.00030478 5.8792e+05 2024-05-08 18:21:23,634 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.143122 Performance: 65.621 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:21:30,311 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 139.6 -4623.9 15301 -19925 -19925 -0.00051431 -0.00045717 0.00060956 5.8809e+05 2024-05-08 18:21:45,701 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.153678 Performance: 65.624 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:22:11,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 140.05 -4686.3 15350 -20036 -20036 -0.00073337 -0.00062384 0.00064766 5.8823e+05 2024-05-08 18:22:27,324 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.153303 Performance: 65.613 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:22:40,678 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 140.44 -4755.9 15393 -20149 -20149 -0.00083814 0.00019049 0.00060956 5.8842e+05 2024-05-08 18:22:56,522 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.170472 Performance: 65.611 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:23:02,258 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 140.85 -4806.4 15437 -20244 -20244 -0.00064766 -0.00051431 0.00053574 5.8857e+05 2024-05-08 18:23:18,175 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.163894 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:23:24,196 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 141.27 -4890.5 15483 -20374 -20374 -0.00060956 -0.00025716 0.00049527 5.8875e+05 2024-05-08 18:23:40,014 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.160169 Performance: 65.617 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:23:45,737 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 140.07 -4722 15352 -20074 -20074 -0.00083814 -0.00076195 0.00057146 5.8898e+05 2024-05-08 18:24:01,236 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.156879 Performance: 65.621 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:24:06,361 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 140.43 -4959.5 15391 -20350 -20350 -0.00068575 0.00022858 0.00064766 5.8913e+05 2024-05-08 18:24:22,395 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.158954 Performance: 65.625 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:24:30,009 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 140.46 -4904.1 15394 -20298 -20298 -0.00051431 -0.00038097 0.00068575 5.8931e+05 2024-05-08 18:24:45,915 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.165873 Performance: 65.627 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:24:52,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 141.62 -4986.6 15522 -20509 -20509 -0.00068575 -0.00069528 0.00071433 5.8948e+05 2024-05-08 18:25:07,979 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.161766 Performance: 65.631 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:25:13,452 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 138.93 -5311.6 15227 -20539 -20539 -0.00030478 -0.00041907 0.00040002 5.8968e+05 2024-05-08 18:25:29,223 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.159238 Performance: 65.634 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:25:37,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 138.07 -5221.9 15132 -20354 -20354 -0.00057146 -0.00034288 0.00038097 5.8987e+05 2024-05-08 18:25:53,062 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.155243 Performance: 65.636 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:26:04,197 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 138.21 -5397.2 15148 -20545 -20545 -0.00046193 -0.00072385 0.00044764 5.9006e+05 2024-05-08 18:26:19,751 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.148634 Performance: 65.636 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:26:39,770 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 138.99 -5174.8 15233 -20408 -20408 -0.00050955 -0.00087624 0.00068575 5.9027e+05 2024-05-08 18:26:55,731 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.162503 Performance: 65.629 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:27:01,424 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 140.16 -5163.7 15361 -20525 -20525 -0.00062384 -0.00080005 0.00043812 5.9049e+05 2024-05-08 18:27:17,209 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.162715 Performance: 65.632 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:27:23,676 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 139.86 -4966 15329 -20295 -20295 -0.00084767 -0.00065718 0.00055241 5.9068e+05 2024-05-08 18:27:39,611 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.166216 Performance: 65.635 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:27:45,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 138.99 -5232.5 15233 -20466 -20466 -0.00049527 -0.00045717 0.00082386 5.9085e+05 2024-05-08 18:28:01,125 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.169413 Performance: 65.639 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:28:07,473 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 141.35 -5196.2 15492 -20688 -20688 -0.00061908 -0.00053336 0.00064766 5.9102e+05 2024-05-08 18:28:23,400 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.162898 Performance: 65.642 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:28:26,884 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 139.58 -5481.6 15298 -20780 -20780 -0.00032383 -0.00072385 0.0007048 5.9123e+05 2024-05-08 18:28:44,117 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.165568 Performance: 65.646 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:28:49,670 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 138.62 -5309.4 15192 -20502 -20502 -0.00064766 -0.00058099 0.00072385 5.9142e+05 2024-05-08 18:29:05,423 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.167283 Performance: 65.650 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:29:11,082 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 139.93 -5329.7 15336 -20666 -20666 -0.00030478 -0.0003905 0.0010286 5.9159e+05 2024-05-08 18:29:27,043 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.162594 Performance: 65.654 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:29:33,204 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 138.75 -5475 15207 -20682 -20682 -0.00076195 -0.00041907 0.00057622 5.9177e+05 2024-05-08 18:29:48,363 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.158276 Performance: 65.657 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:29:56,040 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 142.38 -5006.9 15605 -20612 -20612 -0.00068575 -0.00062861 0.00076195 5.9196e+05 2024-05-08 18:30:11,503 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.160748 Performance: 65.660 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:30:36,404 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 137.44 -5543.8 15063 -20607 -20607 -0.00080005 -0.00083814 0.00053336 5.9213e+05 2024-05-08 18:30:52,165 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.160923 Performance: 65.649 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:31:04,137 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 139.21 -5228.1 15258 -20486 -20486 -0.00045717 -0.00038097 0.00022858 5.9229e+05 2024-05-08 18:31:19,097 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.164384 Performance: 65.649 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:31:28,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 138.37 -5501.4 15166 -20667 -20667 -0.00040002 -0.00055241 0.00026668 5.9245e+05 2024-05-08 18:31:44,450 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.153487 Performance: 65.649 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:31:50,020 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 142.68 -4952.5 15638 -20590 -20590 -0.00040002 -0.00045717 0.00064766 5.9264e+05 2024-05-08 18:32:06,039 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.154125 Performance: 65.653 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:32:11,625 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 142.03 -4776.1 15566 -20342 -20342 -0.00068575 -0.00064766 0.00060956 5.9288e+05 2024-05-08 18:32:27,570 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.152187 Performance: 65.656 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:32:33,893 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 137.97 -5289.3 15121 -20411 -20411 -0.00084767 -0.00041907 0.00055241 5.9305e+05 2024-05-08 18:32:49,512 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.153747 Performance: 65.660 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:32:54,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 137.96 -5680.7 15120 -20801 -20801 -0.0010286 -0.00057146 0.00087624 5.9321e+05 2024-05-08 18:33:10,445 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.154712 Performance: 65.664 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:33:16,463 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 138.64 -5145.7 15196 -20341 -20341 -0.00076195 -0.00049527 0.0004286 5.9344e+05 2024-05-08 18:33:34,021 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.160508 Performance: 65.666 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:33:40,075 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 139.79 -5099.6 15321 -20421 -20421 -0.00038097 -0.00087624 0.00038097 5.936e+05 2024-05-08 18:33:55,548 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.155671 Performance: 65.669 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:34:01,251 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 138.66 -5191.7 15198 -20389 -20389 -0.00096196 -0.00085719 0.00076195 5.9383e+05 2024-05-08 18:34:17,280 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.151466 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:34:43,988 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 140.53 -5098 15402 -20500 -20500 -0.00083814 -0.00049527 0.00049527 5.9394e+05 2024-05-08 18:34:59,897 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.164673 Performance: 65.661 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:35:17,026 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 139.69 -5305.3 15310 -20615 -20615 -0.00068575 -0.00053336 0.00030478 5.9415e+05 2024-05-08 18:35:32,892 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.145334 Performance: 65.656 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:35:38,820 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 141.85 -4712.8 15547 -20259 -20259 -0.00068575 -0.0007429 0.00037145 5.9429e+05 2024-05-08 18:35:54,601 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.139679 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:36:01,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 138.64 -5003.4 15195 -20198 -20198 -0.00060956 -0.00082862 0.00043812 5.9452e+05 2024-05-08 18:36:16,995 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.142119 Performance: 65.662 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:36:23,506 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 140.23 -4967.7 15370 -20338 -20338 -0.0007429 -0.00051431 0.00055241 5.9465e+05 2024-05-08 18:36:39,305 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.147213 Performance: 65.665 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:36:46,584 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 142.13 -4800.1 15577 -20378 -20378 -0.00057146 -0.00087624 0.00083814 5.9482e+05 2024-05-08 18:37:02,560 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.148012 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:37:09,727 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 142.02 -4975.7 15566 -20542 -20542 -0.00034288 -0.00062861 0.0010286 5.9499e+05 2024-05-08 18:37:25,791 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.152912 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:37:32,799 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 140.62 -4601.6 15412 -20013 -20013 -0.00028573 -0.00081909 0.00057146 5.9515e+05 2024-05-08 18:37:48,178 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.155190 Performance: 65.673 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:37:52,543 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 138.86 -4905.5 15219 -20124 -20124 -0.00083814 -0.00062861 0.00080005 5.9539e+05 2024-05-08 18:38:10,788 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.146631 Performance: 65.675 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:38:17,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 141.24 -4599.4 15480 -20079 -20079 -0.00059051 -0.00041907 0.00041907 5.9554e+05 2024-05-08 18:38:33,289 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.156348 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:38:50,895 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 139 -5035.3 15234 -20270 -20270 -0.00076195 -0.00080005 0.00045717 5.9573e+05 2024-05-08 18:39:06,617 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.155398 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:39:32,503 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 140.56 -4841.8 15405 -20247 -20247 -0.00047622 -0.00045717 0.0007429 5.9589e+05 2024-05-08 18:39:47,863 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.160288 Performance: 65.662 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:39:56,581 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 141.24 -4386.2 15480 -19866 -19866 -0.00032383 -0.00049527 0.00076195 5.961e+05 2024-05-08 18:40:13,503 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.146202 Performance: 65.662 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:40:18,339 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 142.03 -4558.5 15567 -20125 -20125 -0.00087624 -0.00040002 0.00059051 5.9623e+05 2024-05-08 18:40:35,607 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.152680 Performance: 65.665 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:40:43,124 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 140.86 -4644.7 15439 -20084 -20084 -0.00062861 -0.00071433 0.00030478 5.9643e+05 2024-05-08 18:40:59,088 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.167293 Performance: 65.668 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:41:06,487 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 138.62 -4899.2 15193 -20092 -20092 -0.00083814 -0.00046669 0.0010096 5.9663e+05 2024-05-08 18:41:22,092 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.159608 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:41:32,668 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 138.22 -4948.2 15149 -20098 -20098 -0.00083814 -7.6195e-05 0.00068575 5.9678e+05 2024-05-08 18:41:48,170 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.161856 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:42:00,042 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 141.35 -4554.9 15493 -20048 -20048 -0.0006667 -0.00057146 0.0004286 5.9694e+05 2024-05-08 18:42:14,718 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.173218 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:42:21,240 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 139.58 -4670.8 15298 -19969 -19969 -0.00059051 -0.00080005 -0.00015239 5.9712e+05 2024-05-08 18:42:36,924 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.152995 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:42:41,499 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 140.3 -4716.7 15377 -20094 -20094 -0.00040002 -0.00053336 0.00034288 5.9729e+05 2024-05-08 18:43:09,514 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.157750 Performance: 65.668 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:43:37,403 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 141.3 -4176 15487 -19663 -19663 -0.00055241 -0.00072385 0.00060956 5.9747e+05 2024-05-08 18:43:53,230 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.163592 Performance: 65.655 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:43:59,461 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 138.22 -4730.4 15149 -19879 -19879 -0.00036193 -0.00057146 0.00067623 5.9766e+05 2024-05-08 18:44:15,175 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.159890 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:44:20,446 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 139.82 -4653.1 15324 -19977 -19977 -0.0007429 -0.00049527 0.00045717 5.9779e+05 2024-05-08 18:44:35,391 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.153659 Performance: 65.663 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:44:42,597 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 139.05 -4510.1 15240 -19750 -19750 -0.00067623 -0.00068575 0.00011429 5.9797e+05 2024-05-08 18:44:57,501 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.135366 Performance: 65.666 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:45:03,856 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 142.05 -4504.1 15569 -20073 -20073 -0.00026668 -0.00062861 0.00064766 5.9812e+05 2024-05-08 18:45:19,885 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.160574 Performance: 65.669 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:45:25,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 140.21 -4826.8 15367 -20194 -20194 -0.00057146 -0.00045717 0.00049527 5.9825e+05 2024-05-08 18:45:41,321 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.163025 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:45:47,878 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 139.87 -4899.9 15330 -20230 -20230 -0.00045717 -0.00034288 0.00038097 5.9842e+05 2024-05-08 18:46:03,933 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.161672 Performance: 65.676 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:46:10,747 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 141.29 -4638.4 15486 -20124 -20124 -0.00083814 -0.00083814 0.00043812 5.9859e+05 2024-05-08 18:46:26,833 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.163470 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:46:32,074 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 139.7 -4641.7 15312 -19953 -19953 -0.00072385 -0.00040002 0.00057146 5.9879e+05 2024-05-08 18:46:47,852 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.163827 Performance: 65.682 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:46:55,395 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 141.22 -4876.8 15478 -20355 -20355 -0.00047146 -0.00068575 0.00030478 5.9894e+05 2024-05-08 18:47:11,155 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.142282 Performance: 65.684 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:47:34,789 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 138.07 -4996.5 15132 -20129 -20129 -0.00077147 -0.00036193 0.00041907 5.9907e+05 2024-05-08 18:47:50,787 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.149664 Performance: 65.674 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:48:10,322 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 141.34 -4950.5 15491 -20442 -20442 -0.00067623 -0.00068575 0.00026668 5.992e+05 2024-05-08 18:48:25,748 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.159509 Performance: 65.668 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:48:32,245 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 141 -5065.8 15453 -20519 -20519 -0.00083814 -0.00072385 0.00085719 5.9945e+05 2024-05-08 18:48:47,833 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.155884 Performance: 65.671 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:49:00,112 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 137.76 -5424.5 15098 -20523 -20523 -0.00045717 -0.00081909 0.00032383 5.9962e+05 2024-05-08 18:49:15,863 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.157088 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:49:24,899 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 139.58 -5144.2 15298 -20443 -20443 -0.00057146 -0.00080005 0.00022858 5.998e+05 2024-05-08 18:49:43,341 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.158855 Performance: 65.669 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:49:49,144 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 139.87 -5540.6 15330 -20870 -20870 -0.00062861 -0.00045717 0.000781 5.9995e+05 2024-05-08 18:50:04,826 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.155794 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:50:13,307 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 140.78 -5245.1 15430 -20675 -20675 -0.00034288 -0.00059051 0.00053336 6.0019e+05 2024-05-08 18:50:29,352 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.158934 Performance: 65.674 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:50:35,495 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 138.53 -5051.7 15183 -20235 -20235 -0.00053336 -0.00087624 0.00037145 6.004e+05 2024-05-08 18:50:50,807 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.151999 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:50:56,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 139.88 -5352 15331 -20683 -20683 -0.00060956 -0.00036193 0.00053336 6.0056e+05 2024-05-08 18:51:12,914 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.146308 Performance: 65.681 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:51:20,612 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 139.5 -5508.4 15290 -20798 -20798 -0.00069052 -0.00060956 0.00057146 6.0075e+05 2024-05-08 18:51:36,532 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.153270 Performance: 65.683 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:52:00,159 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 138.36 -5511.2 15164 -20675 -20675 -0.00064766 -0.0007429 -0.00021906 6.0094e+05 2024-05-08 18:52:15,893 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.154244 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:52:23,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 138.7 -5370.6 15202 -20572 -20572 -0.00062861 -0.00047622 0.00059051 6.0116e+05 2024-05-08 18:52:39,569 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.165764 Performance: 65.675 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:52:45,214 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 140.32 -5137.7 15379 -20517 -20517 -0.00045717 -0.00038097 0.00038097 6.0128e+05 2024-05-08 18:53:00,786 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.161469 Performance: 65.679 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:53:06,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 140.03 -5061.7 15347 -20409 -20409 -0.00099053 -0.00095243 0 6.0146e+05 2024-05-08 18:53:22,449 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.159438 Performance: 65.682 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:53:26,738 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 140.13 -4954.5 15358 -20313 -20313 -0.00060956 -0.00047622 0.00037145 6.016e+05 2024-05-08 18:53:44,421 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.162485 Performance: 65.685 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:54:08,551 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 141.69 -5032 15530 -20562 -20562 -0.00032383 -0.00030478 0.00080005 6.018e+05 2024-05-08 18:54:23,678 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.158345 Performance: 65.676 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:54:30,533 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 138.43 -5297.5 15173 -20470 -20470 -0.00026668 -0.00053336 0.00064766 6.0203e+05 2024-05-08 18:54:46,185 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.192907 Performance: 65.679 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:54:50,964 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 138.8 -5278.4 15212 -20491 -20491 -0.00072385 -0.00060956 0.00040002 6.0217e+05 2024-05-08 18:55:08,340 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.155149 Performance: 65.682 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:55:13,661 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 140.51 -5007.1 15400 -20407 -20407 -0.00060956 -0.00049527 0.00076195 6.0235e+05 2024-05-08 18:55:29,263 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.153212 Performance: 65.686 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:55:33,097 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 140.07 -4969.2 15352 -20321 -20321 -0.00062861 -0.00087624 0.00030478 6.0257e+05 2024-05-08 18:55:50,825 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.157804 Performance: 65.689 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:56:13,752 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 141.03 -5331.3 15457 -20789 -20789 -0.00019049 -0.00030478 0.00045717 6.0275e+05 2024-05-08 18:56:29,645 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.174482 Performance: 65.680 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:56:37,968 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 139.85 -5058.4 15327 -20386 -20386 -0.00076195 -0.00036193 0.00051431 6.0297e+05 2024-05-08 18:56:53,682 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.156510 Performance: 65.682 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:56:59,613 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 138.56 -5296.8 15187 -20484 -20484 -0.00076195 -0.00045717 -0.00041907 6.0315e+05 2024-05-08 18:57:15,417 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.158528 Performance: 65.685 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:57:21,845 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 140.92 -4982.4 15445 -20427 -20427 -0.00075242 -0.00045717 -0.00055241 6.0335e+05 2024-05-08 18:57:37,506 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.163313 Performance: 65.688 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:57:43,503 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 140.63 -4933.8 15413 -20347 -20347 -0.00062861 -0.00068575 0.00045717 6.0355e+05 2024-05-08 18:57:59,063 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.168741 Performance: 65.692 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:58:05,832 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 137.72 -5546.7 15095 -20641 -20641 -0.0007048 -0.00085719 0.00032383 6.0368e+05 2024-05-08 18:58:20,957 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.158705 Performance: 65.695 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:58:26,661 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 141.3 -5162.4 15486 -20649 -20649 -0.00076195 -0.00076195 0.00060956 6.0388e+05 2024-05-08 18:58:41,934 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.145812 Performance: 65.699 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:58:50,967 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 140.64 -5045.6 15414 -20460 -20460 -0.00062861 -0.00041907 0.0003524 6.0406e+05 2024-05-08 18:59:05,765 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.150309 Performance: 65.701 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:59:12,280 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 141.39 -4887.6 15497 -20384 -20384 -0.00057146 -0.00080957 0.00080005 6.043e+05 2024-05-08 18:59:27,688 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.149276 Performance: 65.704 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:59:35,036 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 138.37 -5142 15166 -20308 -20308 -0.00090481 -0.00087624 0.00076195 6.0445e+05 2024-05-08 18:59:50,512 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.154879 Performance: 65.706 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:00:15,651 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 139.99 -4904.6 15343 -20248 -20248 -0.00076195 -0.00061908 0.00053336 6.0461e+05 2024-05-08 19:00:30,546 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.156724 Performance: 65.696 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:00:48,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 141.14 -4747 15470 -20217 -20217 -0.00091434 -0.00068575 0.00030478 6.0481e+05 2024-05-08 19:01:04,836 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.161590 Performance: 65.690 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:01:15,464 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 141.82 -4897.9 15544 -20442 -20442 -0.00072385 -0.00047622 0.00047622 6.0502e+05 2024-05-08 19:01:31,754 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.165465 Performance: 65.690 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:01:38,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 140.23 -4854 15369 -20224 -20224 -0.00068575 -0.00076195 0.00053336 6.0518e+05 2024-05-08 19:01:54,611 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.167470 Performance: 65.693 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:02:01,559 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 138.28 -5149.7 15156 -20306 -20306 -0.00036193 -0.00034288 0.00067623 6.0536e+05 2024-05-08 19:02:17,004 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.169028 Performance: 65.695 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:02:24,884 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 141.67 -4879.1 15527 -20406 -20406 -0.00019049 -0.00053336 0.0010096 6.0552e+05 2024-05-08 19:02:40,700 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.158859 Performance: 65.697 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:02:47,961 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 141.41 -4563.9 15499 -20063 -20063 -0.00083814 -0.00097148 0.00068575 6.0569e+05 2024-05-08 19:03:04,179 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.159245 Performance: 65.699 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:03:10,426 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 142.27 -4481.8 15593 -20075 -20075 -0.00030478 -0.00063813 0.00091434 6.0586e+05 2024-05-08 19:03:25,633 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.152030 Performance: 65.703 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:03:30,939 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 141.61 -5162.9 15521 -20684 -20684 -0.00068575 -0.00072385 0.00053336 6.0601e+05 2024-05-08 19:03:48,650 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.158045 Performance: 65.705 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:03:56,764 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 139.37 -5282 15275 -20557 -20557 -0.00047622 -0.00030478 0.00045717 6.062e+05 2024-05-08 19:04:12,548 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.154367 Performance: 65.707 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:04:36,381 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 139.42 -5060.5 15281 -20341 -20341 -0.00065718 -0.00089529 0.00076195 6.064e+05 2024-05-08 19:04:52,014 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.160934 Performance: 65.697 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:05:01,651 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 138.1 -5000.6 15136 -20136 -20136 -0.00047622 -0.00049527 0.00080005 6.0661e+05 2024-05-08 19:05:19,071 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.148693 Performance: 65.697 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:05:25,404 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 139.09 -4696.7 15245 -19941 -19941 -0.00053336 -0.00026668 7.6195e-05 6.0683e+05 2024-05-08 19:05:41,110 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.155151 Performance: 65.700 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:05:46,136 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 140.01 -4855 15345 -20200 -20200 -0.00053336 -0.00057146 0.00053336 6.07e+05 2024-05-08 19:06:01,924 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.149839 Performance: 65.704 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 19:06:06,474 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 140.98 -4926.4 15452 -20378 -20378 -0.0007429 -0.00062861 0.00060956 6.0718e+05 2024-05-08 19:06:23,580 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.153167 Performance: 65.708 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:06:29,677 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 138.88 -5362.4 15222 -20584 -20584 -0.0007429 -0.00045717 0.0007048 6.0735e+05 2024-05-08 19:06:45,493 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.151896 Performance: 65.711 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:06:51,612 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 140.6 -5075.9 15410 -20486 -20486 -0.00057146 -0.0007429 0.00037145 6.0752e+05 2024-05-08 19:07:07,457 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.154903 Performance: 65.714 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:07:13,946 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 140.46 -4984.9 15395 -20380 -20380 -0.00060956 -0.00045717 0.00036193 6.0772e+05 2024-05-08 19:07:29,412 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.149989 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:07:36,048 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 139.93 -5136.2 15337 -20473 -20473 -0.00076195 -0.00057146 0.00059051 6.0787e+05 2024-05-08 19:07:51,507 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.147328 Performance: 65.720 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:07:58,544 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 139.26 -5029.1 15263 -20292 -20292 -0.00059051 -0.00080005 0.00019049 6.0808e+05 2024-05-08 19:08:13,989 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.161948 Performance: 65.723 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:08:33,146 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 143.32 -4680.3 15708 -20388 -20388 -0.00057146 -0.00038097 -0.00019049 6.0822e+05 2024-05-08 19:08:50,828 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.158356 Performance: 65.715 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:09:12,014 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 140.06 -5193.1 15351 -20544 -20544 -0.00045717 -0.00090481 0.00054289 6.0837e+05 2024-05-08 19:09:27,499 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.158770 Performance: 65.708 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:09:34,131 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 139.28 -5298.4 15265 -20564 -20564 -0.00064766 -0.00083814 0.00060956 6.0858e+05 2024-05-08 19:09:49,654 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.164824 Performance: 65.711 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:09:57,712 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 139.15 -5306.8 15251 -20558 -20558 -0.00060956 -0.00072385 0.00036193 6.0878e+05 2024-05-08 19:10:14,133 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.162838 Performance: 65.712 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:10:19,824 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 140.39 -4827.8 15387 -20215 -20215 -0.00059051 -0.00064766 0.0006667 6.0897e+05 2024-05-08 19:10:35,309 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.153402 Performance: 65.716 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:10:43,991 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 141.73 -4521.7 15533 -20055 -20055 -0.00081909 -0.00083814 7.6195e-05 6.0916e+05 2024-05-08 19:10:59,060 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.160090 Performance: 65.718 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:11:06,732 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 141.11 -4786.6 15466 -20252 -20252 -0.00057146 -0.000781 0.00069528 6.0935e+05 2024-05-08 19:11:22,243 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.161618 Performance: 65.720 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:11:29,342 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 139.91 -5336.2 15334 -20671 -20671 -0.00050479 -0.00056194 0.00045717 6.0949e+05 2024-05-08 19:11:44,729 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.149159 Performance: 65.723 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 19:11:50,837 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 139.52 -5022.5 15292 -20314 -20314 -0.00043812 -0.00076195 0.00055241 6.0972e+05 2024-05-08 19:12:06,422 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.145843 Performance: 65.726 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:12:13,983 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 139.29 -5040.7 15267 -20307 -20307 -0.00060003 -0.00062861 0.00034288 6.0991e+05 2024-05-08 19:12:29,926 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.162114 Performance: 65.728 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:12:34,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 138.48 -5309.3 15177 -20487 -20487 -0.00045717 -0.00075719 0.00046669 6.1014e+05 2024-05-08 19:12:52,010 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.154750 Performance: 65.731 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:12:58,760 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 139.97 -5148.5 15341 -20490 -20490 -0.00062861 -0.00026668 -0.00030478 6.1028e+05 2024-05-08 19:13:13,702 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.134443 Performance: 65.735 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:13:23,682 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 140.73 -5075.3 15424 -20500 -20500 -0.00095243 -0.00028573 0.00028573 6.1044e+05 2024-05-08 19:13:41,060 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.143907 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:13:48,625 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 139.94 -5191 15337 -20528 -20528 -0.00083338 -0.00046669 -0.00015239 6.1061e+05 2024-05-08 19:14:04,233 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.143690 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:14:12,905 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 138.7 -5224 15202 -20426 -20426 -0.00059051 -0.00053336 -0.00034288 6.1081e+05 2024-05-08 19:14:28,715 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.140876 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:14:37,497 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 137.35 -5337.9 15053 -20391 -20391 0.00064766 -0.00038097 0.00053574 6.1098e+05 2024-05-08 19:14:53,881 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.156170 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:15:16,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 138.83 -5373.5 15216 -20590 -20590 -0.00053336 -0.00060956 0.00030478 6.1116e+05 2024-05-08 19:15:32,691 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.161131 Performance: 65.729 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:15:36,720 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 138.96 -5104.6 15230 -20335 -20335 -0.00072385 -0.00064766 0.00087624 6.1136e+05 2024-05-08 19:15:53,597 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.159959 Performance: 65.733 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:16:02,689 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 140.73 -5099 15424 -20523 -20523 -0.00062861 -0.00076195 0.00037145 6.1155e+05 2024-05-08 19:16:18,378 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.159832 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:16:24,827 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 142.03 -4742.9 15567 -20310 -20310 -0.00075242 -0.00068575 0.00068575 6.1168e+05 2024-05-08 19:16:40,055 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.162503 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:16:46,910 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 138.8 -5326.9 15212 -20539 -20539 -0.0011048 -0.00091434 -0.00015239 6.1185e+05 2024-05-08 19:17:02,653 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.161981 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:17:08,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 140.95 -5171.8 15449 -20620 -20620 -0.00064766 -0.00089529 -0.00036193 6.1207e+05 2024-05-08 19:17:24,045 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.165064 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:17:30,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 139.33 -5430.4 15271 -20701 -20701 -0.00091434 -0.00099053 0.00053336 6.123e+05 2024-05-08 19:17:45,785 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.160907 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:17:52,375 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 141.2 -5152.4 15475 -20628 -20628 -0.00080005 -0.00057146 -0.00080005 6.125e+05 2024-05-08 19:18:08,056 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.155906 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:18:14,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 138.74 -5341.2 15207 -20548 -20548 -0.00083814 -0.00057146 0.00030478 6.1266e+05 2024-05-08 19:18:30,490 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.165930 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:18:37,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 139.31 -5211.4 15268 -20480 -20480 -0.00021906 -0.00060956 0.00038097 6.1291e+05 2024-05-08 19:18:55,143 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.165515 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:19:16,837 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 138.35 -5266 15163 -20429 -20429 -0.00072385 -0.00040002 -0.00041907 6.1304e+05 2024-05-08 19:19:32,997 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.157194 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:19:48,337 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 141.05 -5067.3 15459 -20526 -20526 -0.00057146 -0.00032383 -0.00017144 6.1324e+05 2024-05-08 19:20:03,768 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.152650 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:20:11,827 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 140.35 -5085.1 15383 -20468 -20468 -0.00045717 -0.00062861 -0.00038097 6.1342e+05 2024-05-08 19:20:28,605 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.154298 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:20:36,003 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 138.82 -5287.6 15215 -20503 -20503 -0.000781 -0.00065718 -0.00015239 6.1361e+05 2024-05-08 19:20:51,119 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.158987 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:20:56,754 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 139.61 -5433.4 15302 -20735 -20735 -0.00050479 -0.00065718 -0.00040002 6.1377e+05 2024-05-08 19:21:14,508 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.156564 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:21:22,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 140.28 -5253.8 15375 -20629 -20629 -0.00068575 -0.00022858 0.00030478 6.1398e+05 2024-05-08 19:21:38,478 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.160659 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:21:48,835 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 137.92 -5125.4 15117 -20242 -20242 0.00045717 -0.00068575 0.00051431 6.1418e+05 2024-05-08 19:22:04,440 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.157058 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:22:11,727 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 140.28 -4873.7 15375 -20248 -20248 -0.00057146 -0.00087624 -0.00016191 6.1433e+05 2024-05-08 19:22:26,930 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.149192 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:22:31,610 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 139.36 -4977.2 15274 -20251 -20251 -0.00041907 -0.00076195 -0.00011429 6.1448e+05 2024-05-08 19:22:51,831 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.148277 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:22:59,784 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 140.15 -4780.4 15361 -20141 -20141 -0.00045717 -0.0007429 0.00058099 6.1466e+05 2024-05-08 19:23:15,861 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.148203 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:23:39,064 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 141.95 -4484.2 15558 -20043 -20043 -0.0007048 -0.00045717 -0.00015239 6.1486e+05 2024-05-08 19:23:55,265 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.154747 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:24:02,842 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 139.67 -4879.4 15308 -20187 -20187 -0.00062861 -0.00049527 0.00034288 6.1499e+05 2024-05-08 19:24:18,552 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.154261 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:24:26,276 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 141.33 -4651.2 15490 -20141 -20141 -0.00043812 -0.00032383 0.00015239 6.1521e+05 2024-05-08 19:24:44,292 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.168810 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:24:49,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 140.57 -4670.5 15407 -20077 -20077 -0.0010286 -0.00062861 0.00057146 6.1532e+05 2024-05-08 19:25:05,593 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.162464 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:25:11,600 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 139.97 -5240.3 15341 -20582 -20582 -0.0003143 -0.00041907 0.00057146 6.1545e+05 2024-05-08 19:25:27,621 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.155244 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:25:36,240 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 139.54 -4954.8 15293 -20248 -20248 -0.00057146 -0.00060003 0.00028573 6.1565e+05 2024-05-08 19:25:53,907 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.152599 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:26:00,490 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 137.58 -5234.1 15079 -20313 -20313 -0.00091434 -0.00095243 -0.00011429 6.1587e+05 2024-05-08 19:26:16,694 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.152340 Performance: 65.758 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:26:22,585 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 140.1 -4865.5 15355 -20220 -20220 -0.00080005 -0.00068575 0.00057146 6.1603e+05 2024-05-08 19:26:38,734 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.158090 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 19:26:44,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 138.89 -4975.8 15223 -20198 -20198 -0.00080005 -0.00041907 0.00022858 6.162e+05 2024-05-08 19:27:00,336 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.152122 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 19:27:15,205 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 139.54 -4822.9 15293 -20116 -20116 -0.00087624 -0.00087624 0.00047622 6.1635e+05 2024-05-08 19:27:30,656 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.160753 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 19:27:54,920 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 139.07 -4784.5 15243 -20027 -20027 -0.0010286 -0.00080005 0.00063813 6.1653e+05 2024-05-08 19:28:10,558 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.134977 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:28:26,204 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 138.44 -4627.3 15173 -19801 -19801 -0.00041907 -0.0006667 0.00019049 6.1673e+05 2024-05-08 19:28:41,787 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.169773 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:28:47,790 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 139.09 -5010.6 15245 -20255 -20255 -0.00099053 -0.000781 0.00041907 6.1691e+05 2024-05-08 19:29:04,826 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.167582 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:29:15,443 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 141.58 -4444.7 15517 -19962 -19962 -0.00076195 -0.00038097 0.00072385 6.1708e+05 2024-05-08 19:29:31,307 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.161269 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:29:42,288 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 140.22 -4735.6 15368 -20104 -20104 -0.00072385 -0.00060956 0.00091434 6.1726e+05 2024-05-08 19:29:57,861 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.159120 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:30:09,935 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 139.31 -4932.2 15269 -20201 -20201 -0.00053336 -0.00064766 0.00068575 6.1744e+05 2024-05-08 19:30:29,834 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.156276 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:30:37,131 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 140.32 -4855.6 15379 -20234 -20234 -0.00076195 -0.00058099 5.7146e-05 6.1765e+05 2024-05-08 19:30:53,141 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.156758 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:31:01,848 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 140.9 -4899.1 15442 -20341 -20341 -0.00041907 -0.00049527 0.00060956 6.1781e+05 2024-05-08 19:31:16,694 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.151734 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:31:23,697 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 139.98 -4831.8 15342 -20174 -20174 -0.00040002 -0.00032383 0.00064766 6.18e+05 2024-05-08 19:31:39,545 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.149117 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:32:01,500 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 139.23 -5040.9 15260 -20301 -20301 -0.00053336 -0.00049527 0.00046669 6.1816e+05 2024-05-08 19:32:18,193 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.156520 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:32:36,094 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 141.96 -4413.2 15559 -19972 -19972 -0.00062861 -0.00083814 0.00087624 6.1838e+05 2024-05-08 19:32:51,837 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.165858 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:32:58,604 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 139.36 -4823.4 15274 -20097 -20097 -0.00016191 -0.00091434 9.5243e-05 6.1852e+05 2024-05-08 19:33:14,270 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.165149 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:33:22,452 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 141.55 -4421.4 15514 -19935 -19935 -0.00081909 -0.00073814 0.00056194 6.1873e+05 2024-05-08 19:33:38,258 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.164873 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:33:45,057 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 141.34 -4650 15491 -20141 -20141 -0.00059051 -0.00076195 0.0007048 6.1891e+05 2024-05-08 19:34:04,947 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.165948 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:34:09,923 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 140.71 -5029.8 15421 -20451 -20451 -0.00057146 -0.0006667 0.00053336 6.1905e+05 2024-05-08 19:34:27,369 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.167192 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:34:34,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 137.87 -5274.8 15110 -20385 -20385 -0.00068575 -0.00068575 0.00043812 6.1927e+05 2024-05-08 19:34:50,215 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.157572 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:34:58,569 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 138.95 -5049.9 15229 -20279 -20279 -0.00049527 -0.00057146 0.00049527 6.1948e+05 2024-05-08 19:35:14,179 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.147687 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:35:20,871 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 139.57 -4972.3 15297 -20270 -20270 -0.00048098 -0.00043812 0.00068575 6.1964e+05 2024-05-08 19:35:37,023 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.155587 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:35:44,522 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 139.35 -5272.3 15273 -20545 -20545 -0.00021906 -0.00099053 0.00020954 6.1976e+05 2024-05-08 19:36:00,197 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.154760 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:36:34,861 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 138.61 -4993 15192 -20185 -20185 -0.0007429 -0.00076195 0.0004286 6.1998e+05 2024-05-08 19:36:50,715 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.157525 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:36:58,199 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 139.6 -5134.2 15300 -20434 -20434 -0.00064766 -0.000781 0.00053336 6.2013e+05 2024-05-08 19:37:13,984 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.158599 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:37:20,921 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 138.39 -4965.9 15168 -20134 -20134 -0.00043812 -0.00060956 0.00049527 6.2031e+05 2024-05-08 19:37:36,722 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.151676 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:37:46,857 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 139.76 -4555.5 15318 -19873 -19873 -0.00045717 -0.00075719 0.00060956 6.2049e+05 2024-05-08 19:38:01,619 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.157438 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:38:16,756 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 140.19 -4856.7 15365 -20222 -20222 -0.00051431 -0.00038097 0.00043812 6.2066e+05 2024-05-08 19:38:32,334 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.148059 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:38:42,854 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 141.55 -4738.5 15514 -20253 -20253 -0.00076195 -0.00083814 0.00038097 6.2087e+05 2024-05-08 19:38:58,534 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.156442 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:39:06,294 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 140.35 -4667.2 15383 -20050 -20050 -0.00068575 -0.00095243 0.00055241 6.2104e+05 2024-05-08 19:39:23,730 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.161597 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:39:32,586 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 142.31 -4758.5 15597 -20356 -20356 -0.00068575 -0.00053336 0.00040002 6.2123e+05 2024-05-08 19:39:47,333 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.152502 Performance: 65.742 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:39:55,310 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 140.03 -4682.4 15348 -20030 -20030 -0.00076195 -0.00076195 0.000781 6.2135e+05 2024-05-08 19:40:11,166 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.155510 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:40:22,469 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 141.38 -4680.6 15495 -20176 -20176 -0.00083814 -0.00083814 0.00055241 6.2152e+05 2024-05-08 19:40:41,171 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.156398 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:41:04,711 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 142.07 -4377.7 15571 -19949 -19949 -0.0010667 -0.00053336 0.00038097 6.2168e+05 2024-05-08 19:41:19,972 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.155285 Performance: 65.732 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:41:27,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 141.02 -4655.7 15456 -20111 -20111 -0.000781 -0.00055241 0.00056194 6.2183e+05 2024-05-08 19:41:42,914 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.162432 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:41:50,615 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 139.14 -4783.4 15250 -20033 -20033 -0.00072385 -0.00091434 0.00034288 6.22e+05 2024-05-08 19:42:05,896 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.165042 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:42:11,794 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 138.65 -4906.5 15196 -20102 -20102 -0.00061908 -0.00026668 0.00020001 6.2213e+05 2024-05-08 19:42:28,033 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.161148 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:42:34,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 140.77 -4709.2 15429 -20138 -20138 -0.00064766 -0.00030478 0.00060956 6.2231e+05 2024-05-08 19:42:49,676 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.148388 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:42:58,041 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 141.03 -4791.9 15458 -20249 -20249 -0.00076195 -0.00015239 0.00076195 6.2243e+05 2024-05-08 19:43:13,653 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.146681 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:43:23,217 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 141.23 -4625.6 15479 -20104 -20104 -0.00089529 -0.00060956 0.00019049 6.2266e+05 2024-05-08 19:43:38,954 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.167701 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:43:46,766 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 142.63 -4735.9 15632 -20368 -20368 -0.000781 -0.00080005 0.00034288 6.2282e+05 2024-05-08 19:44:02,235 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.159977 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:44:11,804 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 141.74 -4672.4 15534 -20207 -20207 -0.0010477 -0.00093339 0.00053336 6.2297e+05 2024-05-08 19:44:27,274 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.154341 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:44:38,151 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 140.69 -4708.6 15420 -20129 -20129 -0.00053336 -0.00091434 0.00087624 6.2313e+05 2024-05-08 19:44:53,928 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.147524 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:45:20,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 140.44 -4732.2 15393 -20125 -20125 -0.0010286 -0.00053336 0.00083814 6.2336e+05 2024-05-08 19:45:36,062 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.164924 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:45:45,872 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 138.15 -5091.8 15141 -20233 -20233 -0.00057146 -0.00038097 0.00047622 6.2354e+05 2024-05-08 19:46:01,237 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.149735 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:46:13,050 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 139.22 -5037.5 15259 -20296 -20296 -0.00059051 -0.00045717 0.00057146 6.2375e+05 2024-05-08 19:46:28,633 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.163144 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:46:35,075 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 142.88 -4640.4 15660 -20300 -20300 -0.00095243 -0.00076195 0.00041907 6.2387e+05 2024-05-08 19:46:50,631 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.172231 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:46:57,049 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 137.78 -5272.2 15101 -20373 -20373 -0.00080005 -0.0006667 0.00041907 6.2403e+05 2024-05-08 19:47:12,955 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.160988 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:47:19,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 140.94 -4845.3 15447 -20292 -20292 -0.00080005 -0.00072385 0.00081909 6.2424e+05 2024-05-08 19:47:35,376 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.153907 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:47:41,843 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 140.47 -5163.9 15396 -20560 -20560 -0.0007429 -0.00083814 0.00065242 6.2441e+05 2024-05-08 19:47:57,143 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.165047 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:48:05,264 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 138.37 -5166.5 15166 -20333 -20333 -0.00036193 -0.00041907 0.00053336 6.2462e+05 2024-05-08 19:48:20,600 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.153637 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:48:31,189 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 140.48 -5226 15397 -20623 -20623 -0.00068575 -0.00048098 0.00081909 6.2474e+05 2024-05-08 19:48:47,381 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.159038 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:48:58,902 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 139.18 -5204.7 15254 -20459 -20459 -0.00049527 -0.000781 0.00038097 6.2493e+05 2024-05-08 19:49:15,890 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.148073 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:49:37,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 139.06 -5004.1 15241 -20245 -20245 -0.00087624 -0.0006667 0.00019049 6.2513e+05 2024-05-08 19:49:53,615 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.155526 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:50:00,171 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 140.58 -5001.4 15408 -20409 -20409 -0.00097148 -0.00060956 0.00058099 6.2532e+05 2024-05-08 19:50:16,190 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.181401 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:50:24,282 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 140.5 -4807.9 15399 -20207 -20207 -0.00038097 -0.0007048 0.00034288 6.2554e+05 2024-05-08 19:50:39,659 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.154827 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:50:46,050 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 140.14 -4553.5 15360 -19913 -19913 -0.00055241 -0.00036193 0.00036193 6.2572e+05 2024-05-08 19:51:01,729 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.156949 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:51:09,312 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 139.32 -5085.1 15270 -20355 -20355 -0.00059051 -0.00046669 0.00081909 6.2586e+05 2024-05-08 19:51:25,122 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.151085 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:51:40,929 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 138.78 -4839.7 15210 -20050 -20050 -0.00076195 -0.00051431 0.00062861 6.2607e+05 2024-05-08 19:51:55,412 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.153595 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:52:03,138 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 139.24 -4923.8 15261 -20185 -20185 -0.00051431 -0.00036193 0.00091434 6.2619e+05 2024-05-08 19:52:18,400 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.154007 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:52:24,195 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 139.11 -4960.5 15247 -20207 -20207 -0.00091434 -0.00045717 0.00015239 6.2637e+05 2024-05-08 19:52:40,134 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.150692 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:52:45,926 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 140.94 -4872.9 15447 -20320 -20320 -0.00049527 -0.00053336 0.00022858 6.2653e+05 2024-05-08 19:53:01,049 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.141425 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:53:31,716 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 139.46 -5157.2 15285 -20443 -20443 -0.00059051 -0.00062861 0.00057146 6.2669e+05 2024-05-08 19:53:50,527 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.157789 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:54:04,735 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 137.86 -4878.7 15109 -19988 -19988 -0.00064766 -0.00059051 0.00060956 6.2691e+05 2024-05-08 19:54:20,140 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.153582 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:54:27,123 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 138.56 -4764.2 15187 -19951 -19951 -0.00095243 -0.00076195 0.00060956 6.271e+05 2024-05-08 19:54:42,977 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.150304 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 19:54:49,593 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 138.93 -4636.1 15227 -19863 -19863 -0.00047622 -0.00057146 0.00060956 6.2727e+05 2024-05-08 19:55:05,149 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.146000 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:55:13,916 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 139.88 -4738.6 15332 -20070 -20070 -0.00045717 -0.00051431 0.0010286 6.2743e+05 2024-05-08 19:55:29,717 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.146781 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:55:38,322 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 139.67 -5169.6 15308 -20478 -20478 -0.00041907 -0.00076433 0.00064766 6.2758e+05 2024-05-08 19:55:53,997 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.153910 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:56:00,410 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 139.98 -4967.1 15342 -20309 -20309 -0.00064766 -0.00030478 0.00053336 6.2779e+05 2024-05-08 19:56:15,968 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.152259 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:56:21,973 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 138.23 -5138.8 15150 -20289 -20289 -0.00068575 -0.00071433 0.00057146 6.2796e+05 2024-05-08 19:56:37,928 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.163559 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:56:45,416 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 139.95 -5273.7 15338 -20612 -20612 -0.00045717 -0.00085719 0.00060956 6.2815e+05 2024-05-08 19:57:01,174 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.157557 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:57:06,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 141.27 -4856.3 15483 -20340 -20340 -0.00076195 -0.00038097 0.00083814 6.2837e+05 2024-05-08 19:57:23,590 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.159111 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:57:44,764 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 139.47 -5191.4 15286 -20477 -20477 -0.00047622 -0.00072385 0.00060956 6.2852e+05 2024-05-08 19:58:00,973 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.150683 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:58:18,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 139.87 -5199.4 15330 -20529 -20529 -0.00075242 -0.00099053 0.00081909 6.2876e+05 2024-05-08 19:58:33,841 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.137475 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:58:40,927 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 141.86 -5066.4 15548 -20614 -20614 -0.00060956 -0.00083814 0.00040002 6.2897e+05 2024-05-08 19:58:56,676 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.139606 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:59:03,865 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 142.72 -4815.7 15642 -20458 -20458 -0.0010286 -0.00063813 0.00036193 6.2914e+05 2024-05-08 19:59:20,182 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.147002 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 19:59:37,626 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 139.55 -5122.5 15295 -20418 -20418 -0.00072385 -0.00030478 0.00076195 6.2934e+05 2024-05-08 19:59:53,721 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.153319 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:00:04,092 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 140.79 -4987.9 15430 -20418 -20418 -0.00062861 -0.00055241 0.00029525 6.2951e+05 2024-05-08 20:00:20,216 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.151684 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:00:30,688 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 140.29 -5206.9 15376 -20583 -20583 -0.00085719 -0.00089053 0.00045717 6.2967e+05 2024-05-08 20:00:46,862 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.145002 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:00:54,188 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 139.45 -5268 15284 -20552 -20552 -0.00072385 -0.00046669 0.00076195 6.2986e+05 2024-05-08 20:01:11,368 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:01.141333 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:01:18,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 139.39 -4949 15278 -20227 -20227 -0.00089529 -0.00049527 0.00034288 6.301e+05 2024-05-08 20:01:33,542 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.150399 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:01:50,017 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 138.56 -5373.6 15186 -20560 -20560 -0.00076195 -0.0006667 0.00053336 6.3026e+05 2024-05-08 20:02:04,878 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.167417 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:02:31,523 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 139.39 -5226.8 15277 -20504 -20504 -0.00094291 -0.00068575 0.00064766 6.3041e+05 2024-05-08 20:02:46,999 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.137027 Performance: 65.733 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:03:00,859 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 141.06 -4784 15460 -20244 -20244 -0.0007048 -0.00060956 0.00060956 6.3061e+05 2024-05-08 20:03:16,649 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.154920 Performance: 65.730 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:03:24,179 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 139.96 -5012.1 15340 -20352 -20352 -0.00069528 -0.00053336 0.00080481 6.3079e+05 2024-05-08 20:03:40,215 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.155460 Performance: 65.732 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:03:47,762 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 140.89 -5084.9 15442 -20526 -20526 -0.00056194 -0.00045717 0.00062861 6.3096e+05 2024-05-08 20:04:04,129 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.153191 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:04:11,506 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 138.95 -5421.6 15229 -20651 -20651 -0.0010667 -0.00076195 0.00071433 6.3115e+05 2024-05-08 20:04:27,061 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.152409 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:04:32,737 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 141.16 -4820 15471 -20291 -20291 -0.00091434 -0.00091434 0.00022858 6.3138e+05 2024-05-08 20:04:48,386 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.154516 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:04:55,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 139.12 -5078.1 15247 -20325 -20325 -0.00074766 -0.00080005 0.00060956 6.3153e+05 2024-05-08 20:05:10,827 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.156204 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:05:17,625 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 138.2 -5180.4 15147 -20327 -20327 -0.00060956 -0.00072385 0.00034288 6.3166e+05 2024-05-08 20:05:33,361 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.144358 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:05:40,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 139.29 -4946.8 15266 -20213 -20213 -0.00052384 -0.00055717 0.00036193 6.319e+05 2024-05-08 20:05:56,690 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.153475 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:06:18,399 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 141.16 -4581.6 15471 -20053 -20053 -0.00053336 -0.00053336 0.00060956 6.3205e+05 2024-05-08 20:06:34,179 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.156907 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:06:48,454 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 140.48 -4905.5 15397 -20302 -20302 -0.0010096 -0.00048574 0.00089529 6.3224e+05 2024-05-08 20:07:04,494 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.145123 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:07:10,657 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 140.19 -4829.5 15365 -20194 -20194 -0.00064766 -0.00056194 0.00038097 6.3246e+05 2024-05-08 20:07:28,368 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.153404 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:07:36,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 139.71 -4769.3 15312 -20081 -20081 -0.00068575 -0.00091434 0.00037145 6.3267e+05 2024-05-08 20:07:55,009 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.152378 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:08:02,845 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 139.5 -4820.2 15289 -20109 -20109 -0.0010667 -0.00032383 0.00036193 6.3282e+05 2024-05-08 20:08:18,626 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.153084 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:08:26,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 139.69 -4637.8 15311 -19948 -19948 -0.00050479 -0.00091434 0.00093339 6.33e+05 2024-05-08 20:08:41,731 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.156267 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:08:48,020 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 141.01 -4553.3 15455 -20008 -20008 -0.00041907 -0.00087624 0.00080005 6.3318e+05 2024-05-08 20:09:03,425 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.153232 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:09:10,700 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 139.16 -4788.2 15252 -20040 -20040 -0.00053336 -0.00036193 0.00047622 6.3333e+05 2024-05-08 20:09:25,934 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.160312 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:09:33,003 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 139.61 -5120.6 15301 -20422 -20422 -0.00055241 -0.00038097 0.00038097 6.3345e+05 2024-05-08 20:09:48,478 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.156050 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:09:57,000 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 140.21 -4760.4 15367 -20127 -20127 -0.00060956 -0.00055241 0.00086672 6.3369e+05 2024-05-08 20:10:12,514 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.159357 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:10:32,661 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 137.42 -5504.6 15061 -20565 -20565 -0.00045717 -0.00081909 0.0010143 6.3384e+05 2024-05-08 20:10:48,193 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.157956 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:11:03,789 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 137.45 -5285.3 15064 -20350 -20350 -0.00026668 -0.00091434 0.00038097 6.3406e+05 2024-05-08 20:11:19,665 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.159896 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:11:26,856 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 140.63 -5025.6 15414 -20439 -20439 -0.00057146 -0.00045717 0.00038097 6.3429e+05 2024-05-08 20:11:42,664 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.147594 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:11:49,943 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 139.23 -5330.4 15260 -20591 -20591 -0.00057146 -0.00043812 0.00087624 6.3439e+05 2024-05-08 20:12:05,818 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.163931 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:12:14,149 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 138.29 -5310.3 15157 -20467 -20467 -0.00060956 -0.00064766 0.00091434 6.3461e+05 2024-05-08 20:12:29,851 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.155999 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:12:36,255 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 137.58 -5210.4 15079 -20289 -20289 -0.00076195 -0.00064766 0.00088576 6.3483e+05 2024-05-08 20:12:54,451 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.156555 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:13:02,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 140.71 -4986.2 15422 -20408 -20408 -0.0010096 -0.00064766 0.00038097 6.35e+05 2024-05-08 20:13:18,081 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.143505 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:13:28,654 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 141.43 -4815.4 15500 -20316 -20316 -0.0003143 -0.00028573 0.00060003 6.3519e+05 2024-05-08 20:13:44,326 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.147386 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:13:54,113 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 138.68 -5231.4 15199 -20431 -20431 -0.00019049 -0.00085719 0.00049527 6.3534e+05 2024-05-08 20:14:09,953 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.158842 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:14:24,879 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 141.92 -4809.7 15554 -20364 -20364 -0.00034288 -0.00041907 0.00082862 6.3552e+05 2024-05-08 20:14:40,975 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.154825 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:15:04,163 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 139.84 -5368.7 15326 -20695 -20695 -0.00095243 -0.00060956 0.00068575 6.3574e+05 2024-05-08 20:15:20,227 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.154298 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 20:15:26,720 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 136.85 -5247.5 14999 -20247 -20247 -0.00071433 -0.00051431 0.00044764 6.3594e+05 2024-05-08 20:15:42,504 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.154981 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:15:49,675 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 138.57 -5050.5 15187 -20238 -20238 -0.00073337 -0.00076195 0.000781 6.3609e+05 2024-05-08 20:16:05,403 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.162183 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:16:12,176 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 141.48 -4730.2 15506 -20237 -20237 -0.000781 -0.00051431 0.00034288 6.3628e+05 2024-05-08 20:16:28,032 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.151185 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:16:33,377 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 139.63 -4764 15304 -20068 -20068 -0.00070956 -0.00068575 0.00078576 6.3645e+05 2024-05-08 20:16:51,765 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.151813 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:16:59,101 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 141.97 -4323.4 15560 -19884 -19884 -0.00036193 -0.00069528 0.00047622 6.3664e+05 2024-05-08 20:17:15,074 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.159810 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:17:22,086 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 138.32 -4907.2 15160 -20067 -20067 -0.00038097 -0.00049527 0.00053336 6.368e+05 2024-05-08 20:17:39,169 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.161511 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:17:46,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 141.94 -4342.5 15557 -19899 -19899 -0.0007048 -0.00045717 0.0003524 6.3699e+05 2024-05-08 20:18:01,819 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.157906 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:18:09,958 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 142 -4584.4 15563 -20148 -20148 -0.00076195 -0.00040002 0.00064766 6.371e+05 2024-05-08 20:18:25,524 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.153531 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:18:32,516 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 140.68 -4601.1 15419 -20020 -20020 -0.00055241 -0.00086672 0.00076195 6.3727e+05 2024-05-08 20:18:48,515 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.161815 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:19:11,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 141.33 -4595.6 15489 -20085 -20085 -0.00057146 -0.0006667 0.00028573 6.3745e+05 2024-05-08 20:19:27,175 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.157171 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:19:37,160 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 138.91 -4996.5 15225 -20222 -20222 -0.00068575 -0.00045717 0.00055241 6.3763e+05 2024-05-08 20:19:52,554 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.152710 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:19:59,319 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 141.6 -5012.3 15519 -20531 -20531 -0.0006667 -0.00051431 0.00057146 6.3781e+05 2024-05-08 20:20:14,695 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.147244 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:20:21,668 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 139.3 -5025.2 15267 -20292 -20292 -0.00049527 -0.00030478 0.00053336 6.3799e+05 2024-05-08 20:20:37,114 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.151573 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:20:45,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 137.8 -4838.1 15103 -19941 -19941 -0.00049527 -0.00057146 0.00055241 6.3816e+05 2024-05-08 20:21:00,730 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.155657 Performance: 65.758 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:21:07,620 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 140.45 -4774.7 15393 -20168 -20168 -0.00080005 -0.00076195 0.00038097 6.384e+05 2024-05-08 20:21:22,915 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.157309 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:21:29,796 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 140.06 -5116 15350 -20466 -20466 -0.00079052 -0.00060956 0.00059527 6.3856e+05 2024-05-08 20:21:45,338 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.140487 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:21:55,323 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 141.5 -4642 15509 -20151 -20151 -0.00032383 -0.00049527 0.00091434 6.3873e+05 2024-05-08 20:22:10,586 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.137685 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:22:18,136 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 140.04 -5181.1 15349 -20530 -20530 -0.00057146 -0.00085719 0.00060956 6.3884e+05 2024-05-08 20:22:34,085 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.154612 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:22:41,315 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 139.87 -4910.3 15330 -20241 -20241 -0.00091434 -0.00072385 0.00062861 6.3909e+05 2024-05-08 20:22:57,131 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.156819 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:23:14,643 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 138.43 -5046.3 15172 -20219 -20219 -0.00080005 -0.00047622 0.00076195 6.3932e+05 2024-05-08 20:23:35,837 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.157536 Performance: 65.760 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:23:50,447 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 140.5 -4787.4 15399 -20186 -20186 -0.00046669 -0.00053336 0.00053336 6.3948e+05 2024-05-08 20:24:06,378 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.154801 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:24:15,430 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 141.71 -4612.4 15531 -20143 -20143 -0.0004286 -0.00079052 0.00085719 6.3963e+05 2024-05-08 20:24:31,836 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.157568 Performance: 65.758 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:24:46,603 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 139.35 -4881.3 15273 -20154 -20154 -0.00089529 -0.00045717 0.00038097 6.3983e+05 2024-05-08 20:25:02,120 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.157217 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:25:12,323 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 142.38 -4150.5 15605 -19755 -19755 -0.00076195 -0.00085719 0.00045003 6.4003e+05 2024-05-08 20:25:27,552 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.147540 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:25:41,494 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 138.42 -4655 15171 -19826 -19826 -0.00059051 -0.00045717 0.00084767 6.4019e+05 2024-05-08 20:25:56,547 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.155904 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:26:06,835 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 140.05 -4522.1 15350 -19872 -19872 -0.00084767 -0.00064766 0.00072385 6.4033e+05 2024-05-08 20:26:22,193 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.161323 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:26:38,459 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 140.32 -4743.2 15379 -20122 -20122 -0.00041907 -0.00034288 0.00091434 6.4052e+05 2024-05-08 20:26:54,235 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.154186 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:27:01,633 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 140.9 -4542.4 15443 -19986 -19986 -0.00034288 -0.00055241 0.00051431 6.407e+05 2024-05-08 20:27:17,362 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.165201 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:27:40,160 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 140.69 -4736.2 15420 -20157 -20157 -0.00091434 -0.00045717 0.00051431 6.4087e+05 2024-05-08 20:27:55,737 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.152791 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:28:06,249 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 141.76 -4713.1 15537 -20250 -20250 -0.0006667 -0.00040002 0.00040002 6.4101e+05 2024-05-08 20:28:21,364 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.157583 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:28:29,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 138 -4912.4 15125 -20037 -20037 -0.00057146 -0.00043812 0.00076195 6.4119e+05 2024-05-08 20:28:45,589 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.157475 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:28:55,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 139.2 -5054.9 15256 -20311 -20311 -0.00060956 -0.00059051 0.00072385 6.4139e+05 2024-05-08 20:29:11,410 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.157685 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:29:17,455 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 140.62 -5051.3 15412 -20464 -20464 -0.00036193 -0.00087624 0.00059051 6.4159e+05 2024-05-08 20:29:33,147 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.156944 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:29:40,095 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 140.86 -4872.5 15439 -20311 -20311 -0.00099053 -0.00068575 0.00017144 6.4178e+05 2024-05-08 20:29:55,883 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.151965 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:30:04,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 137.61 -5243.7 15082 -20326 -20326 -0.00060956 -0.00072385 0.00083814 6.4199e+05 2024-05-08 20:30:19,865 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.160984 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:30:28,794 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 140.49 -4942.5 15398 -20340 -20340 -0.00028573 -0.00053336 0.00030478 6.4219e+05 2024-05-08 20:30:43,896 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.153767 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:30:51,143 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 139.75 -5157.4 15317 -20474 -20474 -0.00072385 -0.00094291 0.0007429 6.4239e+05 2024-05-08 20:31:06,413 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.146989 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:31:14,533 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 142.62 -4811.4 15631 -20443 -20443 -0.00085719 -0.00034288 0.00054289 6.4259e+05 2024-05-08 20:31:30,077 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.149384 Performance: 65.759 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:31:46,505 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 139.98 -5242 15342 -20584 -20584 -0.00081909 -0.00053336 0.00030478 6.4272e+05 2024-05-08 20:32:07,426 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.149200 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:32:20,052 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 139.09 -5072.1 15244 -20317 -20317 -0.00070004 -0.00087624 0.00038097 6.4289e+05 2024-05-08 20:32:35,693 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.155280 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:32:42,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 139.96 -4952.7 15340 -20292 -20292 -0.00041907 -0.00030478 0.00057146 6.431e+05 2024-05-08 20:32:58,023 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.149985 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:33:05,048 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 139.9 -5135.1 15333 -20468 -20468 -0.00071433 -0.00091434 0.00040955 6.4326e+05 2024-05-08 20:33:20,222 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.143132 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:33:28,408 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 139.55 -5186.3 15295 -20481 -20481 -0.00093339 -0.00049527 0.00022858 6.4346e+05 2024-05-08 20:33:44,030 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.144966 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:33:54,278 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 140.16 -4898.9 15361 -20260 -20260 -0.00041907 -0.00050479 0.00068575 6.4363e+05 2024-05-08 20:34:10,159 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.153479 Performance: 65.758 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:34:17,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 138.67 -5056.7 15198 -20255 -20255 -0.00030478 -0.00081909 0.00036193 6.4382e+05 2024-05-08 20:34:34,984 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.155760 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:34:42,915 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 140.93 -4793.2 15446 -20239 -20239 -0.00060956 -0.00022858 0.00041907 6.4399e+05 2024-05-08 20:34:58,331 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.141430 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:35:04,400 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 140.84 -4727.9 15436 -20164 -20164 -0.00081909 -0.00060956 0.00079052 6.4419e+05 2024-05-08 20:35:20,692 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.147020 Performance: 65.763 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:35:26,844 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 140.27 -5062.5 15374 -20436 -20436 -0.00099053 -0.00051431 0.00089529 6.4434e+05 2024-05-08 20:35:42,948 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.149563 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:36:03,041 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 140.12 -4645.7 15357 -20003 -20003 -0.00064766 -0.00064766 0.00049527 6.4454e+05 2024-05-08 20:36:18,875 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.165296 Performance: 65.759 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:36:32,049 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 139.95 -4838.7 15338 -20177 -20177 -0.00064766 -0.00043812 0.00072385 6.4472e+05 2024-05-08 20:36:47,918 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.150687 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 20:36:53,606 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 138.2 -5230.3 15147 -20377 -20377 -0.00080005 -0.00038097 0.00027621 6.4484e+05 2024-05-08 20:37:09,537 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.158812 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:37:17,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 140.46 -4804.7 15395 -20199 -20199 -0.00064766 -0.00049527 0.001181 6.4505e+05 2024-05-08 20:37:34,225 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.151909 Performance: 65.762 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:37:41,019 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 139.96 -4845.4 15340 -20185 -20185 -0.00076195 -0.00064766 0.00065718 6.4523e+05 2024-05-08 20:37:56,896 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.158190 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:38:03,367 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 142.49 -4908.7 15617 -20526 -20526 -0.00091434 -0.0011239 0.00057146 6.4539e+05 2024-05-08 20:38:19,133 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.150656 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:38:25,941 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 141.47 -4903.8 15505 -20409 -20409 -0.0006667 -0.00028573 0.00053336 6.4552e+05 2024-05-08 20:38:41,702 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.160393 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:38:48,370 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 140.42 -4953.8 15390 -20344 -20344 -0.00051431 -0.00053336 0.00063337 6.457e+05 2024-05-08 20:39:04,191 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.155853 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:39:11,609 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 142.46 -4965.6 15614 -20580 -20580 -0.0003143 -0.00055241 0.00080005 6.4583e+05 2024-05-08 20:39:27,617 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.177849 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:39:35,092 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 138.89 -5425.1 15222 -20647 -20647 -0.00038097 -0.00032383 0.000781 6.4603e+05 2024-05-08 20:39:51,137 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.167341 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:39:57,890 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 140.96 -5102 15450 -20552 -20552 -0.00077147 -0.00040002 0.00072385 6.462e+05 2024-05-08 20:40:13,860 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.166994 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:40:26,553 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 140.86 -5113.7 15439 -20553 -20553 -0.0007429 -0.00060956 0.0007429 6.4636e+05 2024-05-08 20:40:41,547 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.157244 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:40:48,167 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 140.75 -5066.2 15426 -20492 -20492 -0.00079052 -0.00057146 0.00019049 6.4658e+05 2024-05-08 20:41:03,869 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.160511 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:41:12,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 139.38 -5156 15277 -20433 -20433 -0.00053336 -0.00038097 0.00076195 6.4676e+05 2024-05-08 20:41:27,022 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.155469 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:41:34,655 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 142.45 -4816.6 15613 -20430 -20430 -0.00063813 -0.00060956 0.00053336 6.4691e+05 2024-05-08 20:41:50,080 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.149337 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:42:15,727 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 141.4 -5235.6 15497 -20733 -20733 -0.00089529 -0.00059051 0.00081909 6.4709e+05 2024-05-08 20:42:31,954 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.165230 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:42:47,935 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 141.03 -5003.7 15457 -20461 -20461 -0.00047622 -0.00049527 0.00087624 6.4731e+05 2024-05-08 20:43:03,193 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.156160 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:43:10,428 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 139.01 -5287.5 15236 -20523 -20523 -0.00060956 -0.00043812 0.00069528 6.4747e+05 2024-05-08 20:43:25,711 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.159226 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:43:31,062 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 139.91 -5062.9 15335 -20398 -20398 -0.00053336 -0.00053336 0.00037145 6.4766e+05 2024-05-08 20:43:47,396 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.149175 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:43:53,823 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 140.35 -4912.9 15382 -20295 -20295 -0.00036193 -0.00034288 0.00019049 6.4778e+05 2024-05-08 20:44:09,696 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.151785 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:44:16,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 143.17 -4776 15692 -20468 -20468 -0.00022858 -0.00076195 0.00053336 6.4797e+05 2024-05-08 20:44:31,597 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.145797 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:44:40,834 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 140.73 -4932.9 15424 -20357 -20357 -0.00068575 -0.00045717 0.00080005 6.4816e+05 2024-05-08 20:44:55,624 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.139624 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:45:04,114 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 139.32 -5332.4 15270 -20602 -20602 -0.00055241 -0.00066194 0.00095243 6.4836e+05 2024-05-08 20:45:22,032 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.151558 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:45:29,354 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 138.84 -4950.8 15217 -20168 -20168 -0.00062861 -0.00038097 0.00053336 6.4855e+05 2024-05-08 20:45:44,878 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.155849 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:45:55,033 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 142.42 -4552.4 15609 -20161 -20161 -0.00064766 -0.00030478 0.00091434 6.4869e+05 2024-05-08 20:46:10,000 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.158284 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:46:30,273 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 139.21 -4805.6 15258 -20064 -20064 -0.00083814 -0.00019049 0.00079052 6.489e+05 2024-05-08 20:46:46,375 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.159079 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:47:06,532 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 139.64 -4741.8 15305 -20046 -20046 -0.00060956 -0.00058099 0.0007048 6.4909e+05 2024-05-08 20:47:22,049 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.168452 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:47:30,006 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 140.58 -4705 15407 -20112 -20112 -0.00045717 -0.00065718 0.00054289 6.4925e+05 2024-05-08 20:47:47,031 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.159883 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:47:53,839 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 140.4 -4704.6 15388 -20093 -20093 -0.00028573 -0.00076195 0.00080005 6.4944e+05 2024-05-08 20:48:09,444 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.169189 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:48:28,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 139.84 -4942.1 15327 -20269 -20269 -0.00051431 -0.00032383 0.00053336 6.4959e+05 2024-05-08 20:48:43,669 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.156382 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:48:51,237 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 139.15 -4612.6 15251 -19864 -19864 -0.00060003 -0.00087624 0.000781 6.4976e+05 2024-05-08 20:49:07,801 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.156270 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:49:14,434 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 141.23 -4689.5 15479 -20168 -20168 -0.00091434 -0.00032383 0.00085719 6.4996e+05 2024-05-08 20:49:34,117 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.157945 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:49:38,775 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 140.9 -4678.1 15443 -20121 -20121 -0.00085719 -0.00036193 0.00053336 6.501e+05 2024-05-08 20:49:54,426 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.153034 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:50:01,221 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 142.75 -4563.6 15646 -20210 -20210 -0.00053336 -0.0007048 0.00047622 6.5027e+05 2024-05-08 20:50:16,849 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.147584 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:50:33,003 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 139.58 -4983.1 15298 -20281 -20281 -0.00049527 -0.00087624 0.00049527 6.5047e+05 2024-05-08 20:50:48,588 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.145382 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:51:13,244 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 139.73 -5108.4 15314 -20423 -20423 -0.00034288 -0.00055241 0.00082862 6.5069e+05 2024-05-08 20:51:29,806 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.161570 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:51:34,308 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 140.21 -4800.3 15368 -20168 -20168 -0.00045717 -0.00070004 0.00061908 6.5081e+05 2024-05-08 20:51:53,126 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.159028 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:52:01,912 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 138.78 -5001.4 15210 -20212 -20212 -0.00061908 -0.00043812 0.00076195 6.5095e+05 2024-05-08 20:52:18,040 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.149459 Performance: 65.768 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:52:30,306 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 140.53 -4726.5 15403 -20129 -20129 -0.0003905 -0.00060956 0.00089529 6.5117e+05 2024-05-08 20:52:46,166 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.182124 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:52:54,444 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 139.62 -5032.7 15303 -20335 -20335 -0.0007048 -0.00038097 0.00087624 6.5127e+05 2024-05-08 20:53:09,753 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.163802 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:53:16,284 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 141.24 -5082.7 15480 -20563 -20563 -0.00062861 -0.00030478 0.0007429 6.5144e+05 2024-05-08 20:53:32,010 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.158415 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:53:36,204 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 140.57 -4914.4 15407 -20321 -20321 -0.00051431 -0.00072385 0.00080005 6.5165e+05 2024-05-08 20:53:53,439 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.143690 Performance: 65.775 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:54:01,091 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 139.86 -5307 15328 -20635 -20635 -0.00017144 -0.00047622 0.00060956 6.518e+05 2024-05-08 20:54:16,506 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.152422 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:54:23,521 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 137.97 -5553.9 15122 -20676 -20676 -0.00081909 -0.00068575 0.00041907 6.5199e+05 2024-05-08 20:54:38,854 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.140359 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:54:44,786 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 140.82 -4904.9 15434 -20339 -20339 -0.00034288 -0.00060956 0.00064766 6.5221e+05 2024-05-08 20:55:01,344 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.145530 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:55:26,077 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 141.87 -4803.2 15549 -20352 -20352 -0.00060956 -0.00064766 0.00072385 6.5238e+05 2024-05-08 20:55:41,713 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.151974 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:55:56,835 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 142.03 -5038.1 15567 -20605 -20605 -0.00040955 -0.00076195 0.00051431 6.5256e+05 2024-05-08 20:56:12,598 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.147612 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:56:22,097 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 140.72 -4832.7 15423 -20256 -20256 -0.00087624 -0.00049527 0.00099053 6.5278e+05 2024-05-08 20:56:37,446 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.151274 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:56:44,113 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 138.42 -5411.7 15171 -20582 -20582 -0.00060003 -0.00077147 0.00054289 6.5294e+05 2024-05-08 20:57:00,076 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.150716 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:57:06,428 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 141.59 -4975.6 15518 -20494 -20494 -0.00047146 -0.00048574 0.00076195 6.5309e+05 2024-05-08 20:57:21,761 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.141931 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:57:30,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 139.41 -4937.6 15279 -20217 -20217 -0.00049527 -0.0007429 0.00022858 6.533e+05 2024-05-08 20:57:47,936 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.135056 Performance: 65.776 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:57:55,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 140.32 -4605.8 15380 -19985 -19985 -0.00082386 -0.00022858 0.00051431 6.535e+05 2024-05-08 20:58:10,997 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.139865 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:58:23,668 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 139.97 -4966.9 15340 -20307 -20307 -0.00047622 -0.00041907 0.00072385 6.5365e+05 2024-05-08 20:58:39,312 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.156980 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:58:47,418 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 140.99 -4689.7 15453 -20143 -20143 -0.00030478 -0.0003524 0.0006667 6.5384e+05 2024-05-08 20:59:01,194 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.137416 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 20:59:22,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 138.91 -4717.8 15224 -19942 -19942 -0.00060956 -0.00064766 0.00080005 6.54e+05 2024-05-08 20:59:36,833 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.164002 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 20:59:59,547 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 138.08 -5095.7 15134 -20229 -20229 -0.00060956 -0.00038097 0.00076195 6.5416e+05 2024-05-08 21:00:15,986 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.148957 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:00:22,604 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 141.64 -4601.9 15524 -20126 -20126 -0.00047622 -0.00043812 0.00076195 6.5433e+05 2024-05-08 21:00:38,328 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.140744 Performance: 65.768 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:00:45,365 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 141.19 -5038.7 15475 -20513 -20513 -0.00091434 -0.00053336 0.00040002 6.5446e+05 2024-05-08 21:01:01,362 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.159407 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:01:08,440 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 139.11 -5253.5 15247 -20501 -20501 -0.00060003 -0.00083814 0.00049527 6.5462e+05 2024-05-08 21:01:25,004 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.157298 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:01:31,593 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 141.39 -4939.4 15496 -20436 -20436 -0.00034288 -0.00065718 0.00072385 6.5483e+05 2024-05-08 21:01:47,334 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.155105 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:01:53,789 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 138.87 -5192.4 15220 -20412 -20412 -0.0003524 -0.00059051 0.00060956 6.5503e+05 2024-05-08 21:02:09,705 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.154965 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:02:16,080 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 139.66 -5211.9 15307 -20519 -20519 -0.00038097 -0.00040002 0.0010667 6.5516e+05 2024-05-08 21:02:31,763 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.153577 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:02:38,791 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 140.09 -4812.2 15354 -20167 -20167 -0.00068575 -0.00076195 0.00068575 6.5542e+05 2024-05-08 21:02:54,911 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.164831 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:03:00,944 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 140.47 -4711.5 15395 -20107 -20107 -0.00081909 -0.00028573 0.00091434 6.5555e+05 2024-05-08 21:03:16,820 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.170157 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:03:24,355 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 140.11 -4755.2 15356 -20112 -20112 -0.00037145 -0.00057146 0.00055241 6.5571e+05 2024-05-08 21:03:40,482 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.154342 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:03:53,045 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 138.95 -5278.7 15229 -20508 -20508 -0.00072385 -0.00067623 0.00046669 6.5582e+05 2024-05-08 21:04:08,754 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.154529 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:04:19,209 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 142.28 -4648.1 15594 -20242 -20242 -0.00065718 -0.00091434 0.00064766 6.5606e+05 2024-05-08 21:04:34,519 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.146171 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:04:41,968 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 138.11 -5366.4 15137 -20503 -20503 -0.00062861 -0.00030478 0.00073337 6.5626e+05 2024-05-08 21:04:59,130 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.159312 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:05:11,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 140.22 -5180.8 15369 -20550 -20550 -0.00054289 -0.00038097 0.00045717 6.5641e+05 2024-05-08 21:05:26,722 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.164628 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:05:53,977 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 142.31 -4993.8 15598 -20591 -20591 -0.00032383 -0.00040002 0.00041907 6.5662e+05 2024-05-08 21:06:09,450 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.168313 Performance: 65.775 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:06:15,542 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 140.52 -4914.6 15401 -20315 -20315 -0.00055241 -0.00045717 0.00034288 6.5684e+05 2024-05-08 21:06:31,317 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.171311 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:06:38,195 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 139.38 -5133.1 15276 -20409 -20409 -0.00072385 -0.0007048 0.00058099 6.5695e+05 2024-05-08 21:06:53,744 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.168733 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:06:59,988 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 140.8 -4771 15432 -20203 -20203 -0.00041907 -0.00053336 0.00076195 6.5721e+05 2024-05-08 21:07:15,288 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.158180 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:07:26,108 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 140.52 -4586.4 15401 -19988 -19988 -3.8097e-05 -0.00072385 0.00076195 6.5736e+05 2024-05-08 21:07:42,924 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.166783 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:07:49,049 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 140.5 -4865 15399 -20264 -20264 -0.00047622 -0.00068575 0.00091434 6.575e+05 2024-05-08 21:08:04,996 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.163931 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:08:11,743 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 141.02 -4644.3 15456 -20101 -20101 -0.00057146 -0.00040002 0.00053336 6.5769e+05 2024-05-08 21:08:27,656 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.164340 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:08:34,437 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 142.45 -4627.9 15613 -20241 -20241 -0.00057146 -0.00057146 0.00053336 6.5787e+05 2024-05-08 21:08:49,842 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.155234 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:08:55,506 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 140.36 -5049.2 15383 -20432 -20432 -0.00034288 -0.00083814 0.00076195 6.5803e+05 2024-05-08 21:09:13,313 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.157896 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:09:25,076 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 141.07 -4764.7 15461 -20226 -20226 -0.00057146 -0.00060956 0.00059051 6.5819e+05 2024-05-08 21:09:40,608 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.151158 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:10:19,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 142.28 -4645.4 15594 -20240 -20240 -0.00087624 -0.00068575 0.00086672 6.5838e+05 2024-05-08 21:10:35,150 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.155777 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:10:41,218 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 139.6 -4889.8 15300 -20190 -20190 -0.00057146 -0.0003524 0.00080005 6.5858e+05 2024-05-08 21:10:56,201 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.169721 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:11:01,035 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 138.8 -4895.9 15212 -20108 -20108 -0.00072385 -0.00095243 0.00019049 6.5877e+05 2024-05-08 21:11:17,551 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.150195 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:11:26,342 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 138.08 -4936.5 15134 -20070 -20070 -0.00050479 -0.00041907 0.00049527 6.5893e+05 2024-05-08 21:11:42,275 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.152265 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:11:57,331 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 141.78 -4830.9 15540 -20370 -20370 -0.00091434 -0.00095243 0.00045717 6.591e+05 2024-05-08 21:12:13,163 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.153047 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:12:19,199 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 140.56 -4936.8 15406 -20343 -20343 -0.00075242 -0.00026668 0.00026668 6.593e+05 2024-05-08 21:12:34,895 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.154276 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:12:42,262 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 140.73 -5105.5 15424 -20529 -20529 -0.00072385 -0.00083814 0.00095243 6.5949e+05 2024-05-08 21:12:57,512 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.150713 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:13:07,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 140.24 -5295.2 15371 -20666 -20666 -0.00026668 -0.00091434 0.00053336 6.5961e+05 2024-05-08 21:13:22,987 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.153413 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:13:29,406 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 139.17 -5168.7 15253 -20422 -20422 -0.00060956 -0.00049527 0.00083814 6.5985e+05 2024-05-08 21:13:44,965 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.156642 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:13:59,034 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 140.55 -5204.9 15404 -20609 -20609 -0.00057146 -0.0010477 0.00053336 6.5999e+05 2024-05-08 21:14:14,601 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.164544 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:14:40,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 141.09 -5103.6 15463 -20567 -20567 -0.00041907 -0.00053336 0.00032383 6.6022e+05 2024-05-08 21:14:55,773 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.150362 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:15:04,969 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 141.78 -4661.9 15539 -20201 -20201 -0.00055241 -0.00091434 0.00053336 6.6037e+05 2024-05-08 21:15:20,497 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.153280 Performance: 65.775 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 21:15:27,238 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 138.99 -5168.2 15233 -20402 -20402 -0.00049527 -0.00090481 0.00040002 6.6056e+05 2024-05-08 21:15:42,978 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.157107 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:15:48,194 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 138 -5638.2 15125 -20764 -20764 -0.00085719 -0.00058099 0.00053336 6.6073e+05 2024-05-08 21:16:03,679 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.151294 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:16:08,025 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 140.67 -4943.9 15417 -20361 -20361 -0.00087624 -0.00057146 0.0007048 6.6098e+05 2024-05-08 21:16:25,532 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.160387 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:16:32,782 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 142.37 -4898.7 15604 -20503 -20503 -0.00071433 -0.00049527 0.00091434 6.6108e+05 2024-05-08 21:16:48,437 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.156074 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:16:54,954 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 140.45 -5118.6 15394 -20512 -20512 -0.00047622 -0.00072385 0.00041907 6.6126e+05 2024-05-08 21:17:10,957 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.158364 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:17:20,921 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 140.06 -5233.2 15351 -20584 -20584 -0.00084767 -0.00026668 0.00093339 6.6149e+05 2024-05-08 21:17:36,779 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.164661 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:17:44,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 139.37 -5111.8 15275 -20387 -20387 -0.0003524 -0.00076195 0.00053336 6.6166e+05 2024-05-08 21:18:00,302 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.160781 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:18:22,600 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 139.93 -5492.5 15337 -20829 -20829 -0.00064766 -0.00059051 0.00059051 6.6183e+05 2024-05-08 21:18:38,453 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.160737 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:18:57,968 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 140.21 -5089.8 15368 -20457 -20457 -0.00091434 -0.00060956 0.00051431 6.6205e+05 2024-05-08 21:19:13,823 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.162955 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:19:18,146 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 139.71 -5157.6 15312 -20470 -20470 -0.00059051 -0.00093339 0.00020954 6.6226e+05 2024-05-08 21:19:36,139 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.180218 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:19:42,827 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 138.51 -5491.3 15180 -20672 -20672 -0.00072385 -0.00055241 0.00049527 6.6241e+05 2024-05-08 21:19:58,345 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.172003 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:20:04,765 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 139.39 -5275.6 15278 -20553 -20553 -0.00030478 -0.00076195 0.00060956 6.6259e+05 2024-05-08 21:20:21,750 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.161113 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:20:28,534 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 138.32 -5277.8 15160 -20438 -20438 -0.00055241 -0.00041907 0.00054289 6.6276e+05 2024-05-08 21:20:44,479 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.156521 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:20:51,456 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 139.51 -5285.5 15291 -20576 -20576 -0.00053336 -0.00040955 0.00055241 6.6299e+05 2024-05-08 21:21:07,492 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.145969 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:21:15,241 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 140.01 -4864.5 15345 -20210 -20210 -0.00091434 -0.00043812 0.00041907 6.6315e+05 2024-05-08 21:21:31,844 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.152545 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:21:39,493 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 139.13 -5236.3 15248 -20485 -20485 -0.00060956 -0.00061908 0.00064766 6.6333e+05 2024-05-08 21:21:55,699 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.150866 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:22:02,306 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 139.15 -5106.5 15251 -20357 -20357 -0.00051431 -0.00060956 0.00064766 6.6351e+05 2024-05-08 21:22:18,621 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.155265 Performance: 65.794 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:22:41,741 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 139.38 -5009.2 15277 -20286 -20286 -0.00055717 -0.00055241 0.00083814 6.637e+05 2024-05-08 21:22:57,288 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.163141 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:23:11,967 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 139.21 -4856.9 15258 -20115 -20115 -0.00072385 -0.00057146 0.00026668 6.6387e+05 2024-05-08 21:23:28,160 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.140666 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:23:34,440 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 139.83 -4670.4 15326 -19996 -19996 -0.00043812 -0.00038097 0.000781 6.6408e+05 2024-05-08 21:23:49,992 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.144787 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:23:54,512 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 138.81 -5190.3 15213 -20404 -20404 -0.00072385 -0.00038097 0.00064766 6.642e+05 2024-05-08 21:24:11,995 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.144341 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:24:17,898 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 139.9 -5142.6 15333 -20475 -20475 -0.00043812 -0.00057146 0.00060956 6.6432e+05 2024-05-08 21:24:34,347 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.150048 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:24:39,142 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 140.3 -4839.2 15377 -20216 -20216 -0.00022858 -0.00081909 0.0007048 6.6453e+05 2024-05-08 21:24:58,429 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.155747 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:25:04,693 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 139.75 -4881.5 15317 -20199 -20199 -0.00085719 -0.000781 0.00051908 6.6471e+05 2024-05-08 21:25:20,724 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.154119 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:25:30,593 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 141.06 -4605.5 15461 -20066 -20066 -0.000781 -0.00058099 0.00064766 6.6491e+05 2024-05-08 21:25:46,338 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.148035 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:25:53,425 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 139.55 -5128.1 15295 -20423 -20423 -0.00072385 -0.00047622 0.00062861 6.6507e+05 2024-05-08 21:26:08,924 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.158143 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:26:14,925 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 142.51 -4761.6 15619 -20380 -20380 -0.00051431 -0.00060956 0.00040002 6.6526e+05 2024-05-08 21:26:30,320 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.143486 Performance: 65.802 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:27:05,764 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 139.37 -5061.3 15276 -20337 -20337 -0.00011429 -0.00099053 0.00067623 6.6544e+05 2024-05-08 21:27:22,301 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.163200 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:27:28,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 140.64 -4833.8 15415 -20248 -20248 -0.00054289 -0.00060956 0.00057146 6.6557e+05 2024-05-08 21:27:44,244 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.166698 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:27:50,784 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 138.57 -5307.4 15187 -20494 -20494 -0.00076195 -0.00038097 0.00065718 6.6575e+05 2024-05-08 21:28:08,508 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.160892 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:28:14,944 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 139.15 -5100.6 15251 -20352 -20352 -0.00038097 -0.00076195 0.0007429 6.6599e+05 2024-05-08 21:28:30,782 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.165502 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:28:46,815 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 140.22 -4890.3 15368 -20259 -20259 -0.00087624 -0.00072385 0.00043812 6.6615e+05 2024-05-08 21:29:01,380 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.154666 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:29:16,362 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 139.21 -5024.7 15258 -20282 -20282 -0.00057146 -0.00091434 0.00041907 6.6635e+05 2024-05-08 21:29:32,139 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.158050 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:29:38,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 139.52 -5030.3 15291 -20322 -20322 -0.00057146 -0.00089529 0.00038097 6.6656e+05 2024-05-08 21:29:54,748 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.156760 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:30:01,021 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 140.03 -4867.6 15348 -20216 -20216 -0.00083814 -0.00045717 0.00087624 6.6676e+05 2024-05-08 21:30:17,174 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.165486 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:30:23,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 140.24 -5035.7 15371 -20406 -20406 -0.00097148 -0.00083814 0.00057146 6.6695e+05 2024-05-08 21:30:39,005 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.169922 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:30:50,023 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 142.03 -4654.2 15566 -20220 -20220 -0.00021906 -0.00091434 0.00040002 6.6712e+05 2024-05-08 21:31:05,732 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.170813 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:31:30,517 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 138.62 -5213.9 15193 -20407 -20407 -0.00071433 -0.00076195 0.00055241 6.6734e+05 2024-05-08 21:31:47,694 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.165237 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:31:55,239 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 140.69 -5069.2 15420 -20489 -20489 -0.00050479 -0.00057146 0.00053336 6.6751e+05 2024-05-08 21:32:10,655 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.168371 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:32:18,390 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 139.01 -5501.2 15236 -20737 -20737 -0.00080957 -0.00086672 0.00053336 6.6757e+05 2024-05-08 21:32:34,054 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.173536 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:32:42,050 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 140.87 -5057.9 15440 -20497 -20497 -0.00038097 -0.0006667 0.00051431 6.678e+05 2024-05-08 21:32:57,432 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.168120 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:33:09,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 140.5 -5202.8 15399 -20602 -20602 -0.00083814 -0.0007048 0.00028573 6.6801e+05 2024-05-08 21:33:23,292 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.147563 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:33:31,021 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 139.58 -5199.5 15298 -20497 -20497 -0.00076195 -0.00028573 0.00060956 6.6816e+05 2024-05-08 21:33:46,390 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.158953 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:33:55,038 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 140.4 -5007.9 15388 -20396 -20396 -0.00080005 -0.00091434 0.00076195 6.684e+05 2024-05-08 21:34:10,548 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.146837 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:34:20,580 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 140.46 -5111.1 15394 -20505 -20505 -0.00047622 -0.000781 0.00057146 6.6859e+05 2024-05-08 21:34:35,815 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.157053 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:34:42,556 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 139.55 -5139.3 15295 -20434 -20434 -0.00060956 -0.00045717 0.00034288 6.688e+05 2024-05-08 21:34:59,110 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:01.203194 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:35:28,485 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 139.19 -5313.7 15256 -20570 -20570 -0.00083814 -0.00041907 0.00076195 6.6898e+05 2024-05-08 21:35:44,041 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.156876 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:35:57,043 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 136.93 -5757.3 15007 -20765 -20765 -0.00053336 -0.00068575 0.00041907 6.6913e+05 2024-05-08 21:36:12,794 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.153845 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:36:18,597 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 140.71 -5251.5 15421 -20673 -20673 -0.00045717 -0.00091434 0.00076195 6.6941e+05 2024-05-08 21:36:34,990 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.156159 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:36:41,977 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 139.93 -5205.4 15337 -20542 -20542 -0.00050955 -0.00064766 0.00085719 6.6963e+05 2024-05-08 21:36:58,046 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.152887 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:37:05,016 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 142.17 -4865.2 15582 -20447 -20447 -0.00046669 -0.00057146 0.00041907 6.6982e+05 2024-05-08 21:37:20,591 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.145303 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:37:27,372 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 139.93 -5115.6 15336 -20452 -20452 -0.00047622 -0.00060956 0.00060956 6.7e+05 2024-05-08 21:37:42,171 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.166007 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:37:46,727 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 139.02 -5282.1 15237 -20519 -20519 -0.00037145 -0.00091434 0.0007048 6.7018e+05 2024-05-08 21:38:07,376 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.170182 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:38:12,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 138.89 -5248.2 15222 -20470 -20470 -0.00084767 -0.00049527 0.00095243 6.7041e+05 2024-05-08 21:38:28,524 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.155746 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:38:35,127 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 142.63 -5076.1 15632 -20708 -20708 -0.00085719 -0.00034288 0.0004286 6.7057e+05 2024-05-08 21:38:50,279 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.162979 Performance: 65.799 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:38:59,736 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 141.93 -5104.3 15556 -20660 -20660 -0.00084767 -0.00080957 0.00056194 6.7077e+05 2024-05-08 21:39:15,215 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.143374 Performance: 65.800 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:39:36,477 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 139.67 -5084.3 15308 -20393 -20393 -0.00055241 -0.00068575 0.00057146 6.7101e+05 2024-05-08 21:39:52,197 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.138496 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:40:22,288 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 139.74 -5078.4 15315 -20394 -20394 -0.00083814 -0.00099053 0.00040002 6.7114e+05 2024-05-08 21:40:37,397 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.152082 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:40:41,209 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 139.51 -4900.9 15291 -20192 -20192 -0.00059051 -0.00038097 0.00099053 6.7131e+05 2024-05-08 21:40:59,134 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.156352 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:41:06,006 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 140.09 -4936.1 15354 -20290 -20290 -0.00064766 -0.00068575 0.00081909 6.7148e+05 2024-05-08 21:41:21,240 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.137176 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:41:32,294 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 138.15 -5047 15141 -20188 -20188 -0.00021906 -0.00087624 0.00071433 6.7169e+05 2024-05-08 21:41:53,682 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.158517 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:41:59,856 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 138.41 -5103.4 15170 -20273 -20273 -0.00064766 -0.00087624 0.00053336 6.7183e+05 2024-05-08 21:42:15,377 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.141467 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:42:21,914 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 140.11 -4724.8 15356 -20081 -20081 -0.00040002 -0.00076195 0.00057146 6.7199e+05 2024-05-08 21:42:37,939 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.153681 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:42:44,740 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 141.32 -4712.8 15489 -20202 -20202 -0.00060956 -0.00062861 0.00057146 6.7214e+05 2024-05-08 21:43:00,440 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.153228 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:43:08,224 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 141.02 -4905.5 15455 -20361 -20361 -0.00043812 -0.00067147 0.00076195 6.723e+05 2024-05-08 21:43:24,507 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.159230 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:43:31,721 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 141.36 -4596.2 15494 -20090 -20090 -0.00045717 -0.00068575 0.0003524 6.7253e+05 2024-05-08 21:43:46,917 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.153454 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:44:04,892 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 138.61 -5060.9 15192 -20252 -20252 -0.00051431 -0.00038097 0.00060956 6.7267e+05 2024-05-08 21:44:21,297 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.164572 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:44:40,596 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 140.57 -4734.3 15407 -20141 -20141 -0.00045717 -0.00087624 0.0008429 6.7283e+05 2024-05-08 21:44:56,356 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.157490 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:45:02,440 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 140.53 -4962.4 15402 -20364 -20364 -0.00055241 -0.00034288 0.00080005 6.7301e+05 2024-05-08 21:45:18,218 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.157848 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:45:24,409 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 140.69 -4683.9 15420 -20104 -20104 -0.00053336 -0.00057146 0.00099053 6.7324e+05 2024-05-08 21:45:39,890 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.154016 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:45:45,969 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 138.77 -4921.2 15209 -20130 -20130 -0.0007429 -0.00020001 0.00091434 6.7339e+05 2024-05-08 21:46:01,446 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.153024 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 21:46:06,499 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 141.4 -4761.7 15498 -20259 -20259 -0.00085719 -0.00053336 0.00082862 6.7358e+05 2024-05-08 21:46:22,708 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.155752 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:46:32,007 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 140.16 -4948 15362 -20310 -20310 -0.00064766 -0.00060956 0.00083814 6.737e+05 2024-05-08 21:46:47,369 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.157806 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:46:53,538 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 139.27 -4800.5 15265 -20065 -20065 -0.00038097 -0.00060956 0.00072385 6.7391e+05 2024-05-08 21:47:09,207 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.156335 Performance: 65.799 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:47:15,031 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 138.38 -5189.9 15167 -20357 -20357 -0.00057146 -0.00024763 0.00030478 6.7403e+05 2024-05-08 21:47:30,808 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.159061 Performance: 65.802 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:47:38,674 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 138.49 -4901.5 15179 -20080 -20080 -0.00057146 -0.00083814 0.00037145 6.7423e+05 2024-05-08 21:47:54,055 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.153327 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:48:04,324 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 138.67 -4918.2 15198 -20116 -20116 -0.00068575 -0.0007429 0.00060956 6.7441e+05 2024-05-08 21:48:20,632 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.150721 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:48:43,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 140.33 -4519.3 15381 -19900 -19900 -0.00021906 -0.00093339 0.00049527 6.7454e+05 2024-05-08 21:48:59,612 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.159726 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:49:06,683 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 138.6 -4601.3 15190 -19792 -19792 -0.00060956 -0.00085719 0.00089529 6.7477e+05 2024-05-08 21:49:22,372 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.165061 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:49:28,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 139.38 -4441.6 15276 -19717 -19717 -0.00076195 -0.00068575 0.0010667 6.7488e+05 2024-05-08 21:49:44,053 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.161628 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:49:47,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 140.49 -4437.7 15398 -19836 -19836 -0.0007048 -0.00083814 0.00050479 6.7507e+05 2024-05-08 21:50:04,804 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.163997 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:50:10,912 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 139.71 -4448 15313 -19761 -19761 -0.00095243 -0.00045717 0.00091434 6.7522e+05 2024-05-08 21:50:26,880 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.160686 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:50:32,832 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 140.4 -4366 15388 -19754 -19754 -0.00049527 -0.00023335 0.00060956 6.7533e+05 2024-05-08 21:50:48,159 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.155661 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:50:54,538 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 137.21 -4867.6 15038 -19906 -19906 -0.00068575 -0.00053336 0.00038097 6.7548e+05 2024-05-08 21:51:09,803 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.159567 Performance: 65.813 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:51:14,526 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 140.61 -4423.3 15411 -19834 -19834 -0.00068575 -0.00059051 0.00032383 6.7566e+05 2024-05-08 21:51:31,757 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.144671 Performance: 65.816 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:51:37,560 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 139.32 -4745.7 15269 -20015 -20015 -0.00062861 -0.00064766 0.0007048 6.7584e+05 2024-05-08 21:51:53,359 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.141815 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:51:59,579 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 140.92 -4353.4 15445 -19799 -19799 -0.00091434 -0.00041907 0.00034288 6.7604e+05 2024-05-08 21:52:15,225 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.142187 Performance: 65.822 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:52:40,375 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 139.86 -4419.2 15329 -19748 -19748 -0.00060956 -0.00052384 0.0006667 6.7617e+05 2024-05-08 21:52:56,717 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.155575 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:53:11,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 140.32 -4563.1 15379 -19942 -19942 -0.00076195 -0.00056194 0.00099053 6.7627e+05 2024-05-08 21:53:27,220 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.170578 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 21:53:33,683 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 140.64 -4312.6 15414 -19727 -19727 -0.00034288 -0.00022858 0.00045717 6.7649e+05 2024-05-08 21:53:49,120 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.180898 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:53:54,819 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 140 -4692.1 15345 -20037 -20037 -0.00076195 -0.00072385 0.0006667 6.7662e+05 2024-05-08 21:54:10,003 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.167143 Performance: 65.816 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:54:15,265 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 139.38 -4703.9 15276 -19980 -19980 -0.00041907 -0.00062861 0.00045717 6.7682e+05 2024-05-08 21:54:30,783 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.146732 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:54:36,000 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 142.26 -4223.1 15591 -19814 -19814 -0.0006667 -0.00059051 0.0003524 6.7702e+05 2024-05-08 21:54:52,021 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.144985 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:54:59,661 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 139.44 -4698.2 15282 -19980 -19980 -0.00042383 -0.00034288 0.00095243 6.7721e+05 2024-05-08 21:55:15,795 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.151999 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:55:21,655 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 140.64 -4577.9 15415 -19992 -19992 -0.00080005 -0.00080005 0.00096196 6.773e+05 2024-05-08 21:55:37,856 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.158114 Performance: 65.827 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:55:42,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 141.75 -4404.1 15536 -19940 -19940 -0.00072385 -0.00091434 -3.8097e-05 6.775e+05 2024-05-08 21:55:58,171 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.155108 Performance: 65.831 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:56:04,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 139.85 -4597.2 15328 -19925 -19925 -0.0003143 -0.00052384 0.00060956 6.7769e+05 2024-05-08 21:56:20,122 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.145740 Performance: 65.834 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:56:34,738 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 138.24 -4934.5 15151 -20085 -20085 -0.00053336 -0.00091434 0.00064766 6.7781e+05 2024-05-08 21:56:49,872 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.151461 Performance: 65.831 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:57:11,799 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 140.35 -4654.9 15382 -20037 -20037 -0.00032859 -0.00083814 0.00047622 6.7799e+05 2024-05-08 21:57:27,477 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.159095 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:57:34,139 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 139.05 -4856.7 15240 -20097 -20097 -0.00072385 -0.00083814 0.00019049 6.7816e+05 2024-05-08 21:57:52,453 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.155293 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:58:03,342 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 140.36 -4872.6 15384 -20256 -20256 -0.0007429 -0.00083814 0.00041907 6.7832e+05 2024-05-08 21:58:18,554 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.152892 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:58:25,653 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 140.84 -4893.9 15437 -20331 -20331 -0.00053336 -0.00062861 0.00083814 6.7844e+05 2024-05-08 21:58:41,285 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.149412 Performance: 65.827 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 21:58:47,830 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 140.6 -5090.5 15409 -20500 -20500 -0.00082386 -0.00057146 0.00056194 6.786e+05 2024-05-08 21:59:03,556 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.151725 Performance: 65.830 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:59:09,599 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 140.75 -4788.6 15426 -20215 -20215 -0.00036193 -0.00053336 0.00068575 6.7881e+05 2024-05-08 21:59:25,643 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.149333 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:59:32,440 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 141.3 -4630.9 15486 -20117 -20117 -0.00087624 -0.00085719 0.00037145 6.7903e+05 2024-05-08 21:59:50,840 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.151541 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 21:59:58,242 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 138.96 -5028.8 15230 -20259 -20259 -0.00057146 -0.00045717 0.00076195 6.7917e+05 2024-05-08 22:00:16,144 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.184137 Performance: 65.834 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:00:22,716 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 138.72 -4745.3 15204 -19949 -19949 -0.00062861 -0.00047622 0.00049527 6.7933e+05 2024-05-08 22:00:38,362 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.155205 Performance: 65.837 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:00:48,362 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 139.69 -4697.8 15310 -20008 -20008 -0.00041907 -0.00091434 0.00024763 6.7949e+05 2024-05-08 22:01:03,345 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.140431 Performance: 65.837 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:01:35,126 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 142.83 -4377.2 15654 -20031 -20031 -0.00022858 -0.000781 0.00064766 6.797e+05 2024-05-08 22:01:51,275 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.158014 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:01:57,700 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 138.2 -4819.7 15147 -19967 -19967 -0.00060956 -0.00028573 0.00085719 6.7987e+05 2024-05-08 22:02:13,749 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.157278 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:02:23,481 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 140.32 -4821.8 15379 -20201 -20201 -0.00064766 -0.00072385 0.00072385 6.8007e+05 2024-05-08 22:02:39,165 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.159876 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:02:45,800 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 139.43 -4921.5 15282 -20203 -20203 -0.00076195 -0.00047622 0.00044764 6.802e+05 2024-05-08 22:03:01,908 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.156098 Performance: 65.828 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:03:16,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 139.83 -4932.3 15325 -20258 -20258 -0.00080005 -0.00049527 0.00041907 6.8037e+05 2024-05-08 22:03:32,417 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.156545 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:03:38,562 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 141 -4647.4 15453 -20101 -20101 -0.00085719 -0.00091434 0.00062861 6.8061e+05 2024-05-08 22:03:54,550 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.153232 Performance: 65.828 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:04:01,222 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 138.16 -4953.9 15143 -20096 -20096 -0.00073337 -0.0010286 0.00093339 6.8075e+05 2024-05-08 22:04:17,284 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.158757 Performance: 65.831 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:04:24,236 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 138.26 -4874.3 15153 -20028 -20028 -0.00060956 -0.00068575 0.00043812 6.8092e+05 2024-05-08 22:04:39,907 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.163406 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:04:47,087 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 139.43 -4610.8 15282 -19892 -19892 -0.00040002 -0.00045717 0.00045717 6.8105e+05 2024-05-08 22:05:02,733 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.160363 Performance: 65.835 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:05:22,676 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 139.37 -4663 15275 -19938 -19938 -0.00068575 -0.00068575 0.00057146 6.8124e+05 2024-05-08 22:05:38,431 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.172329 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:05:53,984 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 139.64 -4656.9 15304 -19961 -19961 -0.00068575 -0.00087624 0.00045717 6.814e+05 2024-05-08 22:06:10,344 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.168733 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:06:22,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 140.79 -4603.3 15430 -20034 -20034 -0.00059527 -0.00080005 0.00068575 6.8159e+05 2024-05-08 22:06:38,572 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.146626 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:06:45,650 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 140.02 -4814.6 15347 -20161 -20161 -0.00076195 -0.00080005 0.00076195 6.8178e+05 2024-05-08 22:07:01,870 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.150243 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:07:06,880 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 141.91 -4444.9 15553 -19998 -19998 -0.0006667 -0.00076195 0.00041907 6.8194e+05 2024-05-08 22:07:23,324 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.147084 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:07:30,332 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 138.83 -4906.1 15216 -20122 -20122 -0.00047622 -0.00047622 0.00099053 6.8212e+05 2024-05-08 22:07:45,905 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.155680 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:07:53,685 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 139.35 -4597.7 15273 -19871 -19871 -0.00063813 -0.00091434 0.00072385 6.8235e+05 2024-05-08 22:08:09,475 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.151012 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:08:36,677 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 140.51 -4734 15400 -20134 -20134 -0.00068575 -0.0012572 0.00028573 6.8246e+05 2024-05-08 22:08:51,068 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.138644 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:09:10,560 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 139.68 -4804 15309 -20113 -20113 -0.00083814 -0.00076195 0.00056194 6.8269e+05 2024-05-08 22:09:26,335 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.152813 Performance: 65.817 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:09:32,812 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 138.91 -4865.2 15225 -20090 -20090 -0.00049527 -0.00040002 0.00067623 6.8289e+05 2024-05-08 22:09:48,407 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.159040 Performance: 65.820 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:09:54,642 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 139.17 -4889.1 15254 -20143 -20143 -0.0010667 -0.00068575 0.00087624 6.8305e+05 2024-05-08 22:10:10,282 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.147056 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:10:15,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 139.49 -4822.3 15289 -20111 -20111 -0.00024763 -0.00034288 0.00049527 6.8321e+05 2024-05-08 22:10:33,184 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.146477 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:10:45,728 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 140.65 -4495.7 15416 -19911 -19911 -0.00068575 -0.0010096 0.00095243 6.8339e+05 2024-05-08 22:11:00,989 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.160716 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:11:07,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 139.31 -4556.8 15268 -19825 -19825 -0.0007048 -0.0004286 0.00038097 6.8356e+05 2024-05-08 22:11:23,850 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.159616 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:11:44,629 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 139.81 -4840.5 15323 -20164 -20164 -0.00055479 -0.00083814 0.00041907 6.8371e+05 2024-05-08 22:12:00,323 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.152427 Performance: 65.820 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:12:17,991 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 139.14 -4798.9 15250 -20049 -20049 -0.00049527 -0.00024763 0.00036193 6.8393e+05 2024-05-08 22:12:33,691 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.155606 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:12:40,107 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 139.72 -4908.5 15314 -20222 -20222 -0.00043812 -0.00080005 0.00099053 6.8407e+05 2024-05-08 22:12:55,789 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.150544 Performance: 65.818 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:13:01,853 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 140.3 -4972.1 15377 -20349 -20349 -0.00037145 -0.0003524 0.00028573 6.8423e+05 2024-05-08 22:13:17,777 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.153138 Performance: 65.821 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:13:23,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 140.49 -4836 15398 -20234 -20234 -0.00024763 -0.00080005 0.00062861 6.844e+05 2024-05-08 22:13:39,583 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.153890 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:13:45,374 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 141.4 -4685.2 15497 -20182 -20182 -0.00062861 -0.00080005 0.00054289 6.846e+05 2024-05-08 22:14:01,162 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.154083 Performance: 65.827 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:14:06,952 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 141.1 -4601.6 15465 -20066 -20066 -0.00045717 -0.00062861 0.00054289 6.8473e+05 2024-05-08 22:14:22,792 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.154300 Performance: 65.830 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:14:29,081 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 141.51 -4615.4 15510 -20125 -20125 -0.00087624 -0.00045717 0.0010286 6.8495e+05 2024-05-08 22:14:44,818 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.154624 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:14:51,354 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 143.02 -4477.1 15675 -20152 -20152 -0.00072385 -0.00030478 0.00051431 6.8511e+05 2024-05-08 22:15:06,805 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.165518 Performance: 65.835 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:15:13,569 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 140.4 -4715.6 15388 -20104 -20104 -0.00063813 -0.00072385 0.00049527 6.8531e+05 2024-05-08 22:15:28,608 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.151108 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:15:37,354 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 141.04 -4545.4 15459 -20004 -20004 -0.00083814 -0.00053336 0.00054289 6.8551e+05 2024-05-08 22:16:00,301 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.149748 Performance: 65.834 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:16:30,123 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 140.9 -4812.4 15442 -20255 -20255 -0.00079052 -0.00017144 0.0011429 6.8565e+05 2024-05-08 22:16:45,753 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.154542 Performance: 65.822 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:16:52,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 140.74 -4846.9 15425 -20272 -20272 -0.00053336 -0.00071433 0.00049527 6.8583e+05 2024-05-08 22:17:10,029 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.148319 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:17:17,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 138.77 -5285.9 15210 -20496 -20496 -0.0006667 -0.00053336 0.00032383 6.8596e+05 2024-05-08 22:17:32,979 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.149581 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:17:39,069 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 140.5 -4983.1 15399 -20383 -20383 -0.00068099 -0.00060956 0.00026668 6.8616e+05 2024-05-08 22:17:54,795 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.151448 Performance: 65.828 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:18:00,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 141.06 -5097.2 15460 -20557 -20557 -0.00019049 -0.00023811 0.00069528 6.8629e+05 2024-05-08 22:18:16,440 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.153862 Performance: 65.831 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:18:22,609 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 139.69 -5203 15310 -20513 -20513 -0.00047622 -0.00069528 0.00068575 6.865e+05 2024-05-08 22:18:39,293 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.156111 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:18:45,926 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 139.8 -4946 15322 -20268 -20268 -0.00064766 -0.00087624 0.00076195 6.8667e+05 2024-05-08 22:19:01,307 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.148723 Performance: 65.836 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:19:08,611 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 143.03 -4646.3 15676 -20322 -20322 -0.00038097 -0.0007429 0.00095243 6.868e+05 2024-05-08 22:19:24,444 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.161777 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:19:32,180 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 138.97 -5092.4 15231 -20323 -20323 -0.00080005 -0.00088576 0.00015239 6.8695e+05 2024-05-08 22:19:48,096 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.161120 Performance: 65.840 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:20:13,339 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 139.09 -4918 15245 -20163 -20163 -0.00087624 -0.00060956 0.00068575 6.8719e+05 2024-05-08 22:20:30,327 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.154509 Performance: 65.830 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:20:49,086 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 140.32 -5329.5 15380 -20709 -20709 -0.00049527 -0.00049527 0.0007048 6.8733e+05 2024-05-08 22:21:04,661 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.167855 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:21:11,804 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 140.2 -5050.7 15367 -20417 -20417 -0.00060956 -0.00064766 -0.00022858 6.8751e+05 2024-05-08 22:21:26,788 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.160773 Performance: 65.827 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 22:21:34,404 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 138.37 -5102.9 15165 -20268 -20268 -0.00053336 -0.00022858 0.00049527 6.8773e+05 2024-05-08 22:21:50,315 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.168751 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:21:55,879 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 139.97 -5281.7 15341 -20623 -20623 -0.00041907 -0.00087624 0.00064766 6.879e+05 2024-05-08 22:22:11,366 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.160303 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:22:22,820 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 139.15 -5153.2 15252 -20405 -20405 -0.00047622 -0.00064766 0.00060003 6.8811e+05 2024-05-08 22:22:38,327 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.173293 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:22:46,729 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 142.37 -4695.1 15603 -20299 -20299 -0.00095243 -0.00081433 0.000781 6.8828e+05 2024-05-08 22:23:02,635 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.166259 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:23:09,087 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 140.54 -4900 15404 -20304 -20304 -0.00083814 -0.00030478 0.00015239 6.8843e+05 2024-05-08 22:23:24,530 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.157946 Performance: 65.836 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:23:31,281 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 139.26 -5005.3 15263 -20269 -20269 -0.00095243 -0.00068575 0.00015239 6.8861e+05 2024-05-08 22:23:47,159 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.161421 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:23:53,216 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 139.39 -4948.5 15278 -20226 -20226 -0.00060956 -0.00011429 0.00059051 6.8879e+05 2024-05-08 22:24:08,963 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.169756 Performance: 65.841 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:24:31,616 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 140.35 -4767.9 15383 -20151 -20151 -0.00090481 -0.00080005 0.00062861 6.8898e+05 2024-05-08 22:24:46,817 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.158369 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:25:02,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 138.4 -4938 15169 -20107 -20107 -0.00030478 -0.00026668 0.00023811 6.8916e+05 2024-05-08 22:25:17,652 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.165495 Performance: 65.830 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:25:24,188 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 138.89 -4711.9 15222 -19934 -19934 -0.00068575 -0.00063813 0.00045717 6.8932e+05 2024-05-08 22:25:39,656 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.164586 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:25:46,376 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 139.11 -4820.2 15247 -20067 -20067 -0.00072385 -0.00059051 0.00085719 6.8947e+05 2024-05-08 22:26:01,120 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.150591 Performance: 65.836 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:26:08,957 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 139.37 -4968.2 15275 -20243 -20243 -0.00083814 -0.00053336 0.00038574 6.8965e+05 2024-05-08 22:26:24,475 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.156330 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:26:34,345 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 137.74 -4931.6 15096 -20028 -20028 -0.00097148 -0.00064766 0.0010286 6.8986e+05 2024-05-08 22:26:50,061 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.170567 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:26:57,313 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 141.79 -4776.7 15540 -20317 -20317 -0.00060956 -0.00080005 0.00087624 6.9004e+05 2024-05-08 22:27:12,543 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.164445 Performance: 65.841 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:27:23,546 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 140.54 -4759.2 15404 -20163 -20163 -0.00045717 -0.00030478 0.00041907 6.9018e+05 2024-05-08 22:27:38,480 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.151416 Performance: 65.841 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:27:45,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 140.69 -4549.9 15420 -19970 -19970 -0.00099053 -0.00063813 0.00038097 6.9037e+05 2024-05-08 22:28:01,349 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.147950 Performance: 65.843 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:28:07,318 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 139.22 -5163.5 15259 -20423 -20423 -0.00076195 -0.00097148 0.00076195 6.9054e+05 2024-05-08 22:28:23,931 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.157641 Performance: 65.846 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:28:45,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 139.48 -5233.9 15287 -20521 -20521 -0.00087624 -0.00019049 0.00072385 6.907e+05 2024-05-08 22:29:00,934 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.160583 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:29:14,495 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 138.69 -5378 15201 -20579 -20579 -0.00060956 -0.00062861 0.00049527 6.9092e+05 2024-05-08 22:29:32,427 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.158738 Performance: 65.835 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:29:37,676 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 139.33 -5390.9 15271 -20662 -20662 -0.00072385 -0.00071433 0.00043812 6.9111e+05 2024-05-08 22:29:53,495 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.166455 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:29:58,886 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 140.46 -5072.4 15395 -20467 -20467 -0.00091434 -0.00068575 0.00040002 6.9136e+05 2024-05-08 22:30:14,831 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.160807 Performance: 65.842 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 22:30:22,281 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 137.94 -5224.6 15118 -20343 -20343 -0.00091434 -0.00038097 0.00076195 6.9153e+05 2024-05-08 22:30:38,169 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.161439 Performance: 65.844 ns/day 0.364 hours/ns 3.810 steps/s 2024-05-08 22:30:45,196 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 138.85 -5369.1 15219 -20588 -20588 -0.00041907 -0.00060956 0.00079052 6.9172e+05 2024-05-08 22:31:00,991 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.157740 Performance: 65.846 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:31:08,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 140.81 -4927.2 15433 -20361 -20361 -0.00049527 -0.00091434 0.00036193 6.9187e+05 2024-05-08 22:31:23,961 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.170356 Performance: 65.848 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:31:29,418 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 138.64 -5111.5 15195 -20306 -20306 -0.00067623 -0.00068575 0.00072385 6.9205e+05 2024-05-08 22:31:44,398 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.154902 Performance: 65.852 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:31:54,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 140.33 -5120.7 15381 -20502 -20502 -0.00053336 -0.0007429 0.00083814 6.9224e+05 2024-05-08 22:32:09,527 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.161861 Performance: 65.853 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:32:15,709 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 140.96 -4886 15449 -20335 -20335 -0.00060956 -0.00045717 0.00028573 6.9242e+05 2024-05-08 22:32:31,048 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.169762 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:32:41,261 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 141.91 -4795 15554 -20349 -20349 -0.00092386 -0.00064766 0.00083814 6.9264e+05 2024-05-08 22:32:57,272 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.167822 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:33:18,995 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 138.53 -5207.3 15184 -20391 -20391 -0.00022858 -0.00068575 0.00064766 6.9279e+05 2024-05-08 22:33:34,111 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.157915 Performance: 65.849 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:33:41,132 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 140.05 -4761.7 15350 -20111 -20111 -0.00020954 -0.00049527 0.00076195 6.9303e+05 2024-05-08 22:33:56,200 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.181440 Performance: 65.852 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:34:03,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 140.65 -5171.6 15416 -20587 -20587 -0.00068575 -0.0007048 0.00097148 6.9317e+05 2024-05-08 22:34:19,052 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.159455 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:34:25,941 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 142.03 -4722.1 15567 -20289 -20289 -0.00076195 -0.00057146 0.000781 6.9337e+05 2024-05-08 22:34:41,096 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.147828 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:34:49,907 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 140.73 -4906.1 15424 -20330 -20330 -0.00053336 -0.00060956 0.00040002 6.9355e+05 2024-05-08 22:35:05,160 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.151630 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:35:11,986 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 139.29 -4979.4 15267 -20246 -20246 -0.00054289 -0.00030478 0.00080005 6.9372e+05 2024-05-08 22:35:29,281 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.182819 Performance: 65.859 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:35:35,616 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 139.86 -5090 15329 -20419 -20419 -0.00034288 -0.00083814 0.00049527 6.9388e+05 2024-05-08 22:35:51,297 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.161749 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:35:59,553 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 141.51 -4792.4 15510 -20302 -20302 -0.00087624 -0.00034288 0.00029525 6.9406e+05 2024-05-08 22:36:14,713 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.164791 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:36:21,523 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 141.59 -5057.8 15519 -20577 -20577 -0.00080005 -0.00012382 0.00068575 6.9422e+05 2024-05-08 22:36:37,049 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.168592 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:36:43,692 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 140.06 -5199.1 15351 -20550 -20550 -0.00057146 -0.00049527 0.000881 6.9442e+05 2024-05-08 22:36:58,920 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.157013 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:37:23,593 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 140.07 -5276.8 15352 -20629 -20629 -0.0007429 -0.00045717 0.00064766 6.9456e+05 2024-05-08 22:37:38,924 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.142298 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:37:48,029 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 139.72 -5347.8 15314 -20662 -20662 -0.00068575 -0.00080005 0.00071433 6.9476e+05 2024-05-08 22:38:03,808 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.151602 Performance: 65.861 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:38:12,203 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 140.82 -5356.1 15434 -20790 -20790 -0.00053336 -0.00064289 0.00051431 6.9491e+05 2024-05-08 22:38:28,355 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.152095 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 22:38:36,125 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 139.61 -5625.4 15302 -20927 -20927 -0.00040002 -0.00095243 0.00028573 6.9502e+05 2024-05-08 22:38:51,757 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.157619 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:38:58,811 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 139.56 -5526.1 15296 -20822 -20822 -0.00085719 -0.00021906 0.00062861 6.9527e+05 2024-05-08 22:39:14,139 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.158192 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:39:19,757 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 141.54 -5218.5 15513 -20731 -20731 -0.00053336 -0.00041907 0.00053336 6.9544e+05 2024-05-08 22:39:35,869 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.138752 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:39:43,055 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 141.96 -4900 15559 -20459 -20459 -0.00051431 -0.00030478 0.00045717 6.9565e+05 2024-05-08 22:39:58,998 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.147515 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:40:02,922 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 140.75 -5040.1 15426 -20466 -20466 -0.00053336 -0.00057146 0.00053336 6.9582e+05 2024-05-08 22:40:20,234 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.142725 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:40:26,890 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 139.06 -5231.9 15241 -20473 -20473 -0.0007429 -0.00051431 0.0006667 6.9601e+05 2024-05-08 22:40:42,835 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.153313 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:40:51,974 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 139.93 -5205.6 15336 -20542 -20542 -0.00072385 -0.00072385 0.00068575 6.9623e+05 2024-05-08 22:41:08,538 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.138086 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:41:30,843 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 139.12 -5165.7 15248 -20414 -20414 -0.0006667 -0.00030478 0.00057146 6.9643e+05 2024-05-08 22:41:46,295 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.164065 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:42:02,534 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 140.4 -5062.3 15388 -20450 -20450 -0.00085719 -0.00068575 0.00041907 6.9662e+05 2024-05-08 22:42:18,221 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.141991 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:42:26,213 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 139.21 -5606.9 15257 -20864 -20864 -0.00057146 -0.0007048 0.00077147 6.9675e+05 2024-05-08 22:42:42,689 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.147864 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:42:52,390 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 138.98 -5503.3 15232 -20735 -20735 -0.00038097 -0.00049527 0.00041907 6.9697e+05 2024-05-08 22:43:07,710 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.149203 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:43:14,985 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 139.95 -5262.7 15339 -20601 -20601 -0.00045717 -0.00061908 0.00040955 6.9714e+05 2024-05-08 22:43:31,060 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.163356 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:43:38,077 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 139.92 -5266.7 15335 -20602 -20602 -0.00067623 -0.00076195 0.00045717 6.9728e+05 2024-05-08 22:43:53,686 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.154526 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:43:58,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 138.04 -5677.7 15129 -20807 -20807 -0.00052384 -0.00061908 0.000781 6.9744e+05 2024-05-08 22:44:16,348 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.152904 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:44:23,153 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 139.46 -5291.8 15285 -20577 -20577 -0.00047622 -0.00053336 0.00059051 6.9769e+05 2024-05-08 22:44:38,637 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.152713 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:44:44,579 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 140.62 -5015.1 15412 -20427 -20427 -0.00072385 -0.00026668 0.00068575 6.9788e+05 2024-05-08 22:44:59,901 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.145045 Performance: 65.880 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:45:05,198 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 141.94 -4995.7 15556 -20552 -20552 -0.00028573 -0.00068575 0.00053336 6.9805e+05 2024-05-08 22:45:23,205 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.187708 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:45:51,678 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 140.38 -5141.5 15386 -20527 -20527 -0.00068575 -0.00087624 0.00081909 6.9819e+05 2024-05-08 22:46:06,916 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.155843 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:46:19,724 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 139.86 -5527.3 15329 -20856 -20856 -0.00072385 -0.00095243 0.00089529 6.984e+05 2024-05-08 22:46:34,972 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.158703 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:46:39,651 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 140.44 -4967.6 15393 -20360 -20360 -0.00051431 -0.00057146 0.00055241 6.9856e+05 2024-05-08 22:46:57,470 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.161646 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:47:04,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 139.6 -5119 15301 -20420 -20420 -0.00062861 -0.00091434 0.00083814 6.9878e+05 2024-05-08 22:47:19,815 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.163279 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:47:24,818 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 139.98 -5526.8 15342 -20869 -20869 -0.00045717 -0.00080005 0.0010667 6.9892e+05 2024-05-08 22:47:42,400 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.167222 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:47:49,177 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 141 -5088.3 15454 -20542 -20542 -0.00043812 -0.00062861 0.00054289 6.9914e+05 2024-05-08 22:48:05,756 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.162448 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:48:12,746 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 141.34 -5274.3 15491 -20766 -20766 -0.00038097 -0.00020954 0.0004905 6.9929e+05 2024-05-08 22:48:28,558 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.160711 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:48:35,665 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 139.57 -5332.9 15297 -20630 -20630 0.00019049 -0.0003524 0.00051908 6.9951e+05 2024-05-08 22:48:51,535 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.157128 Performance: 65.883 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:48:59,608 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 139.01 -5002.9 15235 -20238 -20238 -0.00053336 -0.00047622 0.00093339 6.9972e+05 2024-05-08 22:49:14,860 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.157385 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:49:22,064 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 139.18 -5027.6 15254 -20282 -20282 -0.00062861 -0.00032383 0.00089529 6.9986e+05 2024-05-08 22:49:37,477 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.158758 Performance: 65.887 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:50:00,135 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 141.55 -4753.7 15514 -20268 -20268 -0.00072385 -0.00060956 0.00043812 7.0008e+05 2024-05-08 22:50:15,645 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.151622 Performance: 65.880 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:50:32,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 140.26 -4847.2 15373 -20220 -20220 -0.00059051 -0.00051431 0.00029525 7.0024e+05 2024-05-08 22:50:48,157 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.166438 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:50:56,504 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 139.01 -5090.1 15236 -20326 -20326 -0.00063813 -0.00060956 0.00060956 7.0042e+05 2024-05-08 22:51:12,127 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.175155 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:51:19,226 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 136.41 -5524.9 14951 -20476 -20476 -0.00040955 -0.00081909 0.00080005 7.0058e+05 2024-05-08 22:51:36,145 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.189027 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:51:43,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 142.63 -4830.4 15632 -20462 -20462 -0.00045717 -0.00057146 0.00072385 7.0079e+05 2024-05-08 22:51:59,549 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.157160 Performance: 65.880 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:52:07,048 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 140.74 -5012.4 15426 -20438 -20438 -0.00050479 -0.00040955 0.00057146 7.0101e+05 2024-05-08 22:52:23,065 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.157104 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:52:31,031 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 141.15 -5046.6 15470 -20517 -20517 -0.00051431 -0.00064766 0.00067147 7.0125e+05 2024-05-08 22:52:47,132 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.153774 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:52:54,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 138.37 -5460.5 15166 -20626 -20626 -0.00049527 -0.00051431 0.00015239 7.0138e+05 2024-05-08 22:53:10,533 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.146350 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:53:17,113 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 137.52 -5379.7 15072 -20452 -20452 -0.00068575 -0.00072385 0.00080005 7.0159e+05 2024-05-08 22:53:33,040 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.147354 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:53:41,602 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 140.56 -5073.4 15406 -20479 -20479 -0.00057146 -0.00059051 0.00046669 7.018e+05 2024-05-08 22:53:56,459 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.147769 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:54:21,734 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 140.12 -4991.5 15357 -20349 -20349 -0.00032383 -0.00040002 0.00081909 7.0198e+05 2024-05-08 22:54:37,239 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.156337 Performance: 65.880 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:54:48,690 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 141.28 -4996.3 15485 -20481 -20481 -0.00064766 -0.00032383 0.00053336 7.0218e+05 2024-05-08 22:55:04,443 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.162759 Performance: 65.880 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:55:11,098 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 142.23 -5202.4 15588 -20791 -20791 -0.0006667 -0.00045717 0.00080005 7.0231e+05 2024-05-08 22:55:26,880 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.160554 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:55:38,519 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 138.7 -5293.7 15202 -20495 -20495 -0.00034288 -0.0006667 0.00019049 7.0256e+05 2024-05-08 22:55:53,782 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.164105 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:56:00,923 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 138.08 -5361.1 15133 -20494 -20494 -0.00080005 -0.00095243 0.00076195 7.0275e+05 2024-05-08 22:56:16,334 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.154176 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:56:22,501 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 138.81 -5767.8 15214 -20982 -20982 -0.00076195 -0.00085719 0.00053336 7.0291e+05 2024-05-08 22:56:38,525 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.149257 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:56:49,001 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 137.24 -5647.6 15042 -20689 -20689 -0.00047622 -0.00030478 0.00044764 7.0317e+05 2024-05-08 22:57:05,204 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.160901 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:57:12,971 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 141.9 -5044.3 15553 -20597 -20597 -0.00095243 -0.00064766 0.00059051 7.0338e+05 2024-05-08 22:57:29,172 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.156346 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:57:37,444 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 139.1 -5207.4 15246 -20453 -20453 -0.00026668 -0.00043812 0.00091434 7.0355e+05 2024-05-08 22:57:52,763 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.143677 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:58:10,746 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 142.99 -5001.8 15672 -20674 -20674 -0.00048574 -0.00040955 0.00030478 7.0371e+05 2024-05-08 22:58:26,082 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.167713 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:58:36,289 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 140.17 -5471 15363 -20834 -20834 -0.00089529 -0.0007048 0.00085719 7.0382e+05 2024-05-08 22:58:52,409 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.156274 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 22:59:17,529 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 137.99 -5247.1 15123 -20371 -20371 -0.00075242 -0.00091434 0.00083814 7.0402e+05 2024-05-08 22:59:33,175 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.151087 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 22:59:44,694 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 138.94 -5272.1 15227 -20500 -20500 -0.00064766 -0.00051431 0.00038097 7.042e+05 2024-05-08 23:00:00,615 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.155021 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:00:09,490 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 140.54 -4744.7 15403 -20148 -20148 -0.00064766 -0.00041907 0.00083814 7.0437e+05 2024-05-08 23:00:24,989 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.158697 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:00:30,921 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 140.13 -4772.3 15358 -20131 -20131 -0.00095243 -0.00080005 0.00060956 7.0461e+05 2024-05-08 23:00:50,181 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.150946 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:00:57,374 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 142.49 -4589.1 15617 -20206 -20206 -0.00060956 -0.00087624 0.00057146 7.0473e+05 2024-05-08 23:01:12,756 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.153891 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:01:18,946 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 138.44 -5198.4 15173 -20372 -20372 -0.00040955 -0.00057146 0.00091434 7.0491e+05 2024-05-08 23:01:35,207 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.145483 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:01:41,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 138.49 -5079.1 15179 -20258 -20258 -0.00060956 -0.00049527 0.00060956 7.0508e+05 2024-05-08 23:02:01,820 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.154028 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:02:10,148 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 139.88 -4852.6 15331 -20184 -20184 -0.00045717 -0.00049527 0.00060956 7.0528e+05 2024-05-08 23:02:25,957 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.168782 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:02:32,865 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 139.65 -5305.3 15306 -20611 -20611 -0.00038097 -0.00032383 0.00071433 7.0537e+05 2024-05-08 23:02:48,211 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.164642 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:03:14,181 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 140.07 -4882.7 15352 -20235 -20235 -0.0007429 -0.00095243 0.00064766 7.0559e+05 2024-05-08 23:03:30,210 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.141575 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:03:45,998 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 139.57 -5039.7 15297 -20337 -20337 -0.00041907 -0.00068575 0.00062861 7.0572e+05 2024-05-08 23:04:01,543 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.148420 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:04:09,068 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 141.18 -4676.6 15474 -20150 -20150 -0.00083814 -0.00028573 0.00064766 7.0594e+05 2024-05-08 23:04:24,876 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.148014 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:04:33,803 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 138.65 -5228.9 15196 -20425 -20425 -0.00076195 -0.00060956 0.00060003 7.0608e+05 2024-05-08 23:04:49,847 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.142968 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:04:59,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 141.85 -4995.6 15547 -20542 -20542 -0.00034288 -0.00051431 0.00076195 7.0627e+05 2024-05-08 23:05:14,755 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.141431 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:05:21,750 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 140.22 -4923.1 15369 -20292 -20292 -0.00087624 -0.00047622 0.00047622 7.0644e+05 2024-05-08 23:05:37,407 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.143345 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:05:44,396 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 140.67 -4825.4 15418 -20243 -20243 -0.00038097 -0.00075242 0.00065718 7.066e+05 2024-05-08 23:06:00,367 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.138023 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:06:13,867 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 140.48 -4886.1 15397 -20283 -20283 -0.00069528 -0.00050955 0.00047622 7.068e+05 2024-05-08 23:06:29,298 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.156208 Performance: 65.878 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:06:38,249 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 140.37 -5152 15385 -20537 -20537 -0.00055241 -0.00045717 0.00057146 7.0698e+05 2024-05-08 23:06:53,135 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.149407 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:07:01,677 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 139 -5417.2 15234 -20651 -20651 -0.00034288 -0.00048574 0.00044764 7.0716e+05 2024-05-08 23:07:23,026 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.157655 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:07:53,286 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 139.73 -5209.1 15314 -20523 -20523 -0.00057146 -0.00081909 0.00038097 7.0735e+05 2024-05-08 23:08:08,454 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.162220 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:08:22,567 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 138.48 -5487.9 15178 -20666 -20666 -0.00020954 -0.00022858 0.000781 7.0755e+05 2024-05-08 23:08:38,020 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.160142 Performance: 65.863 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:08:44,693 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 140.19 -5125.3 15365 -20491 -20491 -0.00064766 -0.00060956 0.00089529 7.0773e+05 2024-05-08 23:09:00,646 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.154017 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:09:06,892 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 143.37 -4603.2 15714 -20317 -20317 -0.00041907 -0.00045717 0.00059051 7.0792e+05 2024-05-08 23:09:25,121 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.161663 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:09:32,301 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 139.03 -5068.4 15238 -20306 -20306 -0.00072385 -0.00068575 0.00049527 7.0813e+05 2024-05-08 23:09:48,081 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.153274 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:09:55,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 139.51 -5576.6 15290 -20867 -20867 -0.00072385 -0.00035716 0.00068575 7.0827e+05 2024-05-08 23:10:11,217 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.162019 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:10:17,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 142.47 -5371.5 15615 -20986 -20986 -0.00055241 -0.00053336 0.0006667 7.0849e+05 2024-05-08 23:10:32,651 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.155110 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:10:41,459 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 139.57 -5365.3 15297 -20662 -20662 -0.00073337 -0.0007429 0.00055241 7.0874e+05 2024-05-08 23:10:56,875 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.152585 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:11:04,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 139.99 -5143.7 15343 -20487 -20487 -0.00026668 -0.00030478 0.0006667 7.0891e+05 2024-05-08 23:11:19,809 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.153586 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:11:44,025 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 138.46 -5441.1 15175 -20616 -20616 -0.00057146 -0.00047622 0.00038097 7.0915e+05 2024-05-08 23:12:01,383 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.162010 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:12:09,285 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 140.33 -4995.3 15380 -20375 -20375 -0.00071433 -0.00036193 0.0010667 7.0938e+05 2024-05-08 23:12:25,018 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.157709 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:12:31,859 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 138.68 -5082.5 15200 -20282 -20282 -0.00083814 -0.00030478 0.00076195 7.0957e+05 2024-05-08 23:12:47,669 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.155967 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:12:57,537 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 140.85 -5113.2 15437 -20550 -20550 -0.0004286 -0.00060956 0.00062861 7.0974e+05 2024-05-08 23:13:13,242 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.159117 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:13:22,072 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 141.68 -5058 15528 -20586 -20586 -0.00047622 -0.00064766 0.00064766 7.099e+05 2024-05-08 23:13:37,852 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.153539 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:13:51,527 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 137.88 -5476.5 15112 -20588 -20588 -0.00076195 -0.00087624 0.00048574 7.1006e+05 2024-05-08 23:14:07,065 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.156092 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:14:18,677 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 140.94 -4854.1 15447 -20301 -20301 -0.0003524 -0.00043812 0.00045717 7.1024e+05 2024-05-08 23:14:34,079 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.160814 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:14:40,776 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 142.09 -4795.1 15573 -20368 -20368 -0.00060956 -0.00068575 0.00060956 7.1043e+05 2024-05-08 23:14:55,958 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.144175 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:15:01,769 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 139.26 -5060.4 15264 -20324 -20324 -0.00023811 -0.00032383 0.00072385 7.106e+05 2024-05-08 23:15:19,393 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.150430 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:15:32,035 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 140.86 -4630.7 15438 -20069 -20069 -0.000781 -0.00049527 0.00049527 7.108e+05 2024-05-08 23:15:47,365 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.158030 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:16:12,440 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 140.49 -5138 15398 -20536 -20536 -0.00059051 -0.00092386 0.00038097 7.1095e+05 2024-05-08 23:16:27,980 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.154250 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:16:34,654 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 141.24 -4920.7 15480 -20401 -20401 -0.00085719 -0.00068575 0.00054289 7.1113e+05 2024-05-08 23:16:50,750 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.160324 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:16:57,989 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 140.25 -5151.9 15372 -20523 -20523 -0.00083814 -0.00096672 0.000781 7.1132e+05 2024-05-08 23:17:13,613 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.162912 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:17:20,234 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 139.53 -5385.5 15293 -20678 -20678 -0.00089529 -0.00059051 0.00055241 7.1148e+05 2024-05-08 23:17:35,583 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.159946 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:17:53,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 139.67 -5192 15308 -20500 -20500 -0.00062861 -0.00085719 0.00057146 7.1168e+05 2024-05-08 23:18:10,377 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.160566 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:18:16,853 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 141.1 -5159.5 15465 -20624 -20624 -0.00041907 -0.00038097 0.00072385 7.1189e+05 2024-05-08 23:18:32,413 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.158834 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:18:39,630 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 138.93 -5497.2 15227 -20724 -20724 -0.00087624 -0.00045717 0.00055241 7.1205e+05 2024-05-08 23:18:55,145 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.161563 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:19:03,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 137.74 -5730.3 15096 -20826 -20826 -0.0007048 -0.00047622 0.0007048 7.1231e+05 2024-05-08 23:19:19,316 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.142847 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:19:26,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 137.76 -5612 15098 -20710 -20710 -0.00064766 -0.00057146 0.0006667 7.1243e+05 2024-05-08 23:19:43,347 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.148132 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:20:04,917 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 140.01 -5434.7 15346 -20780 -20780 -0.00049527 -0.00053336 0.00058575 7.1268e+05 2024-05-08 23:20:20,725 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.157272 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:20:31,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 139.16 -5498.8 15252 -20751 -20751 -0.00089529 -0.00038574 0.00041907 7.1281e+05 2024-05-08 23:20:47,834 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.155209 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:20:57,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 137.09 -5574 15025 -20599 -20599 -0.00032383 -0.00064766 0.00056194 7.1302e+05 2024-05-08 23:21:13,200 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.151654 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:21:21,273 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 138.94 -5390.7 15228 -20618 -20618 -0.00068575 -0.00034288 0.00091434 7.1323e+05 2024-05-08 23:21:46,009 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.173380 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:21:53,487 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 137.32 -5664.6 15050 -20715 -20715 -0.00045717 -0.00055241 0.00049527 7.1341e+05 2024-05-08 23:22:11,687 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.164572 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:22:19,911 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 142.26 -5110.6 15592 -20703 -20703 -0.00068575 -0.00057146 0.0007048 7.1361e+05 2024-05-08 23:22:35,321 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.168538 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:22:44,267 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 138.6 -5514.6 15191 -20705 -20705 -0.00054289 -0.00057146 0.00068575 7.1374e+05 2024-05-08 23:22:59,871 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.160382 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:23:06,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 139.57 -5156 15297 -20453 -20453 -0.00060956 -0.00034288 0.00049527 7.1388e+05 2024-05-08 23:23:21,988 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.159286 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:23:29,485 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 138.35 -5620.8 15163 -20784 -20784 -0.00059051 -0.00052384 0.00099053 7.1408e+05 2024-05-08 23:23:45,088 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.163713 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:23:55,874 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 140.33 -5384.8 15380 -20765 -20765 -0.00045717 -0.00053336 0.00060003 7.1429e+05 2024-05-08 23:24:19,857 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.148245 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:24:41,487 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 140.53 -5326.1 15402 -20728 -20728 -0.00047622 -0.00072385 0.00087624 7.1447e+05 2024-05-08 23:24:56,940 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.157324 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:25:03,770 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 141.03 -5322.4 15457 -20779 -20779 -0.00088576 -0.00091434 0.00083814 7.1466e+05 2024-05-08 23:25:19,574 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.161395 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:25:26,329 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 140.85 -4997.9 15437 -20435 -20435 -0.00076195 -0.00053336 0.00049527 7.1489e+05 2024-05-08 23:25:41,574 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.154288 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:25:52,162 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 138.96 -5379.2 15230 -20609 -20609 -0.00022858 -0.00060956 0.00064766 7.1503e+05 2024-05-08 23:26:07,406 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.147669 Performance: 65.863 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:26:14,440 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 138.48 -5010 15177 -20187 -20187 -0.00049527 -0.00060956 0.00036193 7.1525e+05 2024-05-08 23:26:30,440 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.152976 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:26:38,001 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 140.14 -4935.8 15360 -20295 -20295 -0.00053336 -0.00038097 0.00079052 7.1539e+05 2024-05-08 23:26:53,572 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.159462 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:27:00,672 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 141.58 -5067.1 15517 -20584 -20584 -0.00049527 -0.00087624 0.0011143 7.1554e+05 2024-05-08 23:27:16,435 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.143351 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:27:27,586 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 138.1 -5212.6 15135 -20348 -20348 -0.00011429 -0.00034288 0.00093339 7.1576e+05 2024-05-08 23:27:43,881 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.158382 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:27:51,097 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 140.07 -4824.2 15352 -20177 -20177 -0.00060956 -0.00076195 0.00091434 7.1597e+05 2024-05-08 23:28:07,314 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.154540 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:28:35,785 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 139.36 -4949.6 15274 -20224 -20224 -0.00011429 -0.00053336 0.00040002 7.1609e+05 2024-05-08 23:28:51,961 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.157549 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:29:06,724 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 139.38 -5193.6 15277 -20470 -20470 -0.00099053 -0.00068575 0.00056194 7.1629e+05 2024-05-08 23:29:22,662 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.153677 Performance: 65.855 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:29:30,630 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 139.48 -5209.7 15287 -20497 -20497 -0.00064766 -0.00060956 0.00049527 7.1647e+05 2024-05-08 23:29:47,791 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.156962 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:29:57,040 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 140.31 -5200 15379 -20579 -20579 -0.00038097 -0.00034288 0.00030478 7.1664e+05 2024-05-08 23:30:12,939 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.143862 Performance: 65.857 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:30:20,980 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 138.52 -5598.3 15182 -20781 -20781 -0.00057146 -0.00052384 0.00036193 7.1683e+05 2024-05-08 23:30:38,280 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.158269 Performance: 65.857 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:30:46,370 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 138.56 -5514.5 15187 -20701 -20701 -0.00025716 -0.00053336 0.00038097 7.1695e+05 2024-05-08 23:31:01,914 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.158580 Performance: 65.859 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:31:09,942 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 140.64 -5119.4 15414 -20534 -20534 -0.00060956 -0.00064766 0.00061432 7.1713e+05 2024-05-08 23:31:25,455 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.156770 Performance: 65.861 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:31:32,732 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 138.48 -5357.1 15178 -20535 -20535 -0.00057146 -0.00059051 0.00049527 7.1734e+05 2024-05-08 23:31:49,641 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.163226 Performance: 65.862 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:31:56,915 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 138.73 -4982.3 15205 -20187 -20187 -0.00080005 -0.00057146 0.00051431 7.1752e+05 2024-05-08 23:32:11,895 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.162471 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:32:23,989 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 138.91 -5108.4 15225 -20333 -20333 -0.00085719 -0.00049527 0.00060956 7.177e+05 2024-05-08 23:32:39,337 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.158971 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:32:57,890 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 139.02 -5168.1 15237 -20405 -20405 -0.00091434 -0.00073337 0.00091434 7.1784e+05 2024-05-08 23:33:21,223 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.147484 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:33:27,876 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 140 -5112.4 15344 -20457 -20457 -0.00077147 -0.0007048 0.00030478 7.1807e+05 2024-05-08 23:33:43,577 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.155597 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:33:51,417 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 140.28 -4800.6 15375 -20175 -20175 -0.00027621 -0.00083814 0.00057146 7.1829e+05 2024-05-08 23:34:06,731 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.160652 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:34:14,055 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 141.15 -4799.5 15470 -20269 -20269 -0.00049527 -0.0006667 0.0010096 7.1842e+05 2024-05-08 23:34:29,942 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.146300 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:34:41,320 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 137.74 -5327 15096 -20423 -20423 -0.00057146 -0.00068575 0.00053336 7.1857e+05 2024-05-08 23:34:57,052 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.157908 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:35:08,611 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 140.43 -4678.9 15391 -20070 -20070 -0.000781 -0.00056194 0.00076195 7.1877e+05 2024-05-08 23:35:24,649 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.156070 Performance: 65.859 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:35:32,126 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 139.21 -4826.5 15258 -20084 -20084 -0.00040002 -0.00069528 0.00026668 7.189e+05 2024-05-08 23:35:49,453 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.176889 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:35:57,144 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 138.26 -5195 15153 -20348 -20348 -0.00022858 -0.00080957 0.00053336 7.1907e+05 2024-05-08 23:36:12,993 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.165120 Performance: 65.861 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 23:36:20,036 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 142.54 -4779.3 15623 -20402 -20402 -0.00030478 -0.00081909 0.00041907 7.1929e+05 2024-05-08 23:36:36,731 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.165229 Performance: 65.863 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:36:43,868 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 142.8 -4774.3 15651 -20426 -20426 -0.00036193 -0.00083814 0.00080005 7.1951e+05 2024-05-08 23:36:59,489 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.167301 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:37:06,411 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 138.77 -5127.9 15210 -20338 -20338 -0.00051431 -0.00057146 0.00076195 7.1972e+05 2024-05-08 23:37:22,196 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.161684 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:37:28,722 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 140.74 -4818 15425 -20243 -20243 -0.00076195 -0.00036193 0.00057146 7.1989e+05 2024-05-08 23:37:44,394 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.174624 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:37:50,182 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 140.07 -5011.9 15352 -20363 -20363 -0.00089529 -0.0011048 0.00030478 7.2006e+05 2024-05-08 23:38:05,472 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.158125 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:38:11,557 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 141.48 -4901.2 15506 -20407 -20407 -0.00022858 -0.00076195 0.00051431 7.2028e+05 2024-05-08 23:38:27,617 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.175526 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:38:31,622 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 138.49 -5192.7 15178 -20371 -20371 -0.00099053 -0.000781 0.00015239 7.2048e+05 2024-05-08 23:38:48,794 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.158840 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:39:12,379 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 140.53 -5039.3 15403 -20442 -20442 -0.00053336 -0.00083814 0.00095243 7.2068e+05 2024-05-08 23:39:27,528 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.155216 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:39:35,414 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 140.69 -4776.1 15420 -20196 -20196 -0.00057146 -0.00068575 0.00068575 7.2088e+05 2024-05-08 23:39:51,043 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.149967 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:39:59,610 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 138.66 -5181.9 15198 -20380 -20380 -0.00059051 -0.00091434 0.00060956 7.2105e+05 2024-05-08 23:40:15,447 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.154457 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:40:24,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 139.03 -4882.1 15237 -20119 -20119 -0.00060956 -0.00022858 0.0007048 7.2126e+05 2024-05-08 23:40:39,611 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.146709 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:40:49,720 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 139.43 -4880.4 15282 -20162 -20162 -0.00083814 -0.00067623 0.00043812 7.2141e+05 2024-05-08 23:41:05,521 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.152235 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:41:12,990 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 139.71 -4911.7 15312 -20224 -20224 -0.00053336 -0.00032383 0.00099053 7.2159e+05 2024-05-08 23:41:29,625 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.159444 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:41:35,631 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 138.62 -5143.1 15193 -20336 -20336 -0.00076195 -0.00034288 0.00034288 7.2174e+05 2024-05-08 23:41:51,564 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.154664 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:41:57,781 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 139.68 -4924.1 15309 -20233 -20233 -0.00046669 -0.00076195 0.00080005 7.2193e+05 2024-05-08 23:42:13,461 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.149551 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:42:19,750 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 140.2 -4789.7 15366 -20155 -20155 -0.00072385 -0.0006667 0.00085719 7.2216e+05 2024-05-08 23:42:37,456 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.145578 Performance: 65.883 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:42:44,968 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 141.76 -4889.2 15538 -20427 -20427 -0.00038097 -0.0010477 0.00079052 7.2231e+05 2024-05-08 23:43:00,306 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.148383 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:43:21,337 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 139.95 -4847.4 15339 -20186 -20186 -0.0007429 -0.00076195 0.00072385 7.2256e+05 2024-05-08 23:43:36,978 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.149035 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:43:47,738 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 140.21 -5288.7 15367 -20656 -20656 -0.00024763 -0.00080005 0.00068575 7.2271e+05 2024-05-08 23:44:03,553 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.166418 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:44:09,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 141.31 -4982.5 15488 -20471 -20471 -0.00049527 -0.00038097 0.00030478 7.2292e+05 2024-05-08 23:44:25,134 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.164535 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:44:31,643 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 140.59 -4905.6 15409 -20315 -20315 -0.00076195 -0.00091434 0.00045717 7.2314e+05 2024-05-08 23:44:47,075 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.149890 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:44:53,485 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 140.92 -4859.8 15445 -20305 -20305 -0.00080005 -0.00041907 0.00087624 7.2336e+05 2024-05-08 23:45:11,366 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.156314 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:45:17,980 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 139.76 -5024.6 15318 -20342 -20342 -0.0006667 -0.00030478 0.00069528 7.2351e+05 2024-05-08 23:45:33,626 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.155185 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:45:41,416 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 138.94 -5001.8 15228 -20230 -20230 -0.00045717 -0.0007429 0.00030478 7.2372e+05 2024-05-08 23:45:57,435 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.154429 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:46:02,171 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 140.17 -4934.3 15362 -20297 -20297 -0.00036669 -0.00055241 0.00087624 7.2388e+05 2024-05-08 23:46:19,737 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.163012 Performance: 65.892 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:46:25,978 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 139.54 -4921 15293 -20214 -20214 -0.00038097 -0.00045717 0.00083814 7.241e+05 2024-05-08 23:46:42,399 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.147863 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:46:50,192 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 140.1 -4885.7 15355 -20240 -20240 -0.00079052 -0.00057146 0.00040002 7.2427e+05 2024-05-08 23:47:05,967 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.149661 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:47:33,205 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 141.17 -5219.2 15472 -20691 -20691 -0.00045717 -0.00049527 0.00089529 7.2441e+05 2024-05-08 23:47:49,166 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.157034 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:48:01,583 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 140.97 -4748.7 15451 -20200 -20200 -0.00076195 -0.00049527 0.0007429 7.2462e+05 2024-05-08 23:48:17,493 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.151734 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:48:24,708 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 140.22 -5178.7 15369 -20547 -20547 -0.00064766 -0.00087624 0.00045717 7.2476e+05 2024-05-08 23:48:40,513 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.144973 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:48:47,895 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 141.9 -5345.3 15553 -20898 -20898 -0.00071433 -0.00087624 0.00044764 7.2488e+05 2024-05-08 23:49:04,296 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.149008 Performance: 65.887 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:49:11,862 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 140.85 -5342 15437 -20779 -20779 -0.00049527 -0.00082862 0.00091434 7.2505e+05 2024-05-08 23:49:27,906 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.146374 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:49:35,457 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 142.63 -4966.7 15633 -20599 -20599 -0.00064766 -0.00099053 0.00051431 7.2524e+05 2024-05-08 23:49:51,428 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.154592 Performance: 65.891 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:50:06,998 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 139.7 -5443 15311 -20754 -20754 -0.00057146 -0.00080005 0.00049527 7.2545e+05 2024-05-08 23:50:22,779 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.158164 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:50:41,172 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 139.03 -5508.2 15238 -20747 -20747 -0.00080005 -0.0007429 0.00030478 7.2564e+05 2024-05-08 23:50:57,301 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.155386 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:51:08,851 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 141.21 -4994.8 15477 -20472 -20472 -0.00072385 -0.00030478 0.00080957 7.2586e+05 2024-05-08 23:51:26,435 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.155377 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:51:52,563 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 139.11 -5175.9 15247 -20423 -20423 -0.0003905 -0.0007048 0.00072385 7.2609e+05 2024-05-08 23:52:08,502 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.154078 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:52:18,120 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 139.08 -5417 15243 -20660 -20660 -0.00057146 -0.00083814 0.00057146 7.262e+05 2024-05-08 23:52:33,881 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.146238 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:52:42,614 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 140.33 -5186.4 15381 -20567 -20567 -0.00060956 -0.00083814 0.00049527 7.2641e+05 2024-05-08 23:52:58,824 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.156132 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:53:05,434 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 142.3 -4751.3 15596 -20347 -20347 -0.00036193 -0.00084767 0.00037145 7.266e+05 2024-05-08 23:53:21,460 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.156971 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:53:28,756 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 138.98 -5179.9 15232 -20412 -20412 -0.00055241 -0.0007429 0.00049527 7.268e+05 2024-05-08 23:53:44,501 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.164371 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:53:51,574 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 141.08 -4931.6 15462 -20394 -20394 -0.00089529 -0.00059051 0.00041907 7.2698e+05 2024-05-08 23:54:07,131 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.159522 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:54:14,490 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 140.17 -5036.4 15362 -20399 -20399 -0.00064766 -0.0010001 0.0007429 7.2717e+05 2024-05-08 23:54:30,151 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.153604 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:54:36,284 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 140.87 -5100.2 15439 -20539 -20539 -0.00096196 -0.0007429 0.00013334 7.2734e+05 2024-05-08 23:54:51,941 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.149483 Performance: 65.883 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:54:58,519 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 139.02 -5164.4 15236 -20401 -20401 -0.00049527 -0.00081909 0.00040955 7.2752e+05 2024-05-08 23:55:14,203 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.159906 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:55:20,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 139.65 -5103.1 15306 -20409 -20409 -0.00051431 -0.00041907 0.00013334 7.2771e+05 2024-05-08 23:55:35,911 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.155240 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:55:58,689 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 142.87 -4919.7 15659 -20579 -20579 -0.00051431 -0.00068575 0.00085719 7.2784e+05 2024-05-08 23:56:23,691 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.155845 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:56:30,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 139.25 -5038.9 15262 -20301 -20301 -0.00080005 -0.00051431 0.00049527 7.2801e+05 2024-05-08 23:56:46,498 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.158212 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:56:53,859 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 140.75 -5161.5 15427 -20588 -20588 -0.00024763 -0.00085719 0.000781 7.2817e+05 2024-05-08 23:57:09,343 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.156421 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 23:57:17,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 140.28 -5264 15375 -20639 -20639 -0.00049527 -0.00049527 0.00080005 7.2839e+05 2024-05-08 23:57:32,827 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.161392 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:57:37,800 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 142.77 -4612.7 15648 -20260 -20260 -0.00060956 -0.00072385 0.00053336 7.2854e+05 2024-05-08 23:57:55,299 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.160568 Performance: 65.883 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:58:00,742 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 138.79 -4929.8 15212 -20142 -20142 -0.00057146 -0.00026668 0.00079052 7.2872e+05 2024-05-08 23:58:16,312 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.158981 Performance: 65.887 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:58:23,705 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 140.29 -4794.3 15376 -20170 -20170 -0.00060956 -0.00085719 0.00049527 7.2891e+05 2024-05-08 23:58:39,341 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.171327 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:58:43,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 138.36 -4887.4 15164 -20051 -20051 -0.00091434 -0.00068575 0.00022858 7.2907e+05 2024-05-08 23:59:00,711 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.155105 Performance: 65.892 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:59:07,815 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 139.61 -4639.9 15302 -19942 -19942 -0.00095243 -0.00060956 0.00080957 7.2922e+05 2024-05-08 23:59:23,725 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.159856 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 23:59:29,624 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 139.34 -4934.5 15272 -20207 -20207 -0.00087624 -0.00053336 0.00072385 7.2933e+05 2024-05-08 23:59:45,718 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.152564 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:00:01,585 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 141.15 -4626.1 15470 -20096 -20096 -0.00084767 -0.00030478 0.00050479 7.2951e+05 2024-05-09 00:00:21,981 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.142604 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:00:35,323 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 139.27 -4956.7 15264 -20221 -20221 -0.00060956 -0.00043812 0.00058099 7.2968e+05 2024-05-09 00:00:51,272 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.165606 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:00:58,006 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 140.35 -4722.5 15383 -20105 -20105 -0.00093339 -0.0006667 0.00060956 7.2984e+05 2024-05-09 00:01:13,941 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.163120 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:01:19,381 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 139.34 -4689.7 15272 -19962 -19962 -0.00068575 -0.0007429 0.00059051 7.3004e+05 2024-05-09 00:01:36,353 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.157710 Performance: 65.893 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:01:53,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 138.9 -4624.1 15223 -19847 -19847 -0.00055241 -0.000781 0.00076195 7.3023e+05 2024-05-09 00:02:09,621 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.140100 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:02:16,510 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 141.25 -4631.2 15481 -20112 -20112 -0.00087624 -0.0007048 0.00041907 7.3037e+05 2024-05-09 00:02:32,401 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.153074 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:02:37,303 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 140.62 -4605.1 15412 -20017 -20017 -0.00051431 -0.00068575 0.00048574 7.3054e+05 2024-05-09 00:02:54,686 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.153716 Performance: 65.893 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:03:01,271 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 139.33 -4818.9 15271 -20090 -20090 -0.00024763 -0.00076195 0.00045717 7.307e+05 2024-05-09 00:03:16,618 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.158271 Performance: 65.895 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:03:21,914 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 140.9 -4569.7 15443 -20012 -20012 -0.00053336 -0.00064766 0.00063813 7.3092e+05 2024-05-09 00:03:37,712 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.149940 Performance: 65.899 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:03:43,529 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 140.27 -4538.3 15374 -19913 -19913 -0.00080005 -0.00062861 0.0007429 7.3112e+05 2024-05-09 00:03:59,864 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.153038 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:04:22,582 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 140.3 -4680.6 15377 -20057 -20057 -0.00068575 -0.00068575 0.00089529 7.313e+05 2024-05-09 00:04:38,385 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.157235 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:04:44,018 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 141.85 -4347 15547 -19894 -19894 -0.00032383 -0.00076195 0.00032383 7.3149e+05 2024-05-09 00:05:01,892 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.165468 Performance: 65.895 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:05:10,913 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 141.88 -4504.6 15550 -20054 -20054 -0.00060956 -0.00041907 0.00027621 7.3163e+05 2024-05-09 00:05:27,681 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.145664 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:05:33,188 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 139.88 -4732.7 15331 -20063 -20063 -0.00094291 -0.00068575 0.00047622 7.3179e+05 2024-05-09 00:05:49,510 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.153948 Performance: 65.898 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:05:54,986 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 140.1 -4615.6 15355 -19971 -19971 -0.00057146 -0.00067623 0.00089529 7.3195e+05 2024-05-09 00:06:11,996 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.150763 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:06:20,173 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 138.19 -4881.1 15146 -20027 -20027 -0.00030478 -0.00080005 0.00030478 7.3214e+05 2024-05-09 00:06:36,744 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.143627 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:06:45,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 139.65 -4931.2 15306 -20237 -20237 -0.00041907 -0.00056194 0.00049527 7.3228e+05 2024-05-09 00:07:04,960 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.141651 Performance: 65.900 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:07:10,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 139.98 -4916.3 15342 -20259 -20259 -0.00091434 -0.00087624 0.00083814 7.3246e+05 2024-05-09 00:07:25,745 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.150505 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:07:31,735 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 141.1 -4656.3 15464 -20121 -20121 -0.00045717 -0.00076195 0.00032383 7.3264e+05 2024-05-09 00:07:47,552 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.136537 Performance: 65.906 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:07:52,742 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 140.44 -4914 15392 -20306 -20306 -0.00060956 -0.00094767 0.00040002 7.3278e+05 2024-05-09 00:08:11,328 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.141268 Performance: 65.908 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:08:37,091 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 138.99 -4921.3 15234 -20155 -20155 -0.00083814 -0.00081909 0.00032383 7.3301e+05 2024-05-09 00:08:52,396 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.161903 Performance: 65.899 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:08:58,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 141.8 -4465.4 15541 -20007 -20007 -0.00024763 -0.00060956 0.00038097 7.3316e+05 2024-05-09 00:09:14,263 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.160963 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:09:21,914 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 141.53 -4867.2 15511 -20379 -20379 -0.00034288 -0.00029525 0.00091434 7.3332e+05 2024-05-09 00:09:37,919 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.161037 Performance: 65.903 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:09:44,315 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 139.4 -4821.2 15278 -20100 -20100 -0.00083814 -0.0004905 0.00091434 7.3355e+05 2024-05-09 00:10:00,326 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.166058 Performance: 65.905 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:10:06,616 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 140.39 -4827.3 15387 -20214 -20214 -0.00063813 -0.00030478 0.0007048 7.3367e+05 2024-05-09 00:10:22,310 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.173396 Performance: 65.908 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:10:28,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 139.81 -4854 15323 -20177 -20177 -0.00072385 -0.00041907 0.00047622 7.3389e+05 2024-05-09 00:10:44,128 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.165170 Performance: 65.910 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:10:54,538 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 140.78 -5017.9 15430 -20448 -20448 -0.00056194 -0.00083814 0.00075242 7.3399e+05 2024-05-09 00:11:10,067 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.162429 Performance: 65.911 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:11:19,072 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 140.77 -5017.1 15428 -20445 -20445 -0.00093339 -0.00060956 0.00072385 7.3423e+05 2024-05-09 00:11:46,431 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.170918 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:11:55,294 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 139.13 -5057.8 15249 -20307 -20307 -0.00046669 -0.00041907 0.00049527 7.3443e+05 2024-05-09 00:12:10,606 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.159757 Performance: 65.906 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:12:35,215 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 138.56 -5152.5 15186 -20338 -20338 -0.00060956 -0.00038097 0.00033335 7.3459e+05 2024-05-09 00:12:50,905 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.156428 Performance: 65.897 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:13:06,867 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 138.57 -5446.3 15187 -20633 -20633 -0.00041907 -0.00057146 0.00055241 7.3478e+05 2024-05-09 00:13:22,561 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.156281 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:13:28,814 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 141.93 -4725.4 15555 -20281 -20281 -0.00030478 -0.00057146 0.00064766 7.35e+05 2024-05-09 00:13:44,827 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.159038 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-09 00:13:50,631 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 140.47 -4985.4 15395 -20381 -20381 -0.00051431 -0.00060956 0.00040002 7.3513e+05 2024-05-09 00:14:06,738 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.150071 Performance: 65.899 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:14:13,116 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 140.47 -5054.7 15396 -20451 -20451 -0.000781 -0.00049527 0.00051431 7.3532e+05 2024-05-09 00:14:29,179 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.156660 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:14:34,675 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 140.04 -4982.1 15348 -20330 -20330 -0.00062861 -0.00060956 0.00036193 7.3548e+05 2024-05-09 00:14:50,248 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.164516 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:14:56,158 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 140.57 -4801.2 15407 -20208 -20208 -0.00064766 -0.00083814 0.0007429 7.3569e+05 2024-05-09 00:15:11,977 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.164086 Performance: 65.907 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:15:18,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 140.84 -4652.2 15436 -20089 -20089 -0.00049527 -0.00060956 0.00062861 7.359e+05 2024-05-09 00:15:34,366 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.163620 Performance: 65.909 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:15:40,362 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 141.37 -4393.3 15494 -19887 -19887 -0.00050479 -0.00072385 0.00038097 7.361e+05 2024-05-09 00:15:56,005 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.167102 Performance: 65.912 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:16:02,259 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 139.43 -5015.2 15281 -20297 -20297 -0.0010477 -0.00087624 0.00030478 7.3622e+05 2024-05-09 00:16:18,499 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.163237 Performance: 65.914 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:16:27,586 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 138.52 -5387.1 15182 -20569 -20569 -0.00053336 -0.00047622 0.00037145 7.3639e+05 2024-05-09 00:16:43,166 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.163400 Performance: 65.915 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:16:49,395 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 138.23 -5384.2 15150 -20534 -20534 -0.00087624 -0.00045717 0.00080005 7.366e+05 2024-05-09 00:17:05,291 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.159575 Performance: 65.918 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:17:11,056 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 141.4 -4922.6 15498 -20421 -20421 -0.00034288 -0.00083814 0.00022858 7.3678e+05 2024-05-09 00:17:26,666 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.157228 Performance: 65.921 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:17:32,064 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 142.28 -4892.1 15595 -20487 -20487 -0.00055241 -0.00087624 0.00064766 7.3699e+05 2024-05-09 00:17:48,767 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.163873 Performance: 65.923 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:17:55,151 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 142.39 -4979 15607 -20586 -20586 -0.00053336 -0.00053336 0.00030478 7.3715e+05 2024-05-09 00:18:11,146 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.156966 Performance: 65.926 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:18:37,813 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 139.85 -4981.5 15328 -20309 -20309 -0.00053336 -0.00062861 0.00046669 7.3736e+05 2024-05-09 00:19:01,274 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.156388 Performance: 65.911 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:19:07,297 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 140.36 -4951.4 15383 -20335 -20335 -0.00040002 -0.00072385 0.00038097 7.3753e+05 2024-05-09 00:19:23,178 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.156316 Performance: 65.914 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:19:30,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 142.53 -4679.8 15622 -20302 -20302 -0.00057146 -0.00063813 0.00053336 7.3772e+05 2024-05-09 00:19:46,744 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.157427 Performance: 65.915 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:19:52,940 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 138.72 -5231.6 15204 -20436 -20436 -0.00072385 -0.00053336 0.00053336 7.3792e+05 2024-05-09 00:20:08,753 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.165231 Performance: 65.918 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:20:17,129 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 141.1 -4700.1 15465 -20165 -20165 -0.00093339 -0.00074766 0.00041907 7.3809e+05 2024-05-09 00:20:33,335 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.163897 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:20:38,766 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 138.99 -4859.4 15233 -20092 -20092 -0.00076195 -0.00080005 0.00041907 7.3833e+05 2024-05-09 00:20:54,590 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.160894 Performance: 65.922 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:21:07,403 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 137.4 -5185.5 15059 -20244 -20244 -0.00083814 -0.00064766 0.0003524 7.3853e+05 2024-05-09 00:21:26,739 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.156173 Performance: 65.918 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:21:36,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 139.81 -4905 15323 -20228 -20228 -0.00059051 -0.00053336 0.00037621 7.3874e+05 2024-05-09 00:21:51,849 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.158247 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:21:58,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 141.46 -4883.8 15504 -20388 -20388 -0.00080005 -0.00087624 0.0007048 7.3889e+05 2024-05-09 00:22:13,815 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.156315 Performance: 65.922 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:22:25,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 139.46 -4811.2 15284 -20096 -20096 -0.00055241 -0.00083814 0.00040002 7.3911e+05 2024-05-09 00:22:40,872 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.149563 Performance: 65.921 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:23:04,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 140.02 -4580.3 15346 -19927 -19927 -0.00080005 -0.00080005 0.00060956 7.393e+05 2024-05-09 00:23:20,370 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.156315 Performance: 65.913 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:23:27,425 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 138.96 -4932.1 15230 -20162 -20162 -0.00072385 -0.00053336 0.00064766 7.3943e+05 2024-05-09 00:23:45,093 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.158659 Performance: 65.914 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-09 00:23:51,402 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 139.59 -4613 15300 -19913 -19913 -0.00080005 -0.00053336 0.00061908 7.3965e+05 2024-05-09 00:24:06,959 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.153903 Performance: 65.917 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:24:13,227 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 140.54 -4553.1 15404 -19957 -19957 -0.00083814 -0.00085719 0.00027621 7.3984e+05 2024-05-09 00:24:28,921 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.159546 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:24:34,450 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 139.94 -5012.1 15338 -20350 -20350 -0.00043812 -0.00083814 0.0006667 7.3996e+05 2024-05-09 00:24:50,557 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.158745 Performance: 65.922 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:24:55,545 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 139.18 -5011.5 15254 -20266 -20266 -0.00030478 -0.00087624 0.00047622 7.4012e+05 2024-05-09 00:25:13,214 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.152981 Performance: 65.924 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:25:20,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 139.92 -5063.7 15336 -20399 -20399 -0.00071433 -0.00060956 0.00094291 7.4032e+05 2024-05-09 00:25:36,290 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.146814 Performance: 65.926 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:25:43,334 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 139.54 -4874.2 15294 -20168 -20168 -0.00060956 -0.00060956 0.00085719 7.4047e+05 2024-05-09 00:26:00,051 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.143042 Performance: 65.927 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:26:08,406 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 137.53 -5169.6 15074 -20243 -20243 -0.00083814 -0.00040955 0.00053336 7.4066e+05 2024-05-09 00:26:25,459 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.151037 Performance: 65.928 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:26:32,516 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 140.05 -5004.3 15349 -20354 -20354 -0.00091434 -0.00037145 0.0006667 7.4083e+05 2024-05-09 00:26:48,231 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.153765 Performance: 65.930 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:27:10,272 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 140.3 -5249.7 15377 -20626 -20626 -0.00036193 -0.00068099 0.00051431 7.4099e+05 2024-05-09 00:27:26,425 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.151470 Performance: 65.923 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:27:33,326 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 141.34 -5071.2 15491 -20562 -20562 -0.00076195 -0.00089529 0.00068575 7.4117e+05 2024-05-09 00:27:49,355 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.161254 Performance: 65.925 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:27:55,624 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 137.91 -5545.6 15115 -20661 -20661 -0.00076195 -0.00041907 0.00062861 7.4136e+05 2024-05-09 00:28:11,550 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.156537 Performance: 65.927 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:28:17,718 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 139.98 -4976.9 15342 -20319 -20319 -0.00095243 -0.0007429 0.00091434 7.4161e+05 2024-05-09 00:28:33,808 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.157865 Performance: 65.930 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:28:40,369 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 138.5 -5424.6 15180 -20605 -20605 -0.00071433 -0.00053336 0.00053336 7.4174e+05 2024-05-09 00:28:56,515 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.155013 Performance: 65.932 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:29:03,587 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 137.14 -5462.7 15030 -20493 -20493 -0.00049527 -0.00053336 0.00057146 7.4191e+05 2024-05-09 00:29:19,535 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.155067 Performance: 65.934 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:29:26,084 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 140.03 -5152.8 15348 -20500 -20500 -0.00077147 -0.00064766 0.00062861 7.4206e+05 2024-05-09 00:29:42,229 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.155180 Performance: 65.936 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:29:48,573 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 140.35 -4911.2 15382 -20293 -20293 -0.00057146 -0.00068575 0.00032383 7.4225e+05 2024-05-09 00:30:04,291 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.149299 Performance: 65.938 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:30:11,932 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 138.6 -5165.6 15191 -20356 -20356 -0.00017144 -0.00083814 0.00051431 7.4245e+05 2024-05-09 00:30:28,275 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.149153 Performance: 65.940 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:30:36,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 140.27 -4877 15374 -20251 -20251 -0.00034288 -0.00022858 0.00057146 7.4267e+05 2024-05-09 00:30:54,595 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.151650 Performance: 65.940 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:31:17,654 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 138.83 -5224 15215 -20439 -20439 -0.00083814 -0.00083814 0.00083814 7.4281e+05 2024-05-09 00:31:36,643 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.159494 Performance: 65.930 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:31:43,713 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 138.83 -4945.7 15215 -20161 -20161 -0.00049527 -0.00057146 0.00049527 7.4305e+05 2024-05-09 00:32:00,057 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.160587 Performance: 65.932 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-09 00:32:06,079 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 139.8 -5420.9 15322 -20743 -20743 -0.00072385 -0.00041907 0.00020954 7.4318e+05 2024-05-09 00:32:22,561 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.165315 Performance: 65.934 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:32:29,008 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 140 -5259.2 15344 -20603 -20603 -0.00030478 -0.00059527 0.00069528 7.4339e+05 2024-05-09 00:32:44,695 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.164118 Performance: 65.936 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:32:52,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 138.89 -4851 15223 -20074 -20074 -0.00045717 -0.00030478 0.00049527 7.4356e+05 2024-05-09 00:33:07,937 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.150742 Performance: 65.938 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:33:14,676 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 141.09 -4714.4 15464 -20178 -20178 -0.00083814 -0.00085719 0.00060956 7.4377e+05 2024-05-09 00:33:30,526 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.160460 Performance: 65.940 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:33:38,641 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 141.69 -4625.1 15529 -20154 -20154 -0.00064766 -0.00068575 0.0007048 7.4392e+05 2024-05-09 00:33:54,410 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.168258 Performance: 65.942 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:34:00,937 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 140.04 -4807.8 15349 -20157 -20157 -0.00043812 -0.00091434 0.00059051 7.4411e+05 2024-05-09 00:34:16,283 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.164263 Performance: 65.944 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:34:24,824 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 139.89 -4724.3 15332 -20056 -20056 -0.00051431 -0.00049527 0.00036193 7.4427e+05 2024-05-09 00:34:39,895 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.158974 Performance: 65.946 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:34:57,558 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 138.62 -5071.7 15193 -20265 -20265 -0.00043812 -0.00091434 0.00059051 7.4439e+05 2024-05-09 00:35:13,174 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.144595 Performance: 65.942 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:35:37,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 139.75 -5179.3 15317 -20496 -20496 -0.00057146 -0.00034288 0.00045717 7.4458e+05 2024-05-09 00:35:53,540 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.153491 Performance: 65.933 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:36:00,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 141.12 -5237.1 15467 -20704 -20704 -0.00061908 -0.00038097 0.00064766 7.4478e+05 2024-05-09 00:36:15,804 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.157478 Performance: 65.935 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:36:21,625 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 140.58 -4895.7 15407 -20303 -20303 -0.00041907 -0.00059051 0.00049527 7.4496e+05 2024-05-09 00:36:37,267 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.159357 Performance: 65.938 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:36:43,667 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 139.41 -5171.2 15279 -20451 -20451 -0.00057146 -0.00060956 0.00053336 7.4513e+05 2024-05-09 00:36:59,305 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.155383 Performance: 65.941 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:37:04,923 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 141.71 -4836.5 15532 -20368 -20368 -0.00057146 -0.00062861 9.5243e-06 7.4533e+05 2024-05-09 00:37:20,158 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.157105 Performance: 65.944 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:37:25,940 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 140.08 -5130.4 15353 -20484 -20484 -0.00053336 -0.00055241 0.00012382 7.455e+05 2024-05-09 00:37:41,486 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.155930 Performance: 65.947 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:37:47,464 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 139.19 -5045 15255 -20300 -20300 -0.0007429 -0.00072385 0.00020954 7.4565e+05 2024-05-09 00:38:03,250 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.164775 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:38:09,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 141.87 -4649.3 15550 -20199 -20199 -0.00053336 -0.00068575 0.00040002 7.4589e+05 2024-05-09 00:38:25,276 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.161103 Performance: 65.952 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:38:31,327 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 141.52 -4647.6 15511 -20158 -20158 -0.00083814 -0.00083814 0.00036193 7.4609e+05 2024-05-09 00:38:47,171 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.166070 Performance: 65.955 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:38:52,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 138.72 -4960.4 15204 -20164 -20164 -0.00044764 -0.00062861 0.00080005 7.4628e+05 2024-05-09 00:39:07,408 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.155673 Performance: 65.958 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:39:29,918 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 139.74 -4956.8 15316 -20273 -20273 -0.00087624 -0.0003524 0.00097148 7.4643e+05 2024-05-09 00:39:45,412 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.160125 Performance: 65.951 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:40:04,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 140.73 -4950.4 15424 -20375 -20375 -0.00089529 -0.00043812 0.00022858 7.4659e+05 2024-05-09 00:40:19,486 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.148958 Performance: 65.947 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:40:25,345 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 141.21 -4682.8 15476 -20159 -20159 -0.00079052 -0.00081909 0.00036193 7.4681e+05 2024-05-09 00:40:40,980 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.157927 Performance: 65.949 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:40:45,009 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 138.79 -5228.9 15212 -20440 -20440 -0.00053336 -0.0007048 0.00077147 7.4697e+05 2024-05-09 00:41:02,766 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.146954 Performance: 65.952 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:41:10,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 139.39 -5022.7 15277 -20300 -20300 -0.00095243 -0.00072385 0.00073337 7.4715e+05 2024-05-09 00:41:26,456 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.147651 Performance: 65.954 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:41:41,262 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 139.5 -4751.8 15289 -20041 -20041 -0.00087624 -0.00060956 0.00029525 7.4737e+05 2024-05-09 00:41:56,745 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.150099 Performance: 65.951 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:42:05,409 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 140.3 -4775.4 15378 -20153 -20153 -0.00076195 -0.00015239 0.0003905 7.4752e+05 2024-05-09 00:42:21,551 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.161598 Performance: 65.952 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:42:39,619 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 140.03 -4807 15347 -20154 -20154 -0.00053336 -0.00065718 0.00020954 7.477e+05 2024-05-09 00:42:55,756 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.165795 Performance: 65.947 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:43:02,296 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 139.35 -4606.9 15273 -19880 -19880 -0.00057146 -0.00080005 0.00062861 7.4787e+05 2024-05-09 00:43:17,819 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.159343 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:43:33,388 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 143.19 -4506.1 15694 -20200 -20200 -0.0010286 -0.00011429 0.00014287 7.48e+05 2024-05-09 00:43:49,013 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.153243 Performance: 65.947 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:44:08,434 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 140.51 -4897.4 15400 -20297 -20297 -0.00057146 -0.0007429 0.0003143 7.4815e+05 2024-05-09 00:44:24,319 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.160473 Performance: 65.941 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:44:30,542 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 139.98 -5072.2 15342 -20414 -20414 -0.00057146 -0.00034288 0.0006667 7.4833e+05 2024-05-09 00:44:47,806 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.162823 Performance: 65.943 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:44:53,343 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 139.83 -5129.2 15326 -20455 -20455 -0.00048574 -0.00068575 0.00068575 7.4851e+05 2024-05-09 00:45:09,028 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.152421 Performance: 65.946 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:45:16,523 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 138.26 -5327.5 15153 -20481 -20481 -0.0007048 -0.00076195 -5.7146e-05 7.487e+05 2024-05-09 00:45:32,026 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.168486 Performance: 65.948 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-09 00:45:39,595 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 139.53 -5124.4 15293 -20417 -20417 -0.00053336 -0.0006667 0.00020001 7.4888e+05 2024-05-09 00:45:54,686 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.157782 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:46:02,486 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 138.96 -5285.7 15231 -20516 -20516 -0.00026668 -0.00083814 0.00030478 7.4907e+05 2024-05-09 00:46:18,456 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.168848 Performance: 65.951 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:46:23,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 141.61 -4940.4 15520 -20461 -20461 -0.00083814 -0.00060003 0.00028573 7.4931e+05 2024-05-09 00:46:39,383 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.154078 Performance: 65.954 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:46:44,750 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 140.9 -5172.3 15443 -20615 -20615 -0.00060956 -0.00054289 -0.00030478 7.4942e+05 2024-05-09 00:47:00,648 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.159792 Performance: 65.957 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:47:09,277 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 140.94 -4998.8 15448 -20446 -20446 -0.00064766 -0.00047622 -0.00030478 7.4962e+05 2024-05-09 00:47:24,975 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.165791 Performance: 65.959 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:47:30,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 141.19 -4846.4 15475 -20321 -20321 -0.00060956 -0.00041907 0.00040002 7.4984e+05 2024-05-09 00:47:45,778 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.155336 Performance: 65.962 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:48:01,546 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 139.37 -4872.3 15275 -20148 -20148 -0.00049527 -0.00060956 -0.00036193 7.5005e+05 2024-05-09 00:48:22,241 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.151321 Performance: 65.956 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:48:29,008 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 137.75 -5295.3 15098 -20393 -20393 -0.00041907 -0.0007429 -0.00011429 7.5022e+05 2024-05-09 00:48:44,893 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.153788 Performance: 65.958 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:48:51,831 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 139.73 -4966.2 15314 -20280 -20280 -0.00040002 -0.00053336 9.5243e-05 7.5044e+05 2024-05-09 00:49:07,538 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.158860 Performance: 65.960 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:49:18,514 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 140.26 -5155.4 15373 -20529 -20529 -0.00099053 -0.00087624 0.00030478 7.5051e+05 2024-05-09 00:49:33,959 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.155714 Performance: 65.960 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:49:45,783 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 138.92 -5238.9 15225 -20464 -20464 -0.00079052 -0.00060956 0.00045717 7.5068e+05 2024-05-09 00:50:01,988 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.173536 Performance: 65.959 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:50:16,454 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 139.3 -5242.7 15268 -20510 -20510 -0.00064289 -0.00089053 -5.7146e-05 7.5088e+05 2024-05-09 00:50:32,030 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.166500 Performance: 65.956 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:50:40,031 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 139.35 -5121.8 15273 -20394 -20394 -0.00076195 -0.00030478 0.00013334 7.5109e+05 2024-05-09 00:50:55,910 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.167362 Performance: 65.958 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:51:01,774 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 140.67 -5012.3 15418 -20430 -20430 -0.0006667 -0.00076195 7.6195e-05 7.5131e+05 2024-05-09 00:51:17,345 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.153978 Performance: 65.961 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:51:23,024 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 142.26 -5068.3 15592 -20660 -20660 -0.00083814 -0.00065718 0.00072385 7.5146e+05 2024-05-09 00:51:38,767 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.154889 Performance: 65.963 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:51:44,202 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 138.68 -5080.7 15199 -20280 -20280 -0.00091434 -0.00055241 -0.00045717 7.5168e+05 2024-05-09 00:52:02,056 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.152898 Performance: 65.965 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:52:25,162 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 141.4 -5035.1 15497 -20533 -20533 -0.00030478 -0.00068575 0.00041907 7.5185e+05 2024-05-09 00:52:42,673 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.158604 Performance: 65.957 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:52:52,283 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 139.6 -4957.1 15301 -20258 -20258 -0.00057146 -0.00072385 0.00026668 7.521e+05 2024-05-09 00:53:08,391 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.149806 Performance: 65.957 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:53:14,688 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 141.47 -4846.3 15505 -20351 -20351 -0.00049527 -0.00064766 0.00062861 7.5224e+05 2024-05-09 00:53:31,128 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.156182 Performance: 65.959 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:53:37,891 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 137.27 -5436.4 15045 -20482 -20482 -0.00068575 -0.00060956 0.00032859 7.5241e+05 2024-05-09 00:53:53,986 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.156776 Performance: 65.961 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:53:59,812 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 140.8 -5040.3 15431 -20472 -20472 -0.00068575 -0.00076195 0.00043812 7.526e+05 2024-05-09 00:54:15,686 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.155179 Performance: 65.964 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:54:23,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 139.5 -5101.9 15289 -20391 -20391 -0.00048574 -0.00089529 -0.00034288 7.5276e+05 2024-05-09 00:54:39,693 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.152711 Performance: 65.965 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-09 00:54:45,681 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 139.91 -5201.7 15335 -20536 -20536 -0.0006667 -0.00072385 -0.00030478 7.5293e+05 2024-05-09 00:55:01,407 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.156949 Performance: 65.968 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:55:07,106 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 139.87 -4952.5 15330 -20282 -20282 -0.00064766 -0.00041907 0.00064766 7.5317e+05 2024-05-09 00:55:23,269 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.156644 Performance: 65.970 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:55:31,267 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 139.58 -4960.2 15298 -20258 -20258 -0.00047622 -0.00060956 0.00057146 7.5335e+05 2024-05-09 00:55:47,100 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.159707 Performance: 65.972 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:55:52,003 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 139.49 -5024.5 15289 -20313 -20313 -0.00085719 -0.00040955 0.00099053 7.5351e+05 2024-05-09 00:56:07,998 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.159014 Performance: 65.975 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:56:14,718 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 139.23 -5030.7 15260 -20290 -20290 -0.00045717 -0.00083814 0.00032383 7.5366e+05 2024-05-09 00:56:30,902 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.159215 Performance: 65.977 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:56:50,381 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 140.63 -4882.2 15413 -20295 -20295 -0.00072385 -0.00075242 0.00053336 7.5383e+05 2024-05-09 00:57:06,616 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.153885 Performance: 65.971 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:57:21,350 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 139.62 -4831.6 15302 -20134 -20134 -0.00090005 -0.00024763 0.00022858 7.5402e+05 2024-05-09 00:57:37,548 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.162122 Performance: 65.968 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:57:43,530 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 140.58 -5138.1 15407 -20545 -20545 -0.00076195 -0.00053336 -0.00049527 7.5414e+05 2024-05-09 00:57:59,451 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.158564 Performance: 65.971 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:58:04,274 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 139.36 -4901.9 15274 -20176 -20176 -0.00071433 -0.00051431 0.00024763 7.544e+05 2024-05-09 00:58:20,211 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.167412 Performance: 65.974 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:58:26,404 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 138.24 -5066.3 15152 -20218 -20218 -0.00034288 -0.00049527 0.00057146 7.5458e+05 2024-05-09 00:58:42,735 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.166168 Performance: 65.976 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:58:48,735 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 141.27 -4649.8 15483 -20133 -20133 -0.00047622 -0.00080005 0.00019049 7.5477e+05 2024-05-09 00:59:04,825 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.157990 Performance: 65.979 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:59:10,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 140.27 -5123.6 15374 -20497 -20497 -0.00038097 -0.00037145 0.00019049 7.5491e+05 2024-05-09 00:59:28,880 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.159554 Performance: 65.980 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:59:33,917 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 140.67 -5042.4 15417 -20460 -20460 -0.00062861 -0.00061908 9.5243e-05 7.5512e+05 2024-05-09 00:59:49,890 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.151154 Performance: 65.983 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 00:59:56,705 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 139.71 -4858.3 15312 -20171 -20171 -0.00064766 -0.00072385 0.0006667 7.5534e+05 2024-05-09 01:00:11,852 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.143260 Performance: 65.986 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:00:19,870 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 140.07 -4976.2 15352 -20328 -20328 -0.00064766 -0.00037145 0.00045717 7.5549e+05 2024-05-09 01:00:35,677 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.151793 Performance: 65.987 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:00:40,876 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 142.15 -4644.6 15580 -20225 -20225 -0.00032383 -0.00057146 0.00049527 7.5564e+05 2024-05-09 01:01:01,050 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.155795 Performance: 65.987 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:01:23,298 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 140.57 -4969.2 15406 -20375 -20375 -0.0010286 -0.00030478 0.00043812 7.5579e+05 2024-05-09 01:01:39,260 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.150000 Performance: 65.980 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 01:01:46,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 141.2 -4748.8 15476 -20224 -20224 -0.00076195 -0.00022858 0.00026668 7.5603e+05 2024-05-09 01:02:03,328 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.157521 Performance: 65.982 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 01:02:09,541 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 140.41 -4712 15389 -20101 -20101 -0.0006667 -0.00045717 0.00040002 7.5623e+05 2024-05-09 01:02:26,202 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.197493 Performance: 65.984 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-09 01:02:32,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 136.85 -5204.9 14999 -20204 -20204 -0.0006667 -0.0003143 0.00013334 7.5643e+05 2024-05-09 01:02:48,295 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.156324 Performance: 65.986 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:02:54,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 140.95 -4759.2 15448 -20207 -20207 -0.00048098 -0.00062861 0.00030478 7.5659e+05 2024-05-09 01:03:10,685 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.157367 Performance: 65.988 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:03:16,277 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 139.44 -4677.6 15283 -19960 -19960 -0.00053336 -0.00060956 0.00049527 7.5678e+05 2024-05-09 01:03:32,676 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.156738 Performance: 65.991 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:03:37,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 140.01 -4847.9 15345 -20193 -20193 -0.00095243 -0.00080005 0.00080005 7.5696e+05 2024-05-09 01:03:53,723 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.161765 Performance: 65.994 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:03:57,765 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 141.09 -4718.3 15463 -20182 -20182 -0.00061908 -0.00047622 0.00064766 7.5713e+05 2024-05-09 01:04:15,341 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.167678 Performance: 65.997 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:04:21,849 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 138.09 -5014.6 15135 -20149 -20149 -0.00083814 -0.00040002 0.00072385 7.5731e+05 2024-05-09 01:04:37,435 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.158125 Performance: 65.999 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:04:44,638 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 139.17 -4749.6 15254 -20003 -20003 -0.00064766 -0.00022858 0 7.5748e+05 2024-05-09 01:05:00,640 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.160864 Performance: 66.001 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:05:06,822 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 139.28 -4868.8 15265 -20134 -20134 -0.00095243 -0.00087624 0.00020954 7.5767e+05 2024-05-09 01:05:22,466 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.165447 Performance: 66.003 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:05:28,788 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 141.13 -4402.1 15469 -19871 -19871 -0.00049527 -0.00068575 0.00044764 7.5785e+05 2024-05-09 01:05:44,266 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.164660 Performance: 66.006 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:05:50,599 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 140.25 -4886.6 15372 -20259 -20259 -0.00080957 -0.00087148 -0.00026668 7.58e+05 2024-05-09 01:06:06,144 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.191346 Performance: 66.008 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:06:15,550 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 137.64 -5156.7 15085 -20242 -20242 -0.00085719 -0.0007429 0.00060956 7.5821e+05 2024-05-09 01:06:31,793 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.161201 Performance: 66.009 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:06:42,244 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 139.64 -4756.4 15305 -20062 -20062 -0.00092386 -0.00071433 -1.9049e-05 7.5847e+05 2024-05-09 01:06:58,344 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.183402 Performance: 66.009 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:07:11,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 141.58 -4586.4 15517 -20104 -20104 -0.00064766 -0.00083814 -0.00041907 7.5863e+05 2024-05-09 01:07:27,646 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.158449 Performance: 66.007 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:07:50,447 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 140.31 -4649.1 15378 -20027 -20027 -0.0007429 -0.0007048 -0.00011429 7.5882e+05 2024-05-09 01:08:05,803 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.147519 Performance: 66.000 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-09 01:08:12,696 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 141.32 -4694 15489 -20183 -20183 -0.00038097 -0.0007048 0.00019049 7.5897e+05 2024-05-09 01:08:28,390 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.157672 Performance: 66.002 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:08:35,646 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 138.85 -4945.4 15218 -20164 -20164 -0.00080005 -0.00037145 0.00015239 7.5913e+05 2024-05-09 01:08:53,294 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.157324 Performance: 66.002 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:08:59,968 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 140.06 -4742.7 15351 -20093 -20093 -0.0007429 -0.00087624 0.00049527 7.593e+05 2024-05-09 01:09:16,188 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.182309 Performance: 66.004 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:09:22,320 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 140.85 -5195 15437 -20632 -20632 -0.00055241 -0.00034288 0.00028573 7.5949e+05 2024-05-09 01:09:38,189 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.162230 Performance: 66.007 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:09:44,336 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 141.4 -4920.4 15498 -20418 -20418 -0.00034288 -0.00053336 0.00067147 7.5966e+05 2024-05-09 01:10:00,240 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.161775 Performance: 66.009 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:10:04,486 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 141.37 -5073.6 15494 -20568 -20568 -0.00040955 -0.00045241 0.00040002 7.5981e+05 2024-05-09 01:10:21,788 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.163609 Performance: 66.012 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:10:27,628 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 140.33 -5176.2 15381 -20557 -20557 -0.00060956 -0.00024763 0.00059051 7.6e+05 2024-05-09 01:10:42,878 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.156327 Performance: 66.015 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:10:49,982 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 140.25 -5048.1 15372 -20420 -20420 -0.00053336 -0.00083814 0.00053336 7.6018e+05 2024-05-09 01:11:05,632 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.142509 Performance: 66.017 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:11:11,986 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 139.56 -4972.1 15296 -20268 -20268 -0.00048574 -0.0007429 0.00053336 7.6034e+05 2024-05-09 01:11:27,806 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.148036 Performance: 66.020 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:11:50,365 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 140.64 -4997.8 15414 -20412 -20412 -0.00060956 -0.00034288 -0.00064766 7.6057e+05 2024-05-09 01:12:06,673 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.141053 Performance: 66.012 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:12:23,459 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 139.81 -5095.3 15323 -20418 -20418 -0.0003524 -0.0010667 0.00011429 7.6071e+05 2024-05-09 01:12:40,162 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.147155 Performance: 66.008 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:12:46,471 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 138.07 -5577.3 15132 -20710 -20710 -0.00085719 -0.00041907 0.00061432 7.609e+05 2024-05-09 01:13:01,080 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.151104 Performance: 66.011 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:13:08,492 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 140.2 -4910 15366 -20276 -20276 -0.00034288 -0.00038097 0.00041907 7.6109e+05 2024-05-09 01:13:22,269 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.149101 Performance: 66.014 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:13:36,191 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 137.89 -5395.3 15113 -20509 -20509 -0.00087624 -0.00054765 -0.00022858 7.6125e+05 2024-05-09 01:13:51,471 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.143846 Performance: 66.012 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:13:57,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 138.73 -5281.5 15205 -20487 -20487 -0.00053336 -0.0007429 0.00024763 7.6142e+05 2024-05-09 01:14:11,527 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.153111 Performance: 66.016 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:14:17,156 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 141.8 -4799 15542 -20341 -20341 -0.00034288 -0.00080005 -0.00021906 7.6156e+05 2024-05-09 01:14:33,158 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.161209 Performance: 66.018 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:14:39,972 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 140.31 -5038.1 15378 -20416 -20416 -0.00095243 -0.00043812 0.00080005 7.6174e+05 2024-05-09 01:14:53,621 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.138310 Performance: 66.022 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:14:59,294 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 139.38 -5062.8 15277 -20340 -20340 -0.00038097 -0.00020954 0.00048574 7.6201e+05 2024-05-09 01:15:15,766 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.140801 Performance: 66.024 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:15:23,176 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 140.59 -4823.4 15408 -20232 -20232 -0.00038097 -0.00052384 -1.9049e-05 7.6222e+05 2024-05-09 01:15:40,424 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.156541 Performance: 66.025 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:16:00,971 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 139.15 -5140.4 15252 -20392 -20392 -0.00030478 -0.00082862 0.00038097 7.6234e+05 2024-05-09 01:16:14,709 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.135151 Performance: 66.020 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:16:33,833 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 137.66 -5231.2 15088 -20319 -20319 -0.00062861 -0.00062861 0.00072385 7.6252e+05 2024-05-09 01:16:49,980 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.161630 Performance: 66.015 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:16:55,195 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 137.41 -5477.4 15060 -20537 -20537 -0.00043812 -0.00073337 -0.00026668 7.6273e+05 2024-05-09 01:17:11,923 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.151568 Performance: 66.017 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:17:18,327 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 141.44 -5178.7 15502 -20680 -20680 -0.00064766 -0.00030478 0 7.6293e+05 2024-05-09 01:17:32,954 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.156313 Performance: 66.020 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:17:38,950 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 140.62 -4909.6 15412 -20322 -20322 -0.000781 -0.00049527 0.00053336 7.6312e+05 2024-05-09 01:17:53,828 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.149542 Performance: 66.023 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:18:00,825 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 140.65 -4921.5 15416 -20337 -20337 -0.0006667 -0.00060956 0.00036193 7.6332e+05 2024-05-09 01:18:15,889 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.161250 Performance: 66.026 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:18:21,612 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 137.96 -5301.5 15120 -20422 -20422 -0.00045717 -0.00045717 0.00041907 7.6348e+05 2024-05-09 01:18:36,302 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.144584 Performance: 66.029 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:18:42,530 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 140.95 -5146.8 15448 -20595 -20595 -0.00089529 -0.00053336 0.00047622 7.6364e+05 2024-05-09 01:18:56,563 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.148574 Performance: 66.033 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:19:02,761 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 139.4 -5060.6 15279 -20339 -20339 -0.00030478 -0.00062861 0.00080005 7.6385e+05 2024-05-09 01:19:17,401 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.153051 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:19:21,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 139.64 -5181.9 15305 -20487 -20487 -0.00064766 -0.0007048 0.00030478 7.6402e+05 2024-05-09 01:19:39,036 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.148812 Performance: 66.039 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:19:47,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 138.89 -5163.9 15222 -20386 -20386 -0.00072385 -0.00065718 0.00068575 7.6417e+05 2024-05-09 01:20:09,186 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.146190 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:21:13,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 136.88 -5370.3 15003 -20373 -20373 -0.00060956 -0.00034288 0.00036193 7.6435e+05 2024-05-09 01:21:28,685 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.151683 Performance: 66.005 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:21:35,225 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 140.36 -4935.3 15383 -20319 -20319 -0.00030478 -0.00056194 0.00068575 7.6453e+05 2024-05-09 01:21:50,633 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.145739 Performance: 66.007 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:21:58,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 140.42 -4996 15390 -20386 -20386 -0.000781 -0.00045717 0.00045717 7.647e+05 2024-05-09 01:22:18,944 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.144277 Performance: 66.006 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:22:26,086 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 138.91 -4929.1 15224 -20153 -20153 -0.00032383 -0.00045717 5.7146e-05 7.6488e+05 2024-05-09 01:22:41,202 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.143426 Performance: 66.008 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:22:48,974 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 138.58 -4915.7 15188 -20104 -20104 -0.00060956 -0.00053336 0.00076195 7.6509e+05 2024-05-09 01:23:03,985 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.147481 Performance: 66.010 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:23:09,241 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 140.28 -4985.4 15375 -20361 -20361 -0.00057146 -0.00060956 0.00038097 7.6527e+05 2024-05-09 01:23:25,144 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.148556 Performance: 66.013 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:23:31,769 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 138.72 -5060.2 15204 -20264 -20264 -0.00065718 -0.00059051 0.00087624 7.6545e+05 2024-05-09 01:23:45,952 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.136408 Performance: 66.016 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:23:52,229 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 141.72 -4911.9 15533 -20445 -20445 -0.00038097 -0.00038097 0.00034288 7.6563e+05 2024-05-09 01:24:07,409 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.142089 Performance: 66.019 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:24:13,192 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 139.55 -5275 15295 -20570 -20570 -0.00068575 -0.00057146 0.00064766 7.6579e+05 2024-05-09 01:24:28,206 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.142832 Performance: 66.022 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:24:49,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 141.92 -5117.5 15554 -20672 -20672 -0.00080005 -0.00017144 0.00077147 7.6597e+05 2024-05-09 01:25:03,988 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.146231 Performance: 66.017 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:25:23,316 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 139.91 -5212.4 15334 -20546 -20546 -0.00034288 -0.00093339 0.00053336 7.6616e+05 2024-05-09 01:25:37,582 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.135863 Performance: 66.012 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:25:43,117 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 140.91 -5100.5 15443 -20544 -20544 -0.00076195 -0.00040002 0.00076195 7.6633e+05 2024-05-09 01:25:57,279 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.143277 Performance: 66.016 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-09 01:26:04,620 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 142.09 -5114.9 15574 -20689 -20689 -0.000781 -0.00064766 0.00043812 7.6654e+05 2024-05-09 01:26:19,227 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.142387 Performance: 66.019 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:26:25,082 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 139.09 -5492.5 15245 -20737 -20737 -0.00053336 -0.00099053 0.00036193 7.6673e+05 2024-05-09 01:26:40,510 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.146722 Performance: 66.022 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:26:44,697 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 142.6 -4592.2 15629 -20221 -20221 -0.00049527 -0.00034288 0.00085719 7.6694e+05 2024-05-09 01:27:01,901 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.133581 Performance: 66.024 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-09 01:27:08,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 141.06 -4944 15460 -20404 -20404 -0.00049527 -0.00030002 0.00046669 7.6712e+05 2024-05-09 01:27:22,836 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.131843 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:27:27,398 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 139.05 -5314 15240 -20554 -20554 -0.0007048 -0.00072385 0.00049527 7.673e+05 2024-05-09 01:27:44,164 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.133121 Performance: 66.030 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:27:51,318 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 138.98 -5253.3 15232 -20485 -20485 -0.00080005 -0.00036193 0.00099053 7.6747e+05 2024-05-09 01:28:05,749 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.145456 Performance: 66.033 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:28:12,196 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 139.37 -4982.1 15275 -20257 -20257 -0.00041907 -0.00061908 0.0009572 7.6768e+05 2024-05-09 01:28:26,238 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.140018 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:28:32,667 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 141.3 -4814.2 15487 -20301 -20301 -0.00080005 -0.00041907 0.00045717 7.6785e+05 2024-05-09 01:28:47,421 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.132816 Performance: 66.039 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:29:10,738 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 140.76 -4649.1 15427 -20076 -20076 -0.00072385 -0.00045717 0.00063813 7.6801e+05 2024-05-09 01:29:25,747 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.138240 Performance: 66.032 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:29:41,746 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 138.38 -5254 15166 -20420 -20420 -0.00076195 -0.00076195 -3.8097e-05 7.6814e+05 2024-05-09 01:29:57,448 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.140038 Performance: 66.029 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:30:07,900 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 138.8 -5052.9 15212 -20265 -20265 -0.00053336 -0.00041907 7.6195e-05 7.6836e+05 2024-05-09 01:30:22,661 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.132537 Performance: 66.029 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:30:29,193 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 140.34 -4952.5 15382 -20334 -20334 -0.00080957 -0.00083814 0.00083814 7.6852e+05 2024-05-09 01:30:44,362 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.137386 Performance: 66.032 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:30:51,323 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 140.41 -4942 15389 -20331 -20331 -0.00083814 -0.0004286 0.00087624 7.6868e+05 2024-05-09 01:31:07,183 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.135836 Performance: 66.034 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-09 01:31:15,144 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 141.73 -4738 15534 -20272 -20272 -0.00053336 -0.00013334 0.00082862 7.6885e+05 2024-05-09 01:31:30,102 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.136184 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:31:37,460 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 137.91 -5020.3 15115 -20135 -20135 -0.00081909 -0.00057146 0.00064766 7.69e+05 2024-05-09 01:31:53,453 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.140559 Performance: 66.038 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:31:59,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 139.82 -4910.3 15324 -20234 -20234 -0.00080957 -0.00060956 0.00068575 7.6916e+05 2024-05-09 01:32:13,428 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.143272 Performance: 66.041 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:32:20,411 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 138.82 -4785 15215 -20000 -20000 -0.0010096 -0.00032383 0.00060956 7.6938e+05 2024-05-09 01:32:34,924 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.134522 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:32:41,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 139.13 -5287.5 15249 -20536 -20536 -0.00083814 -0.00026668 0.00073337 7.6954e+05 2024-05-09 01:32:55,595 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.147980 Performance: 66.047 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:33:20,940 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 140.63 -4927.9 15413 -20341 -20341 -0.00072385 -0.00036193 0.00055241 7.6973e+05 2024-05-09 01:33:35,901 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.143237 Performance: 66.039 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:33:50,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 142.12 -4634.8 15577 -20211 -20211 -0.00076195 -0.00083814 0.00059051 7.6988e+05 2024-05-09 01:34:06,645 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.157002 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:34:12,946 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 142.02 -4424.2 15565 -19990 -19990 -0.0010477 -0.00049527 0.00080005 7.7014e+05 2024-05-09 01:34:27,978 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.143001 Performance: 66.039 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:34:33,540 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 140.81 -4840.1 15432 -20273 -20273 -0.0010667 -0.00038097 0.00092386 7.7025e+05 2024-05-09 01:34:48,596 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.150128 Performance: 66.042 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:34:54,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 139.72 -4923.3 15313 -20237 -20237 -0.00026668 -0.00083814 0.00026668 7.7043e+05 2024-05-09 01:35:09,547 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.153386 Performance: 66.045 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:35:17,353 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 141.78 -4801.6 15539 -20341 -20341 -0.00043812 -0.00061908 0.00080005 7.7058e+05 2024-05-09 01:35:32,042 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.149378 Performance: 66.047 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:35:39,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 138.82 -5002.5 15215 -20217 -20217 -0.00064766 -0.00068575 0.00068575 7.708e+05 2024-05-09 01:35:54,033 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.143254 Performance: 66.050 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:36:00,600 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 139.88 -4855.5 15331 -20187 -20187 -0.00083814 -0.00041907 0.00045717 7.7101e+05 2024-05-09 01:36:15,816 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.161618 Performance: 66.052 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-09 01:36:22,482 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 139.12 -4978.7 15248 -20226 -20226 -0.00049527 -0.00049527 0.00080005 7.7116e+05 2024-05-09 01:36:37,400 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.149020 Performance: 66.055 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:36:42,660 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 141.41 -4587.6 15499 -20087 -20087 -0.00060956 -0.00053336 0.00072385 7.7135e+05 2024-05-09 01:37:00,581 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.155856 Performance: 66.057 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:37:09,369 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 139.9 -4940.1 15334 -20274 -20274 -0.00051431 -0.00030478 0.00038097 7.7156e+05 2024-05-09 01:37:24,232 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.158206 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:37:30,482 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 141.67 -4827.8 15527 -20355 -20355 -0.00041907 -0.00072385 0.00060956 7.717e+05 2024-05-09 01:37:45,539 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.151958 Performance: 66.061 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:38:07,557 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 139 -5158.2 15234 -20392 -20392 -0.00068575 -0.00045717 0.00049527 7.7189e+05 2024-05-09 01:38:22,850 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.140795 Performance: 66.055 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:38:31,607 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 137.12 -5219.5 15029 -20248 -20248 -0.00062861 -0.00055241 -0.00019049 7.7209e+05 2024-05-09 01:38:47,157 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.152541 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:38:55,432 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 139.9 -4998.7 15333 -20332 -20332 -0.0007429 -0.00036193 0.00093339 7.7225e+05 2024-05-09 01:39:10,378 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.153853 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:39:15,303 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 140.3 -4901.9 15377 -20279 -20279 -0.00087624 -0.00060956 0.00064766 7.7243e+05 2024-05-09 01:39:31,659 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.137867 Performance: 66.060 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:39:38,710 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 140.23 -4946.4 15369 -20316 -20316 -0.0006667 -0.00025716 0.00041907 7.7262e+05 2024-05-09 01:39:53,104 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.141288 Performance: 66.063 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:39:59,877 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 141.89 -4971.3 15551 -20522 -20522 -0.00034288 -0.00062861 0.00034288 7.7285e+05 2024-05-09 01:40:14,148 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.150429 Performance: 66.066 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:40:18,142 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 138.55 -5170.6 15185 -20356 -20356 -0.00062861 -0.00022858 0.00050479 7.7305e+05 2024-05-09 01:40:34,316 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.144395 Performance: 66.070 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-09 01:40:39,932 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 139.95 -5193.4 15338 -20532 -20532 -0.00068575 -0.00040002 0.00083814 7.7326e+05 2024-05-09 01:40:54,815 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.153252 Performance: 66.073 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:41:00,940 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 140.92 -4826.2 15445 -20272 -20272 -0.00057146 -0.00051431 0.00080005 7.7344e+05 2024-05-09 01:41:15,968 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.145988 Performance: 66.076 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:41:21,733 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 138.29 -5470.3 15156 -20627 -20627 -0.00032383 -0.00029525 0.00083814 7.7361e+05 2024-05-09 01:41:36,706 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.143613 Performance: 66.079 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:41:43,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 140.01 -5107 15345 -20452 -20452 -0.00083814 -0.00085719 0.00057146 7.7381e+05 2024-05-09 01:41:57,966 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.147142 Performance: 66.082 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:42:22,118 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 140.26 -5205.8 15373 -20579 -20579 -0.00057146 -0.00083814 0.00036193 7.7397e+05 2024-05-09 01:42:37,481 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.144702 Performance: 66.074 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:42:48,963 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 138.68 -5096.1 15199 -20295 -20295 -0.00053336 -0.00068575 0.00030478 7.7415e+05 2024-05-09 01:43:03,710 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.152349 Performance: 66.074 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:43:10,164 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 139.02 -5088.1 15237 -20325 -20325 -0.0006667 -0.00051431 0.00038097 7.7432e+05 2024-05-09 01:43:25,566 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.147125 Performance: 66.077 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:43:32,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 139.7 -5167.4 15312 -20479 -20479 -0.00057146 -0.00062861 0.00071433 7.7448e+05 2024-05-09 01:43:48,856 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.138451 Performance: 66.078 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:43:55,122 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 142.96 -4756 15669 -20425 -20425 -0.00080957 -0.00099053 0.00087624 7.7466e+05 2024-05-09 01:44:12,898 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.165003 Performance: 66.079 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:44:19,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 140.22 -5239.8 15368 -20608 -20608 -0.00057146 -0.00073337 0.00034288 7.748e+05 2024-05-09 01:44:33,662 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.145147 Performance: 66.083 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:44:42,223 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 139.28 -5146.1 15265 -20411 -20411 -0.00034288 -0.00091434 0.00058099 7.7501e+05 2024-05-09 01:44:58,118 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.146576 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:45:05,062 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 140.9 -4701.1 15443 -20144 -20144 -0.00041431 -0.00053336 0.00068575 7.7521e+05 2024-05-09 01:45:18,606 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.138280 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:45:27,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 139.79 -4674.9 15321 -19996 -19996 -0.00026668 -0.00057146 0.00084767 7.7538e+05 2024-05-09 01:45:42,381 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.152446 Performance: 66.088 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:45:49,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 139.23 -4637.2 15260 -19897 -19897 -0.00073337 -0.00080005 0.00083814 7.7553e+05 2024-05-09 01:46:04,447 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.165407 Performance: 66.091 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:46:26,940 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 140.6 -4778.3 15410 -20189 -20189 -0.0007048 -0.00019049 0.00051431 7.7565e+05 2024-05-09 01:46:41,280 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.144991 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:46:59,587 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 139.35 -4615.2 15273 -19888 -19888 -0.00052384 -0.00072385 0.00057146 7.7582e+05 2024-05-09 01:47:14,911 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.157148 Performance: 66.080 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:47:20,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 140.19 -4701.5 15365 -20067 -20067 -0.00080005 -0.00080005 0.00068575 7.7597e+05 2024-05-09 01:47:36,723 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.152135 Performance: 66.083 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:47:43,659 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 139.74 -4725.9 15316 -20041 -20041 -0.00049527 -0.00093339 0.00072385 7.7614e+05 2024-05-09 01:47:59,670 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.157569 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:48:06,404 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 139.21 -4683.9 15258 -19941 -19941 -0.00038097 -0.0007429 0.00040002 7.7633e+05 2024-05-09 01:48:22,380 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.165604 Performance: 66.086 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:48:29,876 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 141.93 -4517.9 15556 -20074 -20074 -0.00060956 -0.00062861 0.00080005 7.7648e+05 2024-05-09 01:48:45,626 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.154243 Performance: 66.088 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:48:55,472 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 140.71 -4637 15422 -20059 -20059 -0.00072385 -0.00045717 0.00044764 7.7666e+05 2024-05-09 01:49:11,255 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.153115 Performance: 66.088 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:49:18,392 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 139.11 -4659.2 15247 -19906 -19906 -0.00083814 -0.0010667 0.00045717 7.7675e+05 2024-05-09 01:49:34,037 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.154674 Performance: 66.090 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:49:40,218 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 139.79 -4604.5 15321 -19925 -19925 -0.00083814 -0.00038097 0.00059051 7.7694e+05 2024-05-09 01:49:55,879 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.147162 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:50:03,267 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 138.22 -4587.9 15149 -19737 -19737 -0.00075242 -0.00060956 0.00061908 7.7709e+05 2024-05-09 01:50:19,619 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.149327 Performance: 66.094 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:50:43,193 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 138.78 -4661.6 15210 -19872 -19872 -0.00060956 -0.00028573 0.00053336 7.7723e+05 2024-05-09 01:50:59,060 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.157696 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:51:11,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 140.88 -4625.7 15441 -20066 -20066 -0.00034288 -0.00034288 0.000781 7.7738e+05 2024-05-09 01:51:27,253 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.150738 Performance: 66.085 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:51:35,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 139.88 -4778.9 15331 -20110 -20110 -0.00082862 -0.00028573 0.0010572 7.7755e+05 2024-05-09 01:51:51,264 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.159617 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-09 01:51:57,897 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 141.65 -4691.2 15525 -20216 -20216 -0.00051431 -0.0006667 0.00015239 7.7775e+05 2024-05-09 01:52:13,846 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.152069 Performance: 66.089 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:52:21,807 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 139.53 -4896.2 15293 -20189 -20189 -0.00034288 -0.00059051 0.00062861 7.7793e+05 2024-05-09 01:52:37,454 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.157194 Performance: 66.090 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:52:44,147 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 140.34 -4894.1 15381 -20275 -20275 -0.00041907 -0.00071433 0.0007429 7.7805e+05 2024-05-09 01:52:59,914 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.153963 Performance: 66.092 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:53:05,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 141.85 -4618.6 15547 -20165 -20165 -0.00087624 -0.00060956 0.00096196 7.7828e+05 2024-05-09 01:53:21,542 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.157428 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:53:28,209 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 138.26 -5005.7 15153 -20159 -20159 -0.00072385 -0.00057146 0.00083814 7.7843e+05 2024-05-09 01:53:43,810 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.161202 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:53:49,748 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 140.31 -5203.7 15378 -20582 -20582 -0.0007429 -0.00099053 0.00055241 7.7858e+05 2024-05-09 01:54:05,395 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.161808 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:54:12,492 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 140.97 -4699.1 15451 -20150 -20150 -0.00056194 -0.00068575 0.00064766 7.7876e+05 2024-05-09 01:54:28,616 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.154923 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:54:50,297 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 139.46 -4949.4 15285 -20234 -20234 -0.0006667 -0.00080005 0.00049527 7.7895e+05 2024-05-09 01:55:06,306 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.157776 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:55:24,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 138.52 -5173 15182 -20355 -20355 -0.000781 -0.0007429 0.0006667 7.7907e+05 2024-05-09 01:55:40,266 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.159391 Performance: 66.090 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:55:46,261 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 141.14 -4654.3 15469 -20123 -20123 -0.0007048 -0.00075242 0.00060956 7.793e+05 2024-05-09 01:56:01,932 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.164101 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:56:08,592 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 140.13 -4845.7 15358 -20204 -20204 -0.00053336 -0.0007429 0.00040002 7.7948e+05 2024-05-09 01:56:24,005 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.151984 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:56:30,681 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 138.12 -4907.1 15138 -20045 -20045 -0.00030478 -0.00080005 0.00072385 7.7964e+05 2024-05-09 01:56:45,396 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.134987 Performance: 66.098 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:56:57,549 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 140 -4864.6 15344 -20209 -20209 -0.00042383 -0.00059051 0.00062861 7.7983e+05 2024-05-09 01:57:12,255 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.139520 Performance: 66.098 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:57:21,942 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 139.94 -4873.8 15338 -20212 -20212 -0.00073337 -0.00041907 0.00024763 7.7999e+05 2024-05-09 01:57:37,222 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.143732 Performance: 66.098 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:57:45,036 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 139.65 -4926.5 15306 -20233 -20233 -0.00095243 -0.00051431 0.00080005 7.8017e+05 2024-05-09 01:58:00,877 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.142938 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:58:04,991 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 140.13 -4988.2 15358 -20346 -20346 -0.00057146 -0.00045717 0.00049527 7.8036e+05 2024-05-09 01:58:22,709 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.162500 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:58:30,020 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 141.87 -4742 15550 -20292 -20292 -0.00064766 -0.00050479 0.00076195 7.8053e+05 2024-05-09 01:58:45,562 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.155974 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:59:03,851 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 140.87 -5100.3 15440 -20540 -20540 -0.00041907 -0.00038097 0.00080481 7.8072e+05 2024-05-09 01:59:24,350 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.155047 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 01:59:42,118 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 140.74 -4797.2 15426 -20223 -20223 -0.00072385 -0.00050479 0.00081909 7.8095e+05 2024-05-09 01:59:58,115 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.151196 Performance: 66.092 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:00:02,700 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 140.19 -5321.9 15365 -20687 -20687 -0.00040002 -0.00022858 0.00064766 7.8109e+05 2024-05-09 02:00:20,825 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.158038 Performance: 66.094 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:00:29,826 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 138.78 -5591.7 15211 -20802 -20802 -0.00043812 -0.00068575 0.00080005 7.8128e+05 2024-05-09 02:00:45,953 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.162797 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:00:52,185 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 140.22 -5076.6 15368 -20445 -20445 -0.00043812 -0.00068575 0.00053336 7.8149e+05 2024-05-09 02:01:08,342 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.166878 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:01:13,960 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 140.65 -5390.2 15415 -20805 -20805 -0.00072385 -0.00057146 0.00045717 7.8166e+05 2024-05-09 02:01:30,090 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.173795 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:01:36,617 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 139.03 -5470.1 15238 -20708 -20708 -0.00053336 -0.00076195 0.00076195 7.8191e+05 2024-05-09 02:01:53,720 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.173095 Performance: 66.101 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:02:00,209 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 139.6 -5234.2 15300 -20534 -20534 -0.00081909 -0.00076195 0.00068575 7.8209e+05 2024-05-09 02:02:15,024 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.157235 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:02:22,892 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 140.39 -5222.4 15387 -20610 -20610 -0.00080005 -0.00053336 0.00057146 7.8228e+05 2024-05-09 02:02:38,329 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.161636 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:02:44,973 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 141.18 -4996.1 15474 -20470 -20470 -0.00096196 -0.00042383 0.00068575 7.8246e+05 2024-05-09 02:02:59,092 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.152494 Performance: 66.109 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:03:25,572 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 141.03 -5083.3 15457 -20541 -20541 -0.00045717 -0.00053336 0.00064766 7.8259e+05 2024-05-09 02:03:41,490 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.168673 Performance: 66.099 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:03:53,356 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 140.78 -4882.1 15429 -20312 -20312 -0.0006667 -0.00049527 0.00037145 7.8278e+05 2024-05-09 02:04:07,843 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.160331 Performance: 66.099 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:04:13,285 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 138.18 -4934.9 15145 -20080 -20080 -0.00085719 -0.00059051 0.00053336 7.8299e+05 2024-05-09 02:04:30,485 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.157300 Performance: 66.101 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:04:38,646 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 139.53 -5053.6 15292 -20346 -20346 -0.00073337 -0.00083814 0.00072385 7.8314e+05 2024-05-09 02:04:54,176 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.153409 Performance: 66.103 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:04:59,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 139.95 -5007.7 15339 -20347 -20347 -0.00038097 -0.00076195 0.00045717 7.8329e+05 2024-05-09 02:05:17,574 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.147899 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:05:24,108 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 141.03 -4705 15457 -20162 -20162 -0.00015239 -0.00045717 0.00027621 7.8353e+05 2024-05-09 02:05:38,981 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.158080 Performance: 66.107 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:05:48,951 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 136.99 -5277.4 15015 -20292 -20292 -0.00036193 -0.00051431 0.00048574 7.837e+05 2024-05-09 02:06:04,821 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.151448 Performance: 66.107 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:06:11,524 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 139.04 -5402.6 15238 -20641 -20641 -3.8097e-05 -0.00033811 0.00049527 7.8392e+05 2024-05-09 02:06:26,339 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.139901 Performance: 66.110 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:06:37,759 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 141.17 -4714.6 15473 -20187 -20187 -0.00060956 -0.00089529 0.00093339 7.8412e+05 2024-05-09 02:06:53,630 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.155322 Performance: 66.109 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:07:01,569 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 140.07 -4915 15352 -20267 -20267 -0.00076195 -0.00036193 0.0010286 7.8427e+05 2024-05-09 02:07:16,935 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.151367 Performance: 66.111 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:07:40,810 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 138.03 -4935.1 15129 -20064 -20064 -0.00087624 -0.00091434 0.000781 7.845e+05 2024-05-09 02:07:56,274 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.161383 Performance: 66.103 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:08:10,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 140.25 -4851.9 15371 -20223 -20223 -0.00072385 -0.00036193 0.00034288 7.8463e+05 2024-05-09 02:08:24,884 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.149608 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:08:34,013 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 140.1 -5126.7 15356 -20482 -20482 -0.000881 -0.00087624 0.00034288 7.8484e+05 2024-05-09 02:08:50,078 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.159412 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:08:56,820 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 140.43 -5050.3 15391 -20441 -20441 -0.00047622 -0.00060956 0.00091434 7.8503e+05 2024-05-09 02:09:12,114 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.155053 Performance: 66.105 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-09 02:09:18,028 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 139.51 -4806.7 15291 -20097 -20097 -0.00095243 -0.00064766 0.00055241 7.8524e+05 2024-05-09 02:09:33,889 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.156878 Performance: 66.107 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:09:42,731 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 139.25 -5409.2 15262 -20671 -20671 -0.00085719 -0.00097148 0.00040002 7.854e+05 2024-05-09 02:09:58,344 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.159305 Performance: 66.108 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:10:05,647 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 140.43 -5096.2 15391 -20487 -20487 -0.00089529 -0.00050479 0.00049527 7.8559e+05 2024-05-09 02:10:21,698 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.150729 Performance: 66.110 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:10:29,469 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 140.1 -4710.1 15355 -20065 -20065 -0.00049527 -0.00095243 0.00068575 7.8579e+05 2024-05-09 02:10:44,883 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.150030 Performance: 66.111 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:10:51,020 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 140.84 -4922.1 15436 -20358 -20358 -0.00072385 -0.00059051 0.00029525 7.8597e+05 2024-05-09 02:11:06,627 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.147381 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:11:14,649 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 141.49 -4944.1 15507 -20452 -20452 -0.00071433 -0.00076195 0.00072385 7.8618e+05 2024-05-09 02:11:30,089 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.150366 Performance: 66.115 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:11:51,578 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 140.8 -4995.9 15432 -20428 -20428 -0.00040955 -0.0007048 0.00047622 7.8635e+05 2024-05-09 02:12:06,900 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.165568 Performance: 66.109 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:12:19,408 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 138.59 -5241.8 15189 -20431 -20431 -0.00064766 -0.00028573 0.00033335 7.8648e+05 2024-05-09 02:12:35,176 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.160665 Performance: 66.108 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:12:41,605 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 139.7 -4960.9 15311 -20272 -20272 -0.00033335 -0.00087624 0.00059051 7.8675e+05 2024-05-09 02:12:57,520 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.158589 Performance: 66.110 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:13:04,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 138.87 -5199.6 15220 -20419 -20419 -0.00061908 -0.00064766 0.00082862 7.8693e+05 2024-05-09 02:13:21,093 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.157502 Performance: 66.112 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:13:26,862 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 140.24 -4935.8 15370 -20306 -20306 -0.00059051 -0.00072385 0.00083814 7.8711e+05 2024-05-09 02:13:42,804 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.162719 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:13:49,044 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 141.69 -4682.2 15530 -20212 -20212 -0.00011429 -0.00030478 0.00068575 7.8731e+05 2024-05-09 02:14:06,901 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.165874 Performance: 66.115 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:14:11,041 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 141.35 -4951.6 15493 -20444 -20444 -0.00064766 -0.00087624 0.00057146 7.8746e+05 2024-05-09 02:14:30,268 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.162954 Performance: 66.117 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:14:36,621 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 140.41 -4978.3 15390 -20368 -20368 -0.00030478 -0.00076195 0.00080005 7.8764e+05 2024-05-09 02:14:51,761 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.166535 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:14:58,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 138.18 -5267.3 15145 -20412 -20412 -0.00041907 -0.00049527 0.00059051 7.8783e+05 2024-05-09 02:15:14,161 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.157880 Performance: 66.122 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:15:21,696 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 140.34 -4939.8 15381 -20321 -20321 -0.00075242 -0.00099053 0.00065718 7.8805e+05 2024-05-09 02:15:37,644 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.161628 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:15:57,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 141.13 -4996.2 15468 -20464 -20464 -0.00076195 -0.00034288 0.00036193 7.8819e+05 2024-05-09 02:16:13,780 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.154217 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:16:30,184 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 138.14 -5242.6 15141 -20383 -20383 -0.00041907 -0.00024763 0.00038097 7.8835e+05 2024-05-09 02:16:45,691 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.163061 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:16:57,395 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 140.16 -5004.4 15362 -20367 -20367 -0.00043812 -0.00064766 0.00040002 7.8857e+05 2024-05-09 02:17:13,179 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.157907 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:17:19,999 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 137.83 -5351.4 15106 -20457 -20457 -0.00053336 -0.00088576 0.00076195 7.8873e+05 2024-05-09 02:17:35,827 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.157540 Performance: 66.116 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:17:42,273 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 142.79 -4657.7 15650 -20308 -20308 -0.00059051 -0.00095243 0.00040002 7.8893e+05 2024-05-09 02:17:58,037 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.157917 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:18:06,412 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 141.46 -4629.9 15504 -20134 -20134 -0.00068575 -0.00049527 0.00057146 7.8915e+05 2024-05-09 02:18:21,871 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.154858 Performance: 66.119 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:18:26,884 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 140.13 -4632.9 15358 -19991 -19991 -0.00064766 -0.00064766 0.00022858 7.8935e+05 2024-05-09 02:18:44,526 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.155017 Performance: 66.121 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:18:53,736 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 139.1 -4870.7 15245 -20116 -20116 -0.00091434 -0.00026668 0.00087624 7.8954e+05 2024-05-09 02:19:09,546 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.162806 Performance: 66.122 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:19:16,892 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 138.67 -4994.8 15198 -20193 -20193 -0.00083814 -0.00038097 0.00067623 7.897e+05 2024-05-09 02:19:32,398 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.162114 Performance: 66.124 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:19:38,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 141.4 -4410.3 15497 -19907 -19907 -0.00053336 -0.00059051 0.00051431 7.8989e+05 2024-05-09 02:19:54,926 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.151481 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:20:02,201 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 142.51 -4640.1 15619 -20259 -20259 -0.00064766 -0.00062861 0.00083814 7.9004e+05 2024-05-09 02:20:18,612 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.154328 Performance: 66.127 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:20:36,147 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 143.44 -4448.7 15722 -20170 -20170 -0.00062861 -0.00034288 0.00079052 7.9025e+05 2024-05-09 02:20:56,917 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.161631 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:21:09,104 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 141 -4966.6 15454 -20421 -20421 -0.00055241 -0.0005286 0.00068575 7.904e+05 2024-05-09 02:21:24,791 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.152426 Performance: 66.119 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:21:31,123 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 140.44 -5111.7 15392 -20504 -20504 -0.00082862 -0.00080005 0.0003905 7.9059e+05 2024-05-09 02:21:47,237 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.155448 Performance: 66.121 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-09 02:21:52,780 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 139.74 -5313.2 15316 -20629 -20629 -0.0007429 -0.00064766 0.00053336 7.9077e+05 2024-05-09 02:22:10,887 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.150013 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:22:21,443 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 139.75 -5412.9 15317 -20730 -20730 -0.00053336 -0.00079052 0.00065718 7.9095e+05 2024-05-09 02:22:36,418 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.148903 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:22:42,274 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 140.83 -5241.7 15435 -20677 -20677 -0.00053336 -0.00076195 0.00099053 7.9113e+05 2024-05-09 02:22:58,295 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.131707 Performance: 66.125 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:23:05,065 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 140.44 -5049.7 15393 -20442 -20442 -0.00030478 -0.00076195 0.00040002 7.9135e+05 2024-05-09 02:23:20,590 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.154563 Performance: 66.128 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:23:26,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 140.47 -5208.6 15395 -20604 -20604 -0.00053336 -0.0010667 0.00030478 7.9151e+05 2024-05-09 02:23:42,467 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.158118 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:23:49,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 141.29 -5280 15486 -20766 -20766 -0.00027144 -0.00049527 0.00055241 7.9172e+05 2024-05-09 02:24:05,223 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.146490 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:24:11,215 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 140.1 -5311.7 15355 -20667 -20667 -0.00034288 -0.00057146 0.00053336 7.9188e+05 2024-05-09 02:24:27,095 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.156743 Performance: 66.134 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:24:33,619 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 138.92 -5421.8 15226 -20648 -20648 -0.00041907 -0.00071433 0.00043812 7.9212e+05 2024-05-09 02:24:49,104 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.149219 Performance: 66.137 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:25:07,132 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 139.79 -5287.5 15321 -20609 -20609 -0.00045717 -0.00060956 0.00072385 7.923e+05 2024-05-09 02:25:22,758 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.159640 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:25:44,813 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 139.62 -5229.4 15303 -20532 -20532 -0.00052384 -0.0006667 0.00038097 7.9255e+05 2024-05-09 02:25:59,748 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.159565 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:26:06,420 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 140.24 -5330.8 15370 -20701 -20701 -0.00073814 -0.00068575 0.00072385 7.9269e+05 2024-05-09 02:26:21,833 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.151509 Performance: 66.129 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:26:28,931 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 139.32 -5316.9 15269 -20586 -20586 -0.0010286 -0.00057146 0.00093339 7.9292e+05 2024-05-09 02:26:46,420 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.164525 Performance: 66.129 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:26:52,304 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 141.92 -5113.4 15554 -20668 -20668 -0.00076195 -0.00072385 0.00059527 7.9309e+05 2024-05-09 02:27:08,137 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.162929 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:27:14,053 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 138.46 -5416.1 15175 -20591 -20591 -0.00041907 -0.00047146 0.00068575 7.9323e+05 2024-05-09 02:27:30,173 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.166377 Performance: 66.134 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:27:35,959 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 141.16 -5138.3 15471 -20609 -20609 -0.00054289 -0.00053336 0.00038097 7.9338e+05 2024-05-09 02:27:51,470 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.163143 Performance: 66.137 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:27:57,555 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 137.7 -5072.1 15092 -20165 -20165 -0.00026668 -0.0010667 0.00076195 7.9356e+05 2024-05-09 02:28:12,920 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.155802 Performance: 66.140 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:28:19,592 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 141.38 -4598.9 15495 -20094 -20094 -0.00050479 -0.0003905 0.00072385 7.9381e+05 2024-05-09 02:28:34,810 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.160729 Performance: 66.142 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:28:41,128 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 139.32 -5110.9 15269 -20380 -20380 -0.00038097 -0.00051431 0.00026668 7.9393e+05 2024-05-09 02:28:55,829 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.154957 Performance: 66.145 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:29:02,609 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 140.38 -5331.2 15386 -20718 -20718 -0.00053336 -0.00038097 0.00099053 7.9411e+05 2024-05-09 02:29:17,985 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.133962 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:29:55,462 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 141.05 -4915.8 15459 -20375 -20375 -0.00083814 -0.00053336 0.00011429 7.943e+05 2024-05-09 02:30:12,139 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.146945 Performance: 66.131 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:30:18,131 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 138.97 -5118 15231 -20349 -20349 -0.00087624 -0.00093339 0.00030478 7.9452e+05 2024-05-09 02:30:34,391 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.160514 Performance: 66.134 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:30:40,725 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 138.6 -4990.5 15190 -20181 -20181 -0.0007048 -0.00053336 0.00052384 7.9467e+05 2024-05-09 02:30:56,610 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.160408 Performance: 66.136 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:31:02,703 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 140.1 -5028.1 15355 -20383 -20383 -0.00041907 -0.00030478 0.00091434 7.9483e+05 2024-05-09 02:31:18,291 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.156849 Performance: 66.138 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:31:24,953 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 138.54 -5448.5 15184 -20633 -20633 -0.00076195 -0.00064766 0.00053336 7.9497e+05 2024-05-09 02:31:43,057 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.157956 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-09 02:31:52,392 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 140.72 -5102 15423 -20525 -20525 -0.00076195 -0.00028573 0.00064766 7.9514e+05 2024-05-09 02:32:08,421 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.160688 Performance: 66.140 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:32:14,941 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 137.85 -5466 15108 -20574 -20574 -0.00036193 -0.00030478 0.00083814 7.9534e+05 2024-05-09 02:32:30,219 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.146522 Performance: 66.142 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:32:36,840 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 141.52 -4882.7 15511 -20393 -20393 -0.00080005 -0.00091434 0.000781 7.9555e+05 2024-05-09 02:32:52,927 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.152653 Performance: 66.144 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:32:59,902 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 140.46 -5124 15394 -20518 -20518 -0.00045717 -0.00056194 0.0007048 7.9573e+05 2024-05-09 02:33:15,490 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.147972 Performance: 66.146 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:33:23,319 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 138.72 -5336.5 15203 -20540 -20540 -0.00093339 -0.00051431 0.00064766 7.9587e+05 2024-05-09 02:33:39,341 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.149697 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:33:47,061 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 139.7 -5152.6 15311 -20464 -20464 -0.00038097 -0.00091434 0.00034288 7.9607e+05 2024-05-09 02:34:02,983 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.160375 Performance: 66.149 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:34:10,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 139.98 -5230 15342 -20572 -20572 -0.00060956 -0.00083814 0.00046669 7.9625e+05 2024-05-09 02:34:26,527 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.157290 Performance: 66.150 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:34:35,630 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 140.99 -5052.4 15452 -20505 -20505 -0.00032383 -0.0006667 0.00036193 7.964e+05 2024-05-09 02:34:51,378 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.150503 Performance: 66.151 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:34:58,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 139.42 -5179.1 15281 -20460 -20460 -0.00062861 -0.0006667 0.00041907 7.9658e+05 2024-05-09 02:35:14,646 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.147864 Performance: 66.153 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:35:21,838 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 139.57 -5385.6 15297 -20682 -20682 -0.00068575 -0.00072385 0.00060956 7.9681e+05 2024-05-09 02:35:37,364 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.156760 Performance: 66.154 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:35:52,134 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 140.64 -5027.2 15414 -20441 -20441 -0.00091434 -0.0010858 0.00024763 7.9704e+05 2024-05-09 02:36:08,704 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.144099 Performance: 66.151 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:36:29,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 138.41 -5277.9 15170 -20448 -20448 -0.00059051 -0.00080005 0.00064766 7.9724e+05 2024-05-09 02:36:45,029 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.156493 Performance: 66.146 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:36:51,686 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 138.84 -5251.5 15218 -20469 -20469 -0.000781 -0.00057146 0.00045717 7.9742e+05 2024-05-09 02:37:07,502 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.154854 Performance: 66.148 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:37:15,001 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 138.88 -5272.2 15222 -20494 -20494 -0.00047622 -0.00057146 0.00049527 7.9759e+05 2024-05-09 02:37:30,525 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.153718 Performance: 66.150 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:37:38,923 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 141.38 -5066.5 15496 -20562 -20562 -0.00049527 -0.00022858 0.00055241 7.9778e+05 2024-05-09 02:37:54,513 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.158104 Performance: 66.151 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:37:59,326 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 138.85 -5189.7 15218 -20408 -20408 -0.00024763 -0.00041907 0.00072861 7.9796e+05 2024-05-09 02:38:16,811 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.161903 Performance: 66.153 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:38:22,595 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 139.2 -5058.3 15256 -20315 -20315 -0.00055241 -0.00053336 0.00088576 7.9818e+05 2024-05-09 02:38:38,573 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.175513 Performance: 66.155 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:38:46,267 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 141.49 -5176 15507 -20683 -20683 -0.00050479 -0.00080005 0.00048574 7.9831e+05 2024-05-09 02:39:01,548 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.161692 Performance: 66.157 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:39:08,531 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 142.11 -4944.8 15576 -20521 -20521 -0.00037145 -0.00059051 0.0007048 7.9854e+05 2024-05-09 02:39:23,790 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.160583 Performance: 66.159 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:39:32,969 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 141.31 -5034.7 15488 -20523 -20523 -0.00076195 -0.00038097 0.00047622 7.9871e+05 2024-05-09 02:39:48,365 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.150166 Performance: 66.160 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:40:00,707 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 136.4 -5674.8 14950 -20625 -20625 -0.00056194 -0.00043812 0.00091434 7.989e+05 2024-05-09 02:40:17,791 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.148679 Performance: 66.158 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:40:38,268 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 139.64 -5261.2 15305 -20566 -20566 -0.00076195 -0.00075242 0.00064766 7.9905e+05 2024-05-09 02:40:54,102 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.156416 Performance: 66.153 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:41:01,794 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 141.5 -5497.1 15509 -21006 -21006 -0.00080005 -0.00030478 0.00083814 7.9922e+05 2024-05-09 02:41:17,504 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.164522 Performance: 66.154 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:41:24,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 141.53 -5182.3 15511 -20694 -20694 -0.00053336 -0.00076195 0.00060956 7.9948e+05 2024-05-09 02:41:39,725 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.168422 Performance: 66.156 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-09 02:41:47,091 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 139.92 -5182.1 15335 -20517 -20517 -0.00083814 -0.00083814 0.00055241 7.9965e+05 2024-05-09 02:42:02,441 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.169368 Performance: 66.158 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:42:09,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 138.83 -5508.4 15216 -20725 -20725 -0.00079052 -0.00068575 0.00026668 7.9981e+05 2024-05-09 02:42:24,436 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.165096 Performance: 66.161 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:42:30,421 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 140.52 -5425.2 15402 -20827 -20827 -0.00093339 -0.00034288 0.00059051 7.9998e+05 2024-05-09 02:42:45,330 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.162205 Performance: 66.164 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:42:51,278 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 141.29 -5014.2 15486 -20500 -20500 -0.0007048 -0.00038097 0.00095243 8.0017e+05 2024-05-09 02:43:08,832 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.148227 Performance: 66.165 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:43:17,378 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 141.32 -4851.5 15489 -20340 -20340 -0.00038097 -0.00080005 0.0006667 8.0033e+05 2024-05-09 02:43:33,553 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.143368 Performance: 66.166 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:43:41,424 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 139.1 -5449.9 15245 -20695 -20695 -0.00057146 -0.00041907 0.00087624 8.0049e+05 2024-05-09 02:43:56,803 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.146164 Performance: 66.167 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:44:13,270 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 140.07 -5175.1 15351 -20526 -20526 -0.00045717 -0.00080005 0.00060956 8.007e+05 2024-05-09 02:44:29,960 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.157723 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:44:51,433 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 139.96 -5171 15340 -20511 -20511 -0.00086672 -0.00094291 0.00052384 8.0085e+05 2024-05-09 02:45:07,707 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.158089 Performance: 66.157 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:45:15,119 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 139.51 -5241.2 15291 -20532 -20532 -0.00064766 -0.00062861 0.00059051 8.0102e+05 2024-05-09 02:45:30,574 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.161363 Performance: 66.159 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:45:37,798 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 139.92 -5220.6 15335 -20556 -20556 -0.00067623 -0.00055241 0.00053336 8.0122e+05 2024-05-09 02:45:53,442 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.154392 Performance: 66.161 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:46:00,414 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 140.16 -5135.1 15361 -20496 -20496 -0.000781 -0.00060956 0.00041907 8.0137e+05 2024-05-09 02:46:15,864 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.151212 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:46:22,115 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 141.07 -5116.5 15462 -20578 -20578 -0.00049527 -0.00060956 0.00082386 8.0157e+05 2024-05-09 02:46:37,845 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.157377 Performance: 66.165 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:46:44,243 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 142.83 -4499 15655 -20154 -20154 -0.00091434 -0.00058099 0.00072385 8.018e+05 2024-05-09 02:47:07,410 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.162240 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:47:13,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 140.31 -4878 15378 -20256 -20256 -0.00075242 -0.00059051 0.00034288 8.0193e+05 2024-05-09 02:47:29,398 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.158255 Performance: 66.165 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:47:34,396 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 139.39 -5048.1 15278 -20326 -20326 -0.00060956 -0.00049527 0.00080005 8.0213e+05 2024-05-09 02:47:52,301 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.160999 Performance: 66.167 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:47:58,117 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 139.48 -5088.7 15288 -20376 -20376 -0.00097148 -0.00030478 0.00080005 8.0234e+05 2024-05-09 02:48:13,335 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.153333 Performance: 66.170 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:48:19,613 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 140.57 -4647.9 15407 -20054 -20054 -0.00091434 -0.00022858 0.00062861 8.0249e+05 2024-05-09 02:48:35,373 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.155115 Performance: 66.172 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:48:46,540 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 141.63 -4550.1 15523 -20073 -20073 -0.00050479 -0.00059051 0.00060956 8.0268e+05 2024-05-09 02:49:02,498 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.156712 Performance: 66.172 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:49:23,469 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 139.66 -4973.2 15307 -20280 -20280 -0.00083814 -0.00055241 0.00045717 8.028e+05 2024-05-09 02:49:39,357 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.156170 Performance: 66.166 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:49:47,353 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 139.28 -5218.2 15265 -20484 -20484 -0.0003524 -0.00041907 0.00047622 8.0299e+05 2024-05-09 02:50:03,095 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.156559 Performance: 66.167 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:50:07,292 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 140.88 -4850.4 15441 -20291 -20291 -0.00087624 -0.00057146 0.00041907 8.0321e+05 2024-05-09 02:50:25,220 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.160787 Performance: 66.169 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:50:31,350 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 140.12 -4748.6 15358 -20106 -20106 -0.00038097 -0.00062861 0.00065718 8.0333e+05 2024-05-09 02:50:47,016 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.159240 Performance: 66.172 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:50:53,463 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 138.75 -4791.9 15207 -19999 -19999 -0.00011429 -0.00068575 0.00041907 8.0356e+05 2024-05-09 02:51:09,631 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.158264 Performance: 66.174 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-09 02:51:15,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 138.8 -4708.6 15213 -19922 -19922 -0.00051431 -0.00076195 0.00053336 8.0369e+05 2024-05-09 02:51:31,523 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.159586 Performance: 66.176 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:51:36,965 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 140.18 -4750.8 15363 -20114 -20114 -0.00049527 -0.00060956 0.00036193 8.0387e+05 2024-05-09 02:51:54,439 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.160609 Performance: 66.178 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:52:00,492 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 137.27 -5154.6 15045 -20200 -20200 -0.0006667 -0.00068575 0.00040002 8.0406e+05 2024-05-09 02:52:15,989 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.158780 Performance: 66.181 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:52:22,222 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 140.46 -4499.9 15395 -19894 -19894 -0.00064766 -0.00076195 0.00082862 8.0427e+05 2024-05-09 02:52:37,299 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.155444 Performance: 66.183 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:52:43,144 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 138.88 -4996 15221 -20217 -20217 -0.00049527 -0.00076195 0.00064766 8.0439e+05 2024-05-09 02:52:59,229 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.155823 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:53:19,336 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 139.85 -4982.2 15328 -20310 -20310 -0.00072385 -0.0010667 0.00015239 8.0456e+05 2024-05-09 02:53:35,047 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.153076 Performance: 66.180 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:53:51,015 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 140.06 -5019.4 15351 -20370 -20370 -0.00060956 -0.00051431 0.00026668 8.0474e+05 2024-05-09 02:54:06,795 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.154479 Performance: 66.177 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:54:11,653 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 140.29 -5110.4 15376 -20486 -20486 -0.00028573 -0.00038097 0.00060956 8.0491e+05 2024-05-09 02:54:29,772 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.151695 Performance: 66.179 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:54:35,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 137.16 -5322.7 15033 -20355 -20355 -0.00034288 -0.00076195 0.00063813 8.0513e+05 2024-05-09 02:54:51,538 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.154278 Performance: 66.181 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:54:59,022 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 139.86 -5082.1 15329 -20411 -20411 -0.00093339 -0.00040002 0.00068575 8.0526e+05 2024-05-09 02:55:14,645 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.148915 Performance: 66.183 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:55:20,925 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 139.51 -5151.9 15291 -20443 -20443 -0.00087624 -0.00064766 0.00057146 8.0545e+05 2024-05-09 02:55:36,381 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.149604 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:55:44,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 139.15 -5176 15251 -20427 -20427 -0.00030478 -0.0007048 0.00076195 8.0563e+05 2024-05-09 02:56:00,514 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.152469 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:56:07,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 141.67 -4790.2 15527 -20317 -20317 -0.00068575 -0.00094291 0.00053336 8.0585e+05 2024-05-09 02:56:22,268 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.149062 Performance: 66.189 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:56:32,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 140.7 -4973.7 15421 -20394 -20394 -0.00061908 -0.00085719 0.00063813 8.0601e+05 2024-05-09 02:56:47,588 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.157437 Performance: 66.189 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:56:55,770 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 141.49 -4568.8 15508 -20077 -20077 -0.00024763 -0.00060956 0.0007429 8.0626e+05 2024-05-09 02:57:13,029 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.163492 Performance: 66.190 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:57:33,170 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 136.82 -5163.6 14995 -20159 -20159 -0.000781 -0.00036193 0.0010667 8.064e+05 2024-05-09 02:57:49,247 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.137559 Performance: 66.184 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:58:02,678 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 139.97 -5033.2 15340 -20374 -20374 -0.00045717 -0.00049527 0.00045717 8.0654e+05 2024-05-09 02:58:18,927 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.151670 Performance: 66.182 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:58:28,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 140.39 -4731.2 15387 -20118 -20118 -0.000781 -0.00072385 0.00078576 8.0674e+05 2024-05-09 02:58:44,130 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.162571 Performance: 66.182 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:58:50,710 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 139.62 -5040.8 15302 -20343 -20343 -0.00059051 -0.00030478 0.00094291 8.0694e+05 2024-05-09 02:59:06,215 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.173617 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:59:20,380 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 140.7 -5127.2 15421 -20548 -20548 -0.00040002 -0.00072385 0.00080005 8.0714e+05 2024-05-09 02:59:36,316 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.152659 Performance: 66.182 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 02:59:40,669 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 140.43 -5049.1 15391 -20440 -20440 -0.0010667 -0.00080005 0.00072385 8.0732e+05 2024-05-09 02:59:58,683 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.150949 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:00:05,429 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 139.08 -5050.3 15243 -20293 -20293 -0.00091434 -0.00026668 0.00068575 8.0753e+05 2024-05-09 03:00:21,396 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.143810 Performance: 66.187 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:00:28,638 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 140.18 -4899.9 15364 -20264 -20264 -0.00047622 -0.00060956 -7.6195e-05 8.0771e+05 2024-05-09 03:00:44,104 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.151817 Performance: 66.188 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:00:50,384 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 139.24 -4896.3 15261 -20157 -20157 -0.00072385 -0.00062861 0.0007429 8.0793e+05 2024-05-09 03:01:05,982 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.153136 Performance: 66.191 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:01:12,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 140.15 -4707.6 15360 -20068 -20068 -0.00081909 -0.00068575 0.00022858 8.0806e+05 2024-05-09 03:01:28,383 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.149750 Performance: 66.193 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:01:52,584 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 141.05 -4798.5 15460 -20258 -20258 -0.00033335 -0.00089529 0.00017144 8.0823e+05 2024-05-09 03:02:08,545 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.152309 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:02:16,166 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 140.19 -5007.4 15365 -20373 -20373 -0.00034288 -0.00062861 0.00060956 8.0842e+05 2024-05-09 03:02:31,851 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.150312 Performance: 66.187 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:02:40,393 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 141.79 -4878 15540 -20418 -20418 -0.00045241 -0.00089053 0.00060956 8.0857e+05 2024-05-09 03:02:56,160 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.187768 Performance: 66.188 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:03:02,375 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 140.55 -5046.3 15405 -20451 -20451 -0.00043812 -0.00062861 0.0002143 8.0874e+05 2024-05-09 03:03:18,426 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.152612 Performance: 66.190 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:03:22,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 140.38 -5280.9 15386 -20666 -20666 -0.00045717 -0.00026668 0.00076195 8.0896e+05 2024-05-09 03:03:44,579 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.179761 Performance: 66.190 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-09 03:03:50,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 139.87 -5230.5 15330 -20561 -20561 -0.00038097 -0.00051431 0.00080005 8.0915e+05 2024-05-09 03:04:05,999 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.169371 Performance: 66.192 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:04:12,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 139.4 -5456.2 15279 -20735 -20735 -0.00045717 -0.00068575 0.00081909 8.0934e+05 2024-05-09 03:04:29,093 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.172030 Performance: 66.194 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:04:36,519 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 140.08 -5309.8 15353 -20663 -20663 -0.00045717 -0.00034288 0.00071433 8.0953e+05 2024-05-09 03:04:51,336 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.156637 Performance: 66.196 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:04:57,019 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 139.65 -5108.5 15306 -20415 -20415 -0.00049527 -0.00048574 0.00044764 8.0973e+05 2024-05-09 03:05:12,032 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.156519 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:05:16,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 138.99 -5347.1 15233 -20580 -20580 -0.00064766 -0.00064766 0.00040002 8.0994e+05 2024-05-09 03:05:34,259 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.153555 Performance: 66.201 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:05:56,482 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 140.18 -5002.9 15363 -20366 -20366 -0.00077147 -0.00064766 0.0003524 8.1017e+05 2024-05-09 03:06:12,439 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.158252 Performance: 66.195 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:06:23,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 140.85 -5030.6 15438 -20468 -20468 -0.00044764 -0.00088576 0.00064766 8.1035e+05 2024-05-09 03:06:38,805 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.147285 Performance: 66.194 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:06:45,290 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 141.08 -5183.4 15462 -20646 -20646 -0.00083814 -0.0007429 0.00076195 8.1055e+05 2024-05-09 03:07:00,707 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.162055 Performance: 66.197 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:07:06,970 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 141.02 -4931.3 15456 -20387 -20387 -0.00053336 -0.00041907 0.00064766 8.1075e+05 2024-05-09 03:07:22,938 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.158694 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:07:30,819 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 142.31 -4745.8 15598 -20344 -20344 -0.00076195 -0.00060956 0.00054289 8.1093e+05 2024-05-09 03:07:46,180 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.179884 Performance: 66.201 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:07:58,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 141.17 -4949.6 15473 -20422 -20422 -0.00034288 -0.00060003 0.00057146 8.111e+05 2024-05-09 03:08:17,206 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.149856 Performance: 66.198 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:08:23,528 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 139.71 -5100.5 15313 -20413 -20413 -0.00080005 -0.000781 0.0007048 8.1129e+05 2024-05-09 03:08:39,713 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.153996 Performance: 66.200 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:08:46,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 142.44 -4921.2 15612 -20533 -20533 -0.00053336 -0.00026668 0.00050479 8.1145e+05 2024-05-09 03:09:01,865 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.145787 Performance: 66.202 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:09:10,576 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 141.45 -4660.3 15503 -20163 -20163 -0.00040002 -0.0003905 0.00022858 8.1163e+05 2024-05-09 03:09:26,138 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.179848 Performance: 66.203 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:09:30,187 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 139.87 -4857.7 15330 -20187 -20187 -0.00067623 -0.0010096 0.00068575 8.1181e+05 2024-05-09 03:09:47,632 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.150873 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:10:11,560 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 139.77 -4905.5 15319 -20225 -20225 -0.00043812 -0.00053336 0.0007429 8.1201e+05 2024-05-09 03:10:27,618 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.159823 Performance: 66.198 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:10:33,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 139.74 -5169.3 15315 -20485 -20485 -0.00034288 -0.00064766 0.00076195 8.1213e+05 2024-05-09 03:10:49,498 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.152565 Performance: 66.200 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:10:55,177 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 139.89 -5155.4 15332 -20488 -20488 -0.00089529 -0.00053336 0.00026668 8.1228e+05 2024-05-09 03:11:11,186 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.152033 Performance: 66.203 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:11:18,114 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 141.55 -4744.4 15514 -20259 -20259 -0.000781 -0.00053336 0.00068575 8.1249e+05 2024-05-09 03:11:33,728 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.155370 Performance: 66.205 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:11:41,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 139.68 -5126.3 15309 -20435 -20435 -0.00095243 -0.00022858 0.00034288 8.1265e+05 2024-05-09 03:11:57,175 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.145102 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:12:03,846 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 138.25 -5068.7 15152 -20221 -20221 -0.00082862 -0.00032383 0.00056194 8.1284e+05 2024-05-09 03:12:19,565 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.154866 Performance: 66.208 ns/day 0.362 hours/ns 3.831 steps/s 2024-05-09 03:12:25,691 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 139.05 -5266.2 15240 -20506 -20506 -0.00043812 -0.00053336 0.00076195 8.1298e+05 2024-05-09 03:12:41,567 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.150819 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:12:47,090 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 140.79 -4818.4 15431 -20249 -20249 -0.00060003 -0.00040955 0.00053336 8.1322e+05 2024-05-09 03:13:02,959 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.157178 Performance: 66.213 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:13:10,965 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 139.7 -5183.2 15312 -20495 -20495 -0.00036193 -0.000781 0.00051431 8.134e+05 2024-05-09 03:13:27,257 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.162067 Performance: 66.214 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:13:34,888 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 139.15 -5465.4 15251 -20716 -20716 -0.00072385 -0.00047622 0.00064766 8.1359e+05 2024-05-09 03:13:50,524 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.162011 Performance: 66.216 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:14:14,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 139.96 -5163.5 15340 -20503 -20503 -0.0007048 -0.00045717 0.00088576 8.1383e+05 2024-05-09 03:14:31,738 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.152304 Performance: 66.207 ns/day 0.362 hours/ns 3.831 steps/s 2024-05-09 03:14:46,240 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 140.66 -5177.7 15416 -20594 -20594 -0.00087624 -0.00080005 0.00028573 8.1401e+05 2024-05-09 03:15:02,644 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.167729 Performance: 66.205 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-09 03:15:08,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 141.37 -5298.9 15494 -20793 -20793 -0.00080005 -0.00029525 0.00045717 8.142e+05 2024-05-09 03:15:23,297 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.164238 Performance: 66.208 ns/day 0.362 hours/ns 3.831 steps/s 2024-05-09 03:15:30,548 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 138.19 -5757.5 15146 -20903 -20903 -0.00091434 -0.00041907 0.00049527 8.144e+05 2024-05-09 03:15:46,168 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.196038 Performance: 66.209 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:15:53,456 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 138.75 -5523 15208 -20731 -20731 -0.00067623 -0.00097148 0.00054289 8.1459e+05 2024-05-09 03:16:09,381 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.173286 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:16:15,849 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 141.46 -5196.4 15504 -20700 -20700 -0.00049527 -0.00049527 0.00083814 8.1477e+05 2024-05-09 03:16:30,951 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.163110 Performance: 66.214 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:16:39,006 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 139.12 -5525.6 15248 -20773 -20773 -0.00080005 -0.00083814 0.00064766 8.1496e+05 2024-05-09 03:16:54,538 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.161829 Performance: 66.215 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:17:02,780 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 141.35 -5410.2 15492 -20902 -20902 -0.0003143 -0.00085719 0.00022858 8.1518e+05 2024-05-09 03:17:17,160 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.155150 Performance: 66.217 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:17:24,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 139.44 -5554.7 15283 -20838 -20838 -0.00045717 -0.00041907 0.00080005 8.154e+05 2024-05-09 03:17:40,237 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.154998 Performance: 66.219 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:17:45,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 138.49 -5655.5 15178 -20834 -20834 -0.000781 -0.00032383 0.00083814 8.1558e+05 2024-05-09 03:18:01,065 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.151340 Performance: 66.222 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:18:20,861 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 140.06 -5338.3 15351 -20689 -20689 -0.00099053 -0.00060956 0.00024763 8.1578e+05 2024-05-09 03:18:36,294 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.152055 Performance: 66.216 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:18:56,932 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 138.13 -5576.1 15140 -20716 -20716 -0.00085719 -0.00068575 0.00056194 8.1599e+05 2024-05-09 03:19:11,983 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.154146 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:19:16,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 142.2 -4827.7 15586 -20413 -20413 -0.00068575 -0.00095243 0.00053336 8.1621e+05 2024-05-09 03:19:33,515 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.158006 Performance: 66.214 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:19:40,180 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 141.35 -5115 15493 -20608 -20608 -0.0007048 -0.00076195 0.00083814 8.1636e+05 2024-05-09 03:19:55,588 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.152666 Performance: 66.216 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:19:59,458 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 139.84 -5369.5 15327 -20696 -20696 -0.00028573 -0.00049527 0.00053336 8.1662e+05 2024-05-09 03:20:16,892 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.153474 Performance: 66.219 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:20:23,551 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 138.45 -5448 15174 -20622 -20622 -0.0007429 -0.00053336 0.00048574 8.1679e+05 2024-05-09 03:20:38,935 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.154656 Performance: 66.221 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:20:45,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 137.1 -5740.6 15027 -20767 -20767 -0.00049527 -0.00055241 0.00047146 8.1692e+05 2024-05-09 03:21:00,748 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.165037 Performance: 66.223 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:21:07,111 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 140.28 -5040.1 15374 -20414 -20414 -0.00072385 -0.00045717 0.00060956 8.1714e+05 2024-05-09 03:21:22,531 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.156404 Performance: 66.226 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:21:30,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 139.67 -5227.4 15308 -20536 -20536 -0.00072385 -0.00060956 0.00028573 8.1734e+05 2024-05-09 03:21:46,470 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.155953 Performance: 66.227 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:21:53,534 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 141.21 -4888.4 15477 -20365 -20365 -0.0007429 -0.00060003 0.00049527 8.1755e+05 2024-05-09 03:22:09,013 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.158052 Performance: 66.229 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:22:21,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 140.86 -5273.7 15438 -20712 -20712 -0.0006667 -0.00038097 0.00063813 8.1766e+05 2024-05-09 03:22:36,601 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.159691 Performance: 66.228 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:22:58,027 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 140.46 -5008.8 15395 -20404 -20404 -0.00034288 -0.00079052 0.00080005 8.1786e+05 2024-05-09 03:23:14,442 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.161054 Performance: 66.221 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:23:20,725 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 138.42 -5265.2 15171 -20436 -20436 -0.00095243 -0.00030478 0.00060956 8.1798e+05 2024-05-09 03:23:37,133 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.161854 Performance: 66.223 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:23:44,697 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 139.56 -5214.3 15296 -20510 -20510 -0.00045717 -0.00049527 0.00041907 8.1819e+05 2024-05-09 03:24:00,438 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.165616 Performance: 66.225 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-09 03:24:06,880 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 140.03 -5034.3 15347 -20381 -20381 -0.00059051 -0.00057146 0.00064766 8.1837e+05 2024-05-09 03:24:22,952 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.166805 Performance: 66.227 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:24:29,408 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 141.98 -4692.4 15561 -20254 -20254 -0.00075242 -0.00049527 0.00064766 8.1862e+05 2024-05-09 03:24:45,430 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.165869 Performance: 66.229 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:24:50,485 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 140.46 -5150.2 15395 -20545 -20545 -0.00056194 -0.0006667 0.00052384 8.1873e+05 2024-05-09 03:25:07,871 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.157668 Performance: 66.231 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:25:15,217 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 139.48 -5227.8 15287 -20515 -20515 -0.00045717 -0.00087624 0.00041907 8.1892e+05 2024-05-09 03:25:30,726 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.155411 Performance: 66.233 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:25:37,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 139.61 -5348.3 15301 -20650 -20650 -0.00017144 -0.00052384 0.00026668 8.1908e+05 2024-05-09 03:25:53,813 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.155433 Performance: 66.234 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:25:58,404 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 138.56 -5300.1 15186 -20486 -20486 -0.00045717 -0.00047622 0.00034288 8.1926e+05 2024-05-09 03:26:16,528 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.165219 Performance: 66.236 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:26:22,251 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 138.67 -5496.8 15198 -20695 -20695 -0.000781 -0.00043812 0.00093339 8.1948e+05 2024-05-09 03:26:37,707 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.161874 Performance: 66.239 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:27:00,541 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 139.32 -5347.4 15269 -20617 -20617 -0.0004286 -0.00045717 0.0006667 8.1965e+05 2024-05-09 03:27:16,094 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.176315 Performance: 66.232 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:27:23,129 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 141.18 -5153.6 15474 -20627 -20627 -0.00080005 -0.00047622 0.00064766 8.1985e+05 2024-05-09 03:27:38,270 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.149991 Performance: 66.234 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:27:44,594 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 141.79 -4946.9 15540 -20487 -20487 -0.00034288 -0.00072385 0.00060956 8.2005e+05 2024-05-09 03:28:00,670 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.134496 Performance: 66.236 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:28:07,213 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 136.59 -5738.8 14970 -20709 -20709 -0.00075719 -0.00038097 0.00068575 8.2021e+05 2024-05-09 03:28:23,447 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.146384 Performance: 66.238 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:28:29,731 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 141.09 -4966.4 15464 -20430 -20430 -0.00030478 -0.00045717 0.00064766 8.2039e+05 2024-05-09 03:28:45,813 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.149825 Performance: 66.240 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:28:53,181 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 136.84 -5415.4 14998 -20414 -20414 -0.00047622 -0.00034288 0.00085719 8.2059e+05 2024-05-09 03:29:08,667 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.145114 Performance: 66.242 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:29:15,891 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 139.89 -5125 15332 -20458 -20458 -0.00047622 -0.00053336 0.00094291 8.2079e+05 2024-05-09 03:29:31,785 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.139722 Performance: 66.244 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:29:40,158 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 140.06 -5132.3 15351 -20484 -20484 -0.00022858 -0.00076195 0.00038097 8.2099e+05 2024-05-09 03:29:55,720 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.151530 Performance: 66.245 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:30:00,442 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 139.15 -5172.2 15251 -20424 -20424 -0.00055241 -0.00053336 0.0007048 8.2118e+05 2024-05-09 03:30:17,537 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.144767 Performance: 66.247 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:30:23,362 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 141.01 -5295.5 15455 -20750 -20750 -0.00051431 -0.00049527 0.00045717 8.2133e+05 2024-05-09 03:30:39,069 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.141544 Performance: 66.250 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:30:58,862 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 139.95 -5078.7 15338 -20417 -20417 -0.00049527 -0.00055241 0.00038097 8.2156e+05 2024-05-09 03:31:14,598 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.160017 Performance: 66.245 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:31:31,383 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 141 -5198.3 15454 -20653 -20653 -0.00064766 -0.00072385 0.00059051 8.2177e+05 2024-05-09 03:31:47,287 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.145030 Performance: 66.241 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:31:52,081 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 140.86 -5187.1 15438 -20625 -20625 -0.00058099 -0.0006667 0.00057146 8.2198e+05 2024-05-09 03:32:10,904 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.150438 Performance: 66.242 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-09 03:32:16,718 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 140.65 -5475.5 15416 -20891 -20891 -0.000781 -0.00030478 0.00060956 8.2215e+05 2024-05-09 03:32:32,635 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.145446 Performance: 66.245 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:32:39,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 140.85 -5397.7 15437 -20835 -20835 -0.00058575 -0.00060956 0.00076195 8.2233e+05 2024-05-09 03:32:57,727 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.149146 Performance: 66.245 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:33:03,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 139 -5201.1 15234 -20435 -20435 -0.00040002 -0.00068575 0.00080005 8.2255e+05 2024-05-09 03:33:20,323 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.141982 Performance: 66.247 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:33:27,235 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 139.97 -5644.7 15341 -20985 -20985 -0.00045717 -0.00030478 0.00045717 8.2268e+05 2024-05-09 03:33:43,004 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.143133 Performance: 66.249 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:33:50,701 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 138.63 -5518.8 15194 -20713 -20713 -0.00041907 -0.00060956 0.00091434 8.229e+05 2024-05-09 03:34:06,590 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.149043 Performance: 66.250 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:34:13,977 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 140.48 -5062.7 15397 -20460 -20460 -0.00045717 -0.00041907 0.00087624 8.2308e+05 2024-05-09 03:34:30,204 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.150166 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:34:36,578 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 143.08 -4670.8 15682 -20353 -20353 -0.00083814 -0.00072385 0.00049527 8.2326e+05 2024-05-09 03:34:52,883 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.136655 Performance: 66.254 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:34:58,659 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 137.88 -5410.4 15111 -20522 -20522 -0.00043812 -0.00051431 0.00085719 8.2344e+05 2024-05-09 03:35:14,940 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.149859 Performance: 66.256 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:35:20,095 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 140.62 -5070.3 15412 -20482 -20482 -0.00045717 -0.00049527 0.00081909 8.2361e+05 2024-05-09 03:35:38,039 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.146328 Performance: 66.258 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:35:44,269 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 140.09 -4883.4 15354 -20237 -20237 -0.00083814 -0.00068575 0.00055241 8.238e+05 2024-05-09 03:35:59,836 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.150051 Performance: 66.260 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:36:07,378 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 140.3 -4960 15377 -20337 -20337 -0.00060956 -0.00030478 0.00038097 8.2395e+05 2024-05-09 03:36:22,724 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.145722 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:36:37,754 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 140.21 -5085 15367 -20452 -20452 -0.00085719 -0.00038097 0.00077147 8.2412e+05 2024-05-09 03:36:54,339 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.165363 Performance: 66.259 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:37:16,793 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 139.19 -5149.4 15256 -20405 -20405 -0.00076195 -0.00049527 0.00049527 8.243e+05 2024-05-09 03:37:32,390 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.160541 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:37:40,078 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 140.19 -5252.7 15365 -20618 -20618 -0.00083338 -0.00072385 0.00077147 8.2446e+05 2024-05-09 03:37:55,660 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.153327 Performance: 66.254 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:38:02,804 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 140.37 -4861.2 15385 -20246 -20246 -0.00068575 -0.00032383 0.00064766 8.2464e+05 2024-05-09 03:38:18,680 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.156040 Performance: 66.255 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:38:24,946 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 140.95 -4880.7 15448 -20329 -20329 -0.00041907 -0.00072385 0.0004286 8.2484e+05 2024-05-09 03:38:40,755 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.161998 Performance: 66.257 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:38:48,706 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 140.04 -5189.2 15348 -20537 -20537 -0.0010572 -0.00040002 0.00062861 8.2502e+05 2024-05-09 03:39:03,786 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.152283 Performance: 66.259 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-09 03:39:10,633 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 139.94 -5101 15338 -20439 -20439 -0.00068575 -0.00068575 0.00080005 8.2525e+05 2024-05-09 03:39:26,452 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.161873 Performance: 66.261 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:39:32,710 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 138.1 -5563.6 15136 -20699 -20699 -0.00034288 -0.00040002 0.00023811 8.2541e+05 2024-05-09 03:39:48,245 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.162111 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:39:54,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 140.19 -5164.3 15365 -20530 -20530 -0.0006667 -0.00049527 0.00052384 8.2556e+05 2024-05-09 03:40:10,329 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.152036 Performance: 66.266 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:40:17,313 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 140.36 -5125.8 15384 -20510 -20510 -0.00043812 -0.00036193 0.00076195 8.2575e+05 2024-05-09 03:40:33,121 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.147009 Performance: 66.267 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:40:39,543 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 141.44 -4683.6 15502 -20185 -20185 -0.00083814 -0.00068575 0.00076195 8.2597e+05 2024-05-09 03:40:55,574 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.166534 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:41:16,808 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 137.56 -5195.2 15077 -20272 -20272 -0.00043812 -0.00091434 0.00038097 8.2617e+05 2024-05-09 03:41:32,305 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.164070 Performance: 66.264 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:41:42,198 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 137.88 -5273.2 15112 -20385 -20385 -0.00038097 -0.00062861 0.00041907 8.2636e+05 2024-05-09 03:41:57,597 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.156334 Performance: 66.264 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:42:04,293 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 141.25 -4654.3 15481 -20136 -20136 -0.00099053 -0.00087624 0.00090481 8.2659e+05 2024-05-09 03:42:20,168 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.151909 Performance: 66.266 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:42:25,932 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 141.68 -4872.1 15529 -20401 -20401 -0.00091434 -0.0007429 0.0007429 8.2673e+05 2024-05-09 03:42:41,208 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.166901 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:42:47,251 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 140.14 -4998.7 15360 -20358 -20358 -0.00075242 -0.00068575 0.00038097 8.2694e+05 2024-05-09 03:43:02,837 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.156686 Performance: 66.271 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:43:10,442 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 141.57 -4757.9 15517 -20275 -20275 -0.00060956 -0.00054289 0.00040002 8.2708e+05 2024-05-09 03:43:26,224 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.173801 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:43:33,001 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 142.11 -4702.4 15576 -20278 -20278 -0.0004286 -0.00085719 0.000781 8.2728e+05 2024-05-09 03:43:48,575 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.151261 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:43:54,428 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 140.1 -4890.8 15355 -20246 -20246 -0.00062861 -0.00057146 0.00019049 8.2748e+05 2024-05-09 03:44:10,104 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.143008 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:44:17,423 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 138.31 -4758.5 15159 -19917 -19917 -0.00053336 -0.00053336 0.00046669 8.2768e+05 2024-05-09 03:44:33,251 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.142330 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:44:44,260 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 140.21 -4850.7 15367 -20218 -20218 -0.00053336 -0.00060956 0.00052384 8.2782e+05 2024-05-09 03:45:02,094 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.142595 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:45:25,666 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 140.21 -4955.6 15367 -20323 -20323 -0.00076195 -0.00034288 0.00060956 8.2799e+05 2024-05-09 03:45:41,957 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.150080 Performance: 66.270 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:45:50,245 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 141.23 -4839.5 15479 -20318 -20318 -0.00076195 -0.0007429 0.00019049 8.2813e+05 2024-05-09 03:46:07,662 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.143988 Performance: 66.270 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:46:14,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 139.69 -5008.5 15310 -20318 -20318 -0.00053336 -0.00080005 0.00051431 8.2832e+05 2024-05-09 03:46:30,910 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.143611 Performance: 66.271 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:46:34,558 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 137.77 -4963.5 15100 -20063 -20063 -0.00068575 -0.0003524 0.00049527 8.2849e+05 2024-05-09 03:46:52,808 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.153207 Performance: 66.274 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:47:01,527 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 139.84 -5034.8 15326 -20361 -20361 -0.00060003 -0.00038097 0.00030478 8.2864e+05 2024-05-09 03:47:17,690 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.148780 Performance: 66.274 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:47:28,494 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 139.95 -4803.9 15339 -20143 -20143 -0.00041907 -0.0004286 0.00036193 8.2883e+05 2024-05-09 03:47:46,320 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.145593 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:47:51,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 139.69 -4863.6 15310 -20174 -20174 -0.00087624 -0.00076195 0.00049527 8.29e+05 2024-05-09 03:48:09,022 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.150090 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:48:16,152 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 137.64 -5203.8 15085 -20289 -20289 -0.00072385 -0.00087624 0.00053336 8.2915e+05 2024-05-09 03:48:31,724 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.157816 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:48:38,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 141.33 -4739.4 15490 -20229 -20229 -0.00051431 -0.00080005 0.00067623 8.2933e+05 2024-05-09 03:48:54,181 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.152496 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:49:00,722 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 139.54 -4946.2 15293 -20240 -20240 -0.00068575 -0.00064766 -0.00011429 8.2948e+05 2024-05-09 03:49:16,912 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.150325 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:49:37,693 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 138.98 -5195.5 15232 -20428 -20428 -0.000781 -0.00095243 -0.00026668 8.2965e+05 2024-05-09 03:49:53,556 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.146565 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:50:03,594 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 140.54 -4873.3 15403 -20277 -20277 -0.00057146 -0.00064766 0.0007429 8.2983e+05 2024-05-09 03:50:19,671 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.138335 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:50:25,379 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 139.43 -4895.7 15282 -20178 -20178 -0.00036193 -0.00076195 0.00072385 8.3001e+05 2024-05-09 03:50:41,364 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.153182 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:50:49,732 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 138.38 -5074.8 15166 -20241 -20241 -0.00051431 -0.00034288 0.00053336 8.3019e+05 2024-05-09 03:51:05,456 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.146139 Performance: 66.278 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:51:12,084 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 141.11 -4907.7 15466 -20374 -20374 -0.00038097 -0.00069052 0.00057146 8.3033e+05 2024-05-09 03:51:27,967 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.147480 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:51:34,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 142.31 -4930.2 15597 -20527 -20527 -0.00085719 -0.00085719 0.00091434 8.3051e+05 2024-05-09 03:51:50,864 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.145951 Performance: 66.282 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:51:57,446 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 140.55 -4884.3 15405 -20289 -20289 -0.00051431 -0.00040955 0.00040002 8.3074e+05 2024-05-09 03:52:13,416 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.152412 Performance: 66.284 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:52:19,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 140.33 -5096.5 15381 -20477 -20477 -0.0006667 -0.00028573 0.00059051 8.3095e+05 2024-05-09 03:52:34,755 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.147200 Performance: 66.286 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:52:41,562 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 140.99 -4882.7 15453 -20335 -20335 -0.00041907 -0.00078576 0.00053336 8.3115e+05 2024-05-09 03:52:57,311 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.152110 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:53:03,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 139.77 -4925.7 15319 -20245 -20245 -0.00059051 -0.00097148 0.00064766 8.3131e+05 2024-05-09 03:53:19,141 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.154964 Performance: 66.291 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:53:40,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 139.54 -5256.7 15294 -20551 -20551 -0.00022858 -0.00083814 0.00019049 8.3146e+05 2024-05-09 03:53:55,661 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.148372 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:54:12,947 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 139.46 -5232.7 15285 -20518 -20518 -0.00029525 -0.00040955 0.00062861 8.3166e+05 2024-05-09 03:54:29,150 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.159169 Performance: 66.281 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:54:35,870 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 138.68 -5428.2 15200 -20628 -20628 0.00015239 -0.00034288 0.00055241 8.3183e+05 2024-05-09 03:54:51,481 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.160600 Performance: 66.283 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:55:03,214 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 140.37 -5075 15384 -20459 -20459 -0.00060956 -0.00049527 0.00024763 8.3204e+05 2024-05-09 03:55:18,526 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.163262 Performance: 66.282 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:55:35,722 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 138 -5256.1 15125 -20381 -20381 -0.00029525 -0.00038097 0.00053336 8.3222e+05 2024-05-09 03:55:51,549 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.149103 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:55:59,965 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 141.11 -4980.8 15465 -20446 -20446 -0.00060956 -0.00049527 0.00061908 8.3238e+05 2024-05-09 03:56:16,086 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.170870 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:56:27,498 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 140.35 -4565 15382 -19947 -19947 -0.00053336 -0.00064766 -0.00040002 8.3263e+05 2024-05-09 03:56:45,777 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.150933 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:56:52,539 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 139.9 -5012.3 15333 -20346 -20346 -0.00053336 -0.00085719 0.00032383 8.3275e+05 2024-05-09 03:57:08,148 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.166527 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:57:14,188 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 140.67 -5079.5 15417 -20497 -20497 -0.00055241 -0.00076195 0.00017144 8.3293e+05 2024-05-09 03:57:29,471 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.151032 Performance: 66.282 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:57:44,710 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 140.63 -4734.4 15413 -20148 -20148 -0.0006667 -0.00022858 0.0007048 8.3313e+05 2024-05-09 03:58:05,138 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.161485 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:58:22,848 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 139.51 -4881.9 15290 -20172 -20172 -0.00049527 -0.00034288 0.00047622 8.333e+05 2024-05-09 03:58:38,734 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.162198 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:58:45,447 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 139.33 -5148.5 15270 -20419 -20419 -0.00051431 -0.0007429 0.00064766 8.3346e+05 2024-05-09 03:59:01,301 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.164830 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:59:07,461 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 140.4 -4971.1 15388 -20359 -20359 -0.00072385 -0.00063813 0.00048574 8.3363e+05 2024-05-09 03:59:22,900 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.155740 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-09 03:59:28,427 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 140.8 -4702.4 15432 -20134 -20134 -0.00060956 -0.00040002 0.00053336 8.3384e+05 2024-05-09 03:59:44,262 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.158217 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 03:59:48,900 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 140.54 -4862.9 15404 -20267 -20267 -0.00083814 -0.00080005 0.00057146 8.3399e+05 2024-05-09 04:00:04,899 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.163117 Performance: 66.283 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:00:15,688 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 142.75 -4805.3 15646 -20451 -20451 -0.00045717 -0.00072385 0.00076195 8.3415e+05 2024-05-09 04:00:31,417 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.162090 Performance: 66.282 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:00:37,474 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 140.05 -4839 15349 -20188 -20188 -0.00087624 -0.0007048 0.00053336 8.3432e+05 2024-05-09 04:00:53,358 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.157380 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:01:00,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 138.01 -4938.3 15126 -20064 -20064 -0.00039526 -0.00022858 0.00032383 8.3449e+05 2024-05-09 04:01:16,058 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.175204 Performance: 66.286 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:01:22,589 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 141.02 -4693.1 15456 -20149 -20149 -0.00055241 -0.00059051 0.00045717 8.3467e+05 2024-05-09 04:01:38,383 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.161888 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:01:45,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 140.78 -4679 15430 -20109 -20109 -0.00041907 -0.00049527 -0.00026668 8.348e+05 2024-05-09 04:02:00,857 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.155968 Performance: 66.290 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:02:07,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 141.02 -4627.5 15455 -20083 -20083 -0.00033335 -0.00056194 0.00037145 8.3501e+05 2024-05-09 04:02:23,052 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.158533 Performance: 66.292 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:02:27,996 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 138.55 -4761.2 15185 -19946 -19946 -0.0007048 -0.00060956 0.00041907 8.3518e+05 2024-05-09 04:02:44,232 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.155082 Performance: 66.295 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:02:49,580 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 140.86 -4849.9 15439 -20288 -20288 -0.00049527 -0.00099053 0.00040002 8.3531e+05 2024-05-09 04:03:05,168 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.157991 Performance: 66.298 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:03:11,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 138.79 -5111.4 15211 -20323 -20323 -0.00045717 -0.00053336 0.00026668 8.3546e+05 2024-05-09 04:03:27,535 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.150417 Performance: 66.300 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:03:33,068 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 139.49 -5050.1 15288 -20338 -20338 -0.00057146 -0.00050479 0.00028573 8.3565e+05 2024-05-09 04:03:49,892 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.155991 Performance: 66.302 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:04:10,054 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 140.55 -4619.1 15405 -20024 -20024 -0.00060956 -0.00045717 0.00073337 8.3582e+05 2024-05-09 04:04:37,000 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.158786 Performance: 66.291 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:04:42,972 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 136.88 -5211.3 15003 -20214 -20214 -0.00076195 -0.00045717 0.0003905 8.3594e+05 2024-05-09 04:04:58,713 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.162774 Performance: 66.293 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-09 04:05:03,426 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 141.85 -4729.3 15547 -20277 -20277 -0.00091434 -0.0006667 0.00072385 8.3618e+05 2024-05-09 04:05:18,962 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.165859 Performance: 66.296 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:05:25,895 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 142.17 -4759.7 15582 -20342 -20342 -0.00038097 -0.00087624 -0.00015239 8.3629e+05 2024-05-09 04:05:41,209 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.164441 Performance: 66.298 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:05:46,926 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 141.87 -4792.1 15549 -20341 -20341 -0.00053336 -0.00042383 0.00062384 8.3652e+05 2024-05-09 04:06:02,419 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.162167 Performance: 66.301 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:06:08,222 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 141.84 -4724.9 15546 -20271 -20271 -0.00045717 -0.00072385 0.00083814 8.3671e+05 2024-05-09 04:06:23,994 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.163349 Performance: 66.303 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:06:27,565 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 139.89 -4719 15332 -20051 -20051 -0.00064766 -0.00091434 0.00098101 8.3686e+05 2024-05-09 04:06:44,597 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.156401 Performance: 66.306 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:06:50,836 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 140.22 -4586.5 15368 -19955 -19955 -0.00047622 -0.00076195 0.00038097 8.3709e+05 2024-05-09 04:07:05,894 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.147801 Performance: 66.309 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:07:11,623 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 141.36 -4539.7 15493 -20033 -20033 -0.00083814 -0.00040002 0.00051431 8.3727e+05 2024-05-09 04:07:27,547 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.153135 Performance: 66.311 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:07:34,146 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 140.44 -4601.6 15392 -19994 -19994 -0.00083814 -0.00060956 0.00089529 8.3748e+05 2024-05-09 04:07:49,919 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.155610 Performance: 66.313 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:07:54,200 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 140.7 -4626.9 15421 -20048 -20048 -0.00043812 -0.00049527 0.00049527 8.3768e+05 2024-05-09 04:08:12,668 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.152398 Performance: 66.315 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:08:35,605 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 142.87 -4499.7 15659 -20159 -20159 -0.00033335 -0.00080957 0.00053336 8.3782e+05 2024-05-09 04:08:52,019 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.153462 Performance: 66.308 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:08:59,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 139.21 -4763.3 15258 -20021 -20021 -0.00060003 -0.00060956 0.00034288 8.3799e+05 2024-05-09 04:09:15,292 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.170151 Performance: 66.309 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:09:22,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 137.82 -5041.5 15105 -20147 -20147 -0.00040002 -0.00045717 0.00072385 8.3814e+05 2024-05-09 04:09:38,556 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.158869 Performance: 66.311 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-09 04:09:44,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 140.53 -4690.8 15402 -20093 -20093 -0.00080957 0.00026668 0.00026668 8.3829e+05 2024-05-09 04:10:00,317 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.156578 Performance: 66.313 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:10:04,787 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 139.35 -5063.1 15272 -20336 -20336 -0.00087624 -0.00052384 0.00041907 8.3846e+05 2024-05-09 04:10:22,684 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.161252 Performance: 66.315 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:10:28,389 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 140.57 -4746.5 15406 -20153 -20153 -0.00076195 -0.00038097 0.00060956 8.387e+05 2024-05-09 04:10:44,455 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.159192 Performance: 66.317 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:10:49,290 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 139.99 -4602.3 15343 -19945 -19945 -0.00034288 -0.00057146 0.00024763 8.3888e+05 2024-05-09 04:11:07,270 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.169246 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:11:12,630 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 140.33 -4597.4 15380 -19978 -19978 -0.00057146 -0.00057146 0.00049527 8.3902e+05 2024-05-09 04:11:28,197 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.167098 Performance: 66.322 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:11:33,211 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 142.68 -4266.1 15638 -19904 -19904 -0.00049527 -0.00077147 0.00048574 8.3923e+05 2024-05-09 04:11:49,136 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.166197 Performance: 66.325 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:11:55,369 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 139.65 -4764.4 15306 -20071 -20071 -0.00087624 -0.00041907 0.00068575 8.3937e+05 2024-05-09 04:12:10,755 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.166457 Performance: 66.327 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:12:30,156 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 138.72 -4934.5 15204 -20138 -20138 -0.00076195 -0.00049527 0.00081909 8.3952e+05 2024-05-09 04:12:45,728 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.154259 Performance: 66.322 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:13:04,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 138.65 -4980.8 15196 -20177 -20177 -0.00049527 -0.00019049 0.00068337 8.397e+05 2024-05-09 04:13:19,417 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.164215 Performance: 66.318 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:13:24,801 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 140.24 -4625 15370 -19995 -19995 -0.00058099 -0.00034288 -0.00022858 8.399e+05 2024-05-09 04:13:40,603 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.163803 Performance: 66.321 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:13:46,880 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 139.42 -4991 15280 -20271 -20271 -0.00063813 -0.00024763 0.00030478 8.4006e+05 2024-05-09 04:14:02,420 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.160384 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:14:08,726 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 138.92 -4922 15226 -20148 -20148 -0.00068575 -0.00064766 0.0010667 8.4023e+05 2024-05-09 04:14:24,168 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.165230 Performance: 66.326 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:14:29,315 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 141.88 -4754.1 15550 -20304 -20304 -0.00076195 -0.00050479 0.00037145 8.4041e+05 2024-05-09 04:14:44,557 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.159706 Performance: 66.329 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-09 04:14:51,224 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 139.25 -4669.9 15262 -19932 -19932 -0.00064766 -0.00060956 0.00049527 8.4064e+05 2024-05-09 04:15:07,589 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.167405 Performance: 66.330 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:15:14,167 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 136.94 -5261.2 15008 -20270 -20270 -0.00080005 -0.00047622 0.00011429 8.4079e+05 2024-05-09 04:15:29,561 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.151764 Performance: 66.332 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:15:35,316 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 139.55 -4955.3 15294 -20250 -20250 -0.00072385 -0.00071433 0.00083814 8.4095e+05 2024-05-09 04:15:50,614 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.149237 Performance: 66.335 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:15:56,785 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 139.03 -4854.7 15238 -20093 -20093 -0.00080005 -0.00041907 0.00022858 8.4113e+05 2024-05-09 04:16:12,223 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.151344 Performance: 66.338 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:16:18,170 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 141.82 -4446.2 15544 -19990 -19990 -0.00089529 -0.00081909 0.00041907 8.4126e+05 2024-05-09 04:16:33,963 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.152857 Performance: 66.340 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:16:54,773 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 140.28 -4734.9 15375 -20109 -20109 -0.00064766 -0.00057146 0.00053336 8.4148e+05 2024-05-09 04:17:10,259 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.162343 Performance: 66.334 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:17:19,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 140.92 -4808 15445 -20253 -20253 -0.00057146 -0.00058099 0.00080005 8.416e+05 2024-05-09 04:17:34,970 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.159288 Performance: 66.335 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:17:42,027 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 141.52 -4894.2 15511 -20405 -20405 -0.00033335 -0.00051431 0.00091434 8.4178e+05 2024-05-09 04:18:00,006 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.160910 Performance: 66.336 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:18:04,715 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 138.66 -4972.3 15197 -20169 -20169 -0.00051431 -0.00091434 0.00076195 8.4197e+05 2024-05-09 04:18:21,430 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.162596 Performance: 66.338 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:18:27,574 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 140.54 -5016.4 15404 -20420 -20420 -0.00076195 -0.00026668 0.00064766 8.4215e+05 2024-05-09 04:18:43,586 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.157741 Performance: 66.340 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:18:49,086 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 138.65 -4918 15197 -20115 -20115 -0.00045717 -0.00053336 0.00051431 8.4233e+05 2024-05-09 04:19:05,698 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.158360 Performance: 66.342 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:19:13,075 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 139.31 -4841.3 15268 -20109 -20109 -0.0006667 -0.00081909 0.00036193 8.4254e+05 2024-05-09 04:19:29,524 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.156563 Performance: 66.344 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:19:36,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 139.11 -4804.6 15246 -20051 -20051 -0.00095243 -0.00057146 0.00045717 8.4272e+05 2024-05-09 04:19:52,308 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.150157 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:19:58,012 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 139.38 -4698.9 15276 -19975 -19975 -0.00041907 -0.00030478 0.00072385 8.4293e+05 2024-05-09 04:20:13,837 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.153049 Performance: 66.348 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:20:17,997 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 140.03 -4432.3 15347 -19779 -19779 -0.00040002 3.8097e-05 0.0010096 8.431e+05 2024-05-09 04:20:35,805 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.152114 Performance: 66.350 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:21:01,996 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 140.4 -4596.4 15389 -19985 -19985 -0.00057146 -0.00030478 0.00060956 8.432e+05 2024-05-09 04:21:16,980 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.154638 Performance: 66.342 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:21:31,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 140.04 -4416.2 15349 -19765 -19765 -0.00038097 -0.00049527 -7.6195e-05 8.4336e+05 2024-05-09 04:21:47,619 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.161472 Performance: 66.339 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:21:53,645 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 138.31 -4805 15159 -19964 -19964 -0.00053336 -0.00053336 0.00067623 8.4357e+05 2024-05-09 04:22:09,634 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.153814 Performance: 66.341 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:22:17,415 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 138.43 -4991.5 15173 -20164 -20164 -0.00028573 -0.00068575 0.00064766 8.4372e+05 2024-05-09 04:22:33,487 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.160544 Performance: 66.343 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:22:39,488 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 141.64 -4618.7 15524 -20142 -20142 -0.00070956 -0.00038097 0.00044764 8.4389e+05 2024-05-09 04:22:54,948 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.154144 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:23:01,057 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 139.18 -5081.3 15254 -20335 -20335 -0.00055241 -0.00057146 0.00046669 8.4404e+05 2024-05-09 04:23:16,613 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.153962 Performance: 66.348 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:23:21,884 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 140.72 -4468.8 15423 -19892 -19892 -0.00047622 -0.00041907 0.00053336 8.4424e+05 2024-05-09 04:23:38,142 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.155428 Performance: 66.350 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:23:43,854 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 138.88 -4918.3 15222 -20140 -20140 -0.0007429 -0.00049527 0.0007048 8.4444e+05 2024-05-09 04:23:59,964 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.152894 Performance: 66.352 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:24:09,157 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 140.34 -4917.1 15382 -20299 -20299 -0.00081909 -0.00028573 0.00049527 8.4459e+05 2024-05-09 04:24:24,836 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.150608 Performance: 66.353 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:24:30,866 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 142.03 -4678.3 15567 -20245 -20245 -0.00057146 -0.00051431 0.00083814 8.4477e+05 2024-05-09 04:24:46,891 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.154976 Performance: 66.355 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:25:06,421 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 140.21 -4744.7 15367 -20111 -20111 -0.00068575 -0.00040002 0.00045717 8.4497e+05 2024-05-09 04:25:23,725 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.160331 Performance: 66.349 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:25:41,427 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 139.89 -4756.1 15332 -20088 -20088 -0.00050955 -0.00040955 0.00019049 8.4518e+05 2024-05-09 04:25:57,338 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.161811 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:26:04,770 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 140.8 -4610.8 15431 -20042 -20042 -0.00058099 -0.00019049 0.00091434 8.4534e+05 2024-05-09 04:26:20,609 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.159457 Performance: 66.347 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:26:26,469 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 138.69 -4976.3 15201 -20177 -20177 -0.00072385 -0.0007048 0.0007048 8.4554e+05 2024-05-09 04:26:42,384 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.166119 Performance: 66.349 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:26:48,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 139.03 -5169.1 15238 -20407 -20407 -0.00076195 -0.00068575 0.00091434 8.4571e+05 2024-05-09 04:27:04,175 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.164681 Performance: 66.351 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:27:10,420 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 139.27 -5128.1 15264 -20392 -20392 -0.00060956 7.6195e-05 0.00030478 8.4592e+05 2024-05-09 04:27:26,233 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.183402 Performance: 66.353 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:27:31,937 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 140.39 -4601.1 15387 -19988 -19988 -0.0007429 -0.00053336 0.00087624 8.4609e+05 2024-05-09 04:27:48,214 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.159817 Performance: 66.356 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:27:54,020 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 137.78 -4759 15101 -19860 -19860 -0.00030478 -0.00021906 0.00049527 8.4626e+05 2024-05-09 04:28:09,806 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.160218 Performance: 66.358 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:28:26,871 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 139.26 -4774.9 15263 -20038 -20038 -0.00053336 -0.00020954 0.00087624 8.4644e+05 2024-05-09 04:28:42,304 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.159170 Performance: 66.354 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:28:52,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 138.59 -4563.7 15190 -19754 -19754 -0.00065718 -0.00050479 0.00057146 8.4662e+05 2024-05-09 04:29:08,032 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.158493 Performance: 66.355 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:29:36,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 138.64 -4893.4 15195 -20089 -20089 -0.000781 -0.00045717 0.0006667 8.4678e+05 2024-05-09 04:29:51,640 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.157429 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:30:00,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 140.28 -4537.9 15375 -19913 -19913 -0.00038097 -0.00045717 0.00019049 8.4698e+05 2024-05-09 04:30:16,420 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.150927 Performance: 66.346 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-09 04:30:22,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 139.18 -4844.4 15254 -20099 -20099 -0.00093339 -0.00015239 0.0010286 8.4709e+05 2024-05-09 04:30:37,765 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.157316 Performance: 66.348 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:30:43,342 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 138.96 -4935.4 15230 -20165 -20165 -0.00090481 -0.00045717 0.00060956 8.4729e+05 2024-05-09 04:30:58,821 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.157660 Performance: 66.351 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:31:05,517 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 141.1 -4434.9 15465 -19900 -19900 -0.00063813 -0.00040002 0.00069528 8.4751e+05 2024-05-09 04:31:20,710 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.161011 Performance: 66.353 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:31:26,565 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 140.04 -4304.7 15349 -19653 -19653 -0.00038097 -0.00043812 0.00045717 8.4764e+05 2024-05-09 04:31:42,149 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.150420 Performance: 66.356 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:31:48,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 139.83 -4624.5 15326 -19950 -19950 -0.00033335 -0.00022858 0.00049527 8.4783e+05 2024-05-09 04:32:03,496 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.141858 Performance: 66.358 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:32:09,261 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 138.77 -4892.8 15209 -20102 -20102 -0.00049527 -0.00019049 0.00057146 8.4797e+05 2024-05-09 04:32:25,252 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.140303 Performance: 66.361 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:32:30,700 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 140.14 -4611.9 15360 -19972 -19972 -0.00039526 -0.00057146 0.00095243 8.4819e+05 2024-05-09 04:32:46,984 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.149107 Performance: 66.363 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:32:51,413 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 140.89 -4581.3 15442 -20023 -20023 -0.00060956 -0.00041907 0.00045717 8.4839e+05 2024-05-09 04:33:08,626 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.151912 Performance: 66.365 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:33:14,874 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 140.79 -4768.5 15431 -20200 -20200 -0.00045717 -0.00060956 0.00053336 8.4854e+05 2024-05-09 04:33:30,561 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.142515 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:33:50,889 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 141.53 -4401.4 15512 -19914 -19914 -0.00040955 7.6195e-05 0.0010096 8.487e+05 2024-05-09 04:34:06,832 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.151367 Performance: 66.362 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-09 04:34:14,141 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 141.16 -4904.3 15471 -20375 -20375 -0.00060956 -0.00057146 0.00072385 8.4884e+05 2024-05-09 04:34:29,350 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.151407 Performance: 66.364 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:34:36,491 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 141.06 -4749.1 15460 -20210 -20210 -0.00083814 -0.00049527 0.00087624 8.4905e+05 2024-05-09 04:34:51,583 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.142866 Performance: 66.366 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:34:57,648 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 140.2 -4885.3 15366 -20252 -20252 -0.00080005 -0.00032383 0.00056194 8.4922e+05 2024-05-09 04:35:13,475 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.142452 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:35:18,943 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 140.61 -4934.3 15411 -20345 -20345 -0.00080005 -0.00072385 0.00057146 8.4939e+05 2024-05-09 04:35:34,888 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.149418 Performance: 66.371 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:35:40,362 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 139.41 -4909.7 15279 -20189 -20189 -0.00088576 -0.00076195 0.00038097 8.4954e+05 2024-05-09 04:35:56,108 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.174562 Performance: 66.373 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:36:02,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 141.23 -4753.9 15479 -20233 -20233 -0.00038097 -0.00068575 0.00060956 8.4969e+05 2024-05-09 04:36:17,914 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.151430 Performance: 66.376 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:36:24,433 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 138.31 -5146.8 15158 -20305 -20305 -0.00062861 -0.00015239 0.00046669 8.4989e+05 2024-05-09 04:36:40,248 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.147053 Performance: 66.378 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:36:46,038 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 139.74 -4827.1 15315 -20142 -20142 -0.00077147 -0.00076195 0.00015239 8.5011e+05 2024-05-09 04:37:00,846 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.141231 Performance: 66.380 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:37:09,433 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 139.83 -4995.2 15326 -20321 -20321 -0.00022858 -0.00019049 0.00081909 8.5025e+05 2024-05-09 04:37:24,410 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.134651 Performance: 66.382 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:37:39,058 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 140.49 -4854.6 15398 -20253 -20253 -0.00034288 -0.00095243 0.00083814 8.5044e+05 2024-05-09 04:37:54,546 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.137870 Performance: 66.380 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:38:17,978 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 140.88 -5040.4 15441 -20481 -20481 -0.00076195 -0.00030478 0.00088576 8.5065e+05 2024-05-09 04:38:32,734 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.159124 Performance: 66.373 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:38:42,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 139.05 -5071.4 15240 -20311 -20311 -0.00076195 -0.00068575 0.0007048 8.5085e+05 2024-05-09 04:39:00,048 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.155684 Performance: 66.372 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:39:06,730 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 142.25 -4915.2 15590 -20506 -20506 -0.00060956 -0.00060956 0.00033335 8.5103e+05 2024-05-09 04:39:22,545 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.155148 Performance: 66.374 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:39:29,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 138.55 -5397.6 15186 -20583 -20583 -0.00083814 -0.00064766 0.00030478 8.512e+05 2024-05-09 04:39:46,200 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.192422 Performance: 66.376 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:39:51,756 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 138.96 -5393 15230 -20623 -20623 -0.00076195 -0.00028573 0.00091434 8.5142e+05 2024-05-09 04:40:07,925 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.166390 Performance: 66.378 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:40:14,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 139.9 -5398.5 15333 -20732 -20732 -0.00060956 -0.00026668 0.00041907 8.516e+05 2024-05-09 04:40:30,397 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.162918 Performance: 66.380 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-09 04:40:35,495 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 142.15 -5434.9 15580 -21015 -21015 -0.00087624 0 0.00064766 8.5179e+05 2024-05-09 04:40:51,153 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.158200 Performance: 66.383 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:40:57,264 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 140.28 -5546.9 15375 -20922 -20922 -0.00053336 -0.00029525 0.00091434 8.5202e+05 2024-05-09 04:41:12,369 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.167330 Performance: 66.385 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:41:19,261 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 136.99 -5680.5 15014 -20695 -20695 -0.00085719 -0.00019049 0.00028573 8.5221e+05 2024-05-09 04:41:34,129 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.155654 Performance: 66.387 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:41:46,012 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 140.21 -5237 15368 -20605 -20605 -0.00068575 -0.00087624 0.00022858 8.5242e+05 2024-05-09 04:42:01,970 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.150479 Performance: 66.386 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:42:22,697 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 141.53 -5028.9 15512 -20541 -20541 -0.00087624 0.00055241 0.00040002 8.5258e+05 2024-05-09 04:42:37,704 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.155508 Performance: 66.381 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:42:43,819 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 139.39 -5373.4 15277 -20651 -20651 -0.00064766 -0.00038097 0.00063813 8.5276e+05 2024-05-09 04:42:59,544 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.167813 Performance: 66.384 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:43:04,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 139.84 -5408.4 15327 -20736 -20736 -0.00054289 -0.00032383 0.00068575 8.5297e+05 2024-05-09 04:43:19,742 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.151693 Performance: 66.387 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:43:24,324 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 140.75 -5189.4 15426 -20616 -20616 -0.00080005 -0.00072385 0.00045717 8.5314e+05 2024-05-09 04:43:44,177 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.137991 Performance: 66.387 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:43:51,603 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 140.57 -5192.5 15407 -20599 -20599 -0.00093339 -0.00024763 0.00060956 8.5336e+05 2024-05-09 04:44:08,019 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.148600 Performance: 66.389 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-09 04:44:13,997 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 138.4 -5498.7 15169 -20667 -20667 -0.00021906 0.00053336 0.00041907 8.5353e+05 2024-05-09 04:44:31,180 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.149124 Performance: 66.390 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:44:37,403 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 140.01 -5378.7 15345 -20724 -20724 -0.0007048 -0.00043812 0.00030478 8.5371e+05 2024-05-09 04:44:53,553 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.147233 Performance: 66.392 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:44:59,377 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 140.06 -5464.4 15351 -20815 -20815 -0.00052384 -0.0007429 0.00068575 8.5389e+05 2024-05-09 04:45:16,207 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.159071 Performance: 66.394 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:45:20,253 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 141.77 -5046.2 15538 -20584 -20584 -0.00038097 -0.00081909 0.00057146 8.5407e+05 2024-05-09 04:45:37,944 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.144427 Performance: 66.396 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:45:43,985 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 141.05 -4862.3 15459 -20321 -20321 -0.00053336 -0.00038097 0.00050479 8.543e+05 2024-05-09 04:45:59,579 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.146024 Performance: 66.399 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:46:19,968 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 141.34 -5121.6 15491 -20612 -20612 -0.00085719 -0.00043812 0.00055241 8.5449e+05 2024-05-09 04:46:35,095 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.161915 Performance: 66.394 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:46:49,122 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 139.6 -5069.8 15300 -20370 -20370 -0.00045717 -0.00062861 0.00028573 8.5469e+05 2024-05-09 04:47:04,184 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.159154 Performance: 66.392 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:47:10,657 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 141.58 -4984.1 15517 -20501 -20501 -0.0010763 -0.00038097 0.00041907 8.5484e+05 2024-05-09 04:47:26,189 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.183433 Performance: 66.394 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:47:32,516 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 139.19 -5343.8 15255 -20599 -20599 -0.00084767 -0.00053336 0.00037145 8.5503e+05 2024-05-09 04:47:47,956 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.168521 Performance: 66.396 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-09 04:47:53,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 140 -5256.1 15344 -20600 -20600 -0.00068575 -0.00026668 0.00060956 8.5522e+05 2024-05-09 04:48:08,807 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.163462 Performance: 66.399 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:48:15,009 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 140.44 -5314 15393 -20707 -20707 -0.00068575 -0.00036193 0.00072385 8.5539e+05 2024-05-09 04:48:31,976 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.162175 Performance: 66.401 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:48:37,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 138.37 -5362.3 15166 -20528 -20528 -0.00038097 -0.00051431 0.00060956 8.5563e+05 2024-05-09 04:48:52,648 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.159231 Performance: 66.403 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:48:59,423 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 139.74 -5414.1 15316 -20730 -20730 -0.00051431 -0.00053336 0.00076195 8.5581e+05 2024-05-09 04:49:14,415 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.158719 Performance: 66.406 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:49:21,633 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 138.72 -5225 15204 -20429 -20429 -0.00064766 -0.00034288 0.00089529 8.5607e+05 2024-05-09 04:49:36,639 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.162572 Performance: 66.408 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:49:42,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 139.92 -5325.4 15336 -20661 -20661 -0.00045717 -0.00087624 0.00034288 8.5622e+05 2024-05-09 04:49:57,792 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.155072 Performance: 66.410 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:50:02,360 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 140.16 -5552.9 15362 -20915 -20915 -0.00040002 -0.00051431 0.0006667 8.5636e+05 2024-05-09 04:50:19,763 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.156785 Performance: 66.413 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:50:40,384 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 139.19 -5448.5 15255 -20704 -20704 -0.00091434 -0.00049527 0.00057146 8.5648e+05 2024-05-09 04:50:55,477 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.146782 Performance: 66.407 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:51:02,383 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 139.58 -5343.2 15298 -20642 -20642 -0.00083814 -0.00057146 0.00082862 8.5668e+05 2024-05-09 04:51:17,684 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.155515 Performance: 66.409 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:51:24,201 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 137.58 -5376.1 15079 -20455 -20455 -0.00057146 -0.00043812 0.0006667 8.5683e+05 2024-05-09 04:51:39,426 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.147640 Performance: 66.412 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:51:45,081 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 139.9 -5000.4 15333 -20334 -20334 -0.00087624 0.00032383 0.00081909 8.5701e+05 2024-05-09 04:52:00,789 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.157161 Performance: 66.414 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:52:07,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 140.41 -5128.3 15389 -20517 -20517 -0.00041907 -0.00060003 0.00072385 8.5723e+05 2024-05-09 04:52:23,375 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.155440 Performance: 66.416 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:52:31,525 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 140.14 -4891.9 15359 -20251 -20251 -0.00040955 -0.00045717 0.00080005 8.5737e+05 2024-05-09 04:52:46,745 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.158259 Performance: 66.417 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:52:56,113 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 141.3 -4670.7 15486 -20157 -20157 -0.00049527 0.00026668 0.00053336 8.5757e+05 2024-05-09 04:53:11,452 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.154560 Performance: 66.418 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:53:18,250 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 139.46 -5015 15285 -20300 -20300 -0.00036193 -0.00041907 0.00064766 8.5779e+05 2024-05-09 04:53:35,171 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.153355 Performance: 66.419 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:53:41,586 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 140.66 -4893.2 15416 -20309 -20309 -0.00057146 -0.00037145 0.00041907 8.5798e+05 2024-05-09 04:53:56,997 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.144048 Performance: 66.422 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:54:09,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 141.1 -4906.3 15465 -20371 -20371 -0.00068575 0.00022858 0.00057146 8.5815e+05 2024-05-09 04:54:25,374 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.158491 Performance: 66.420 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:54:50,351 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 140.11 -5197.6 15357 -20554 -20554 -0.00076195 -0.00038097 0.00087624 8.5837e+05 2024-05-09 04:55:06,559 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.157831 Performance: 66.412 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:55:15,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 138.79 -5236.1 15212 -20448 -20448 -0.00095243 -0.00053336 0.0007048 8.5852e+05 2024-05-09 04:55:30,559 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.159460 Performance: 66.413 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:55:36,862 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 139.1 -5080.4 15246 -20326 -20326 -0.00068575 0.00026668 0.00083814 8.5867e+05 2024-05-09 04:55:52,452 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.156462 Performance: 66.415 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-09 04:55:57,836 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 141.98 -4932.4 15562 -20494 -20494 -0.00053336 -1.9049e-05 0.00048574 8.5885e+05 2024-05-09 04:56:13,738 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.154428 Performance: 66.418 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:56:20,436 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 139.69 -5040.9 15310 -20351 -20351 -0.00060956 -0.0003143 0.00060956 8.5908e+05 2024-05-09 04:56:36,187 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.190530 Performance: 66.420 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:56:42,333 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 141.46 -4604.8 15504 -20109 -20109 -0.00038097 -0.00040002 0.00068575 8.5924e+05 2024-05-09 04:56:58,152 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.154314 Performance: 66.422 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:57:04,408 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 138.58 -5053.1 15188 -20242 -20242 -0.00064766 -0.0006667 0.00034288 8.594e+05 2024-05-09 04:57:20,288 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.156914 Performance: 66.424 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:57:26,238 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 139.74 -4892.5 15315 -20208 -20208 -0.00060956 -0.00044764 0.00080005 8.5961e+05 2024-05-09 04:57:41,403 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.155273 Performance: 66.427 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:57:47,603 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 140.06 -5055.1 15351 -20406 -20406 -0.00041907 -0.00036193 0.00045717 8.5975e+05 2024-05-09 04:58:03,162 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.152673 Performance: 66.429 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:58:08,553 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 140.63 -5224.6 15414 -20638 -20638 -0.00047622 -0.00041907 0.00059051 8.599e+05 2024-05-09 04:58:24,457 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.159956 Performance: 66.432 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:58:35,139 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 137.84 -5478.4 15107 -20586 -20586 -0.00066313 -0.00049527 0.00067623 8.6012e+05 2024-05-09 04:58:51,070 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.155013 Performance: 66.431 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:59:13,437 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 138.79 -5032 15211 -20243 -20243 -0.00060956 -0.00034288 0.00064766 8.6034e+05 2024-05-09 04:59:28,536 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.160215 Performance: 66.425 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:59:33,995 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 139.49 -5213.9 15288 -20502 -20502 -0.00053336 -0.00045717 0.00060956 8.6048e+05 2024-05-09 04:59:49,096 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.156329 Performance: 66.428 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 04:59:54,891 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 138.46 -5033.3 15176 -20209 -20209 -0.00045717 -0.00045717 0.00097148 8.6068e+05 2024-05-09 05:00:10,134 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.154437 Performance: 66.431 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 05:00:15,362 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 140.99 -4967.3 15453 -20420 -20420 -0.00049527 -0.00053336 0.00043812 8.6081e+05 2024-05-09 05:00:30,817 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.150352 Performance: 66.433 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:00:43,134 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 140.92 -5138.3 15445 -20583 -20583 -0.0007048 -0.00062861 0.00060956 8.61e+05 2024-05-09 05:00:58,795 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.149551 Performance: 66.432 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 05:01:06,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 141.54 -5187.1 15513 -20700 -20700 -0.00093339 -0.00045717 0.00060956 8.6114e+05 2024-05-09 05:01:21,632 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.150926 Performance: 66.434 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:01:33,794 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 139.98 -5495 15342 -20837 -20837 -0.0005286 -0.00024763 0.00038097 8.6134e+05 2024-05-09 05:01:49,270 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.150405 Performance: 66.433 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:01:55,274 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 140.14 -5292.9 15360 -20652 -20652 -0.00047622 -3.8097e-05 0.00092386 8.6155e+05 2024-05-09 05:02:10,772 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.143232 Performance: 66.436 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:02:16,918 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 142.19 -4946.3 15584 -20531 -20531 -0.00047622 -7.6195e-05 0.00041907 8.6174e+05 2024-05-09 05:02:33,096 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.159832 Performance: 66.438 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:02:42,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 140.46 -5303.4 15395 -20698 -20698 -0.00055241 -0.00031907 0.00053336 8.6196e+05 2024-05-09 05:02:58,191 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.150237 Performance: 66.438 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:03:18,103 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 138.32 -5685.5 15160 -20845 -20845 -0.0003524 -0.00015239 0.00080005 8.6213e+05 2024-05-09 05:03:33,694 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.160241 Performance: 66.433 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:03:39,809 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 140.61 -5317.3 15411 -20728 -20728 -0.0007429 -0.00013334 0.00030478 8.6233e+05 2024-05-09 05:04:00,169 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.151110 Performance: 66.433 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-09 05:04:06,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 139.8 -5404.1 15322 -20726 -20726 -0.00049527 -0.00015239 0.00032859 8.625e+05 2024-05-09 05:04:21,991 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.157127 Performance: 66.435 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:04:27,681 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 142.04 -5478.4 15567 -21046 -21046 -0.00087624 0.00045717 0.00075719 8.627e+05 2024-05-09 05:04:43,812 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.155567 Performance: 66.437 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:04:50,299 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 139.25 -5846.8 15262 -21109 -21109 -0.00050479 -0.00017144 0.00060956 8.6287e+05 2024-05-09 05:05:06,625 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.153835 Performance: 66.439 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:05:13,333 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 139.8 -5603.9 15322 -20926 -20926 -0.00055241 0.00013334 0.0010286 8.6312e+05 2024-05-09 05:05:28,906 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.155450 Performance: 66.441 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:05:35,626 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 140.15 -5601.1 15361 -20962 -20962 -0.00040002 0.00068575 0.00022858 8.6333e+05 2024-05-09 05:05:51,154 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.153681 Performance: 66.443 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:05:57,498 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 138.35 -5903.2 15164 -21067 -21067 -0.00043812 -9.5243e-06 0.00064766 8.6347e+05 2024-05-09 05:06:12,545 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.142835 Performance: 66.445 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:06:18,360 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 141.78 -5276.1 15539 -20815 -20815 -0.00053336 -0.00030478 0.00080005 8.637e+05 2024-05-09 05:06:33,851 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.148937 Performance: 66.448 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:06:39,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 141.52 -5436.4 15511 -20948 -20948 -0.00045717 -0.00055241 0.00068575 8.6387e+05 2024-05-09 05:06:54,465 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.152184 Performance: 66.451 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:07:17,231 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 139.75 -5803.4 15317 -21121 -21121 -0.00060956 -0.00015239 0.00091434 8.6411e+05 2024-05-09 05:07:32,528 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.150793 Performance: 66.444 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:07:46,952 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 141.19 -5298.7 15475 -20774 -20774 -0.00033335 -0.0007048 0.00049527 8.643e+05 2024-05-09 05:08:02,229 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.141127 Performance: 66.442 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:08:09,781 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 137.75 -5738.2 15097 -20835 -20835 -0.00049527 7.6195e-05 0.00064766 8.6451e+05 2024-05-09 05:08:25,431 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.138630 Performance: 66.444 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:08:32,110 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 143.24 -5101.5 15699 -20801 -20801 -0.00060956 0.00040002 0.00064766 8.647e+05 2024-05-09 05:08:47,894 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.138203 Performance: 66.446 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:08:54,545 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 140.64 -5405.2 15414 -20819 -20819 -0.00062861 0.00041907 0.00049527 8.6483e+05 2024-05-09 05:09:10,030 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.152105 Performance: 66.448 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:09:15,956 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 142.8 -5432 15651 -21083 -21083 -0.00076195 -0.00022858 0.00032383 8.6504e+05 2024-05-09 05:09:31,664 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.152077 Performance: 66.450 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:09:38,497 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 140.66 -5848.2 15417 -21265 -21265 -0.00047622 -0.00036669 0.00091434 8.6525e+05 2024-05-09 05:09:53,921 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.146383 Performance: 66.452 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:10:00,463 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 140.29 -5366.4 15376 -20743 -20743 -0.00087624 -0.00028573 0.00022858 8.6551e+05 2024-05-09 05:10:15,600 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.140009 Performance: 66.454 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:10:33,574 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 139.27 -5416.9 15264 -20681 -20681 -0.00060956 0 0.00068575 8.6571e+05 2024-05-09 05:10:48,193 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.145999 Performance: 66.451 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:10:54,671 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 140.57 -5183.5 15406 -20590 -20590 -0.00052384 -0.00053336 0.00087624 8.6587e+05 2024-05-09 05:11:10,263 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.154050 Performance: 66.453 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:11:34,959 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 139.98 -5235.3 15342 -20577 -20577 -0.00041907 -0.00011905 0.00076195 8.6603e+05 2024-05-09 05:11:50,306 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.151370 Performance: 66.446 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:12:05,336 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 139.75 -5566.7 15317 -20884 -20884 -0.00095243 -0.00026668 0.00080005 8.6621e+05 2024-05-09 05:12:20,804 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.135380 Performance: 66.443 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:12:28,296 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 141.88 -5236.9 15550 -20787 -20787 -0.00045717 -0.00045717 0.00060956 8.6641e+05 2024-05-09 05:12:43,502 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.137760 Performance: 66.445 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:13:00,965 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 139.78 -5324.2 15320 -20644 -20644 -0.00041907 -0.0006667 0.00045717 8.6656e+05 2024-05-09 05:13:17,786 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.157423 Performance: 66.441 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:13:25,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 138.07 -5505.4 15132 -20638 -20638 -0.00076195 9.5243e-06 0.00053336 8.6672e+05 2024-05-09 05:13:41,252 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.153217 Performance: 66.442 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:13:46,210 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 141.47 -5006.2 15506 -20512 -20512 -0.00060956 -0.00040955 0.00026668 8.6688e+05 2024-05-09 05:14:04,710 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.152008 Performance: 66.443 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:14:10,947 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 139.61 -5347.8 15301 -20649 -20649 -0.00067147 -0.00051431 0.00041907 8.6708e+05 2024-05-09 05:14:26,386 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.150162 Performance: 66.446 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:14:32,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 138.1 -5484.3 15136 -20620 -20620 -0.00087624 -0.00045717 0.00022858 8.6731e+05 2024-05-09 05:14:49,479 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.152796 Performance: 66.447 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:14:55,332 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 138.68 -5335.2 15199 -20535 -20535 -0.00076195 -0.0003143 0.00045717 8.6748e+05 2024-05-09 05:15:11,834 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.157120 Performance: 66.449 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:15:18,048 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 140.09 -5153.5 15354 -20508 -20508 -0.00019049 0.00019049 0.00068575 8.6768e+05 2024-05-09 05:15:33,580 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.154204 Performance: 66.451 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:16:01,493 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 140.13 -5147.8 15358 -20506 -20506 -0.00055241 -0.0007048 0.00095243 8.6787e+05 2024-05-09 05:16:16,872 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.150366 Performance: 66.442 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:16:25,753 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 140.11 -5074.5 15356 -20431 -20431 -0.00053336 -0.00022858 0.00019049 8.6806e+05 2024-05-09 05:16:41,280 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.151440 Performance: 66.443 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:16:47,794 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 139.83 -5204.2 15325 -20529 -20529 -0.00029525 -0.00022858 0.00079052 8.6823e+05 2024-05-09 05:17:03,323 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.145769 Performance: 66.445 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:17:09,831 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 141.09 -4884.3 15464 -20348 -20348 -0.00049527 -0.00049527 0.00050479 8.6844e+05 2024-05-09 05:17:25,444 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.148060 Performance: 66.447 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:17:35,104 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 140.25 -4969.1 15371 -20340 -20340 -0.00067147 -0.00033335 0.00024763 8.6864e+05 2024-05-09 05:17:50,895 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.150022 Performance: 66.447 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:17:57,910 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 141.7 -5024.6 15530 -20555 -20555 -0.0007429 0.00011429 0.00087624 8.6882e+05 2024-05-09 05:18:14,204 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.154817 Performance: 66.449 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-09 05:18:18,498 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 141.83 -5018.2 15545 -20563 -20563 -0.00032383 -0.00045717 0.00057146 8.69e+05 2024-05-09 05:18:36,600 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.158056 Performance: 66.451 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:18:43,669 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 140.47 -5133.4 15396 -20529 -20529 -0.00053336 -0.00019049 0.00034288 8.6918e+05 2024-05-09 05:18:59,565 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.151775 Performance: 66.452 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:19:07,066 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 140.97 -4956.4 15451 -20407 -20407 -0.00076195 -0.00030478 0.00038097 8.6937e+05 2024-05-09 05:19:22,574 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.154711 Performance: 66.454 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:19:28,614 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 139.68 -5178.9 15309 -20488 -20488 -0.00041907 -0.00038097 0.00083814 8.6956e+05 2024-05-09 05:19:44,029 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.147722 Performance: 66.456 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:19:49,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 141.68 -4872 15528 -20400 -20400 -0.00054289 0.00043812 0.00081909 8.6978e+05 2024-05-09 05:20:05,865 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.161020 Performance: 66.458 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:20:25,912 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 139.51 -5170.8 15291 -20462 -20462 -0.00045717 7.6195e-05 0.00069528 8.6993e+05 2024-05-09 05:20:41,423 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.159211 Performance: 66.453 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:20:53,530 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 138.68 -5164.7 15199 -20364 -20364 -0.00068575 0.00045717 0.00051431 8.7011e+05 2024-05-09 05:21:09,519 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.159291 Performance: 66.452 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:21:14,004 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 138.89 -5507.6 15222 -20730 -20730 -0.00059051 0.00019049 0.00076195 8.703e+05 2024-05-09 05:21:31,803 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.154642 Performance: 66.454 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:21:39,880 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 141.01 -4697.3 15455 -20152 -20152 -0.00052384 -0.00015239 0.00080005 8.705e+05 2024-05-09 05:21:56,053 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.167636 Performance: 66.455 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:22:02,377 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 137.84 -5202 15107 -20309 -20309 -0.00053336 9.5243e-05 0.00076195 8.7064e+05 2024-05-09 05:22:17,838 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.146874 Performance: 66.457 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:22:23,849 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 140.01 -5236 15345 -20581 -20581 -0.0009691 -0.00034288 0.00093339 8.7085e+05 2024-05-09 05:22:38,795 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.139189 Performance: 66.460 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:22:44,622 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 141.74 -4843 15535 -20378 -20378 -0.00022858 -0.00064766 0.00068575 8.71e+05 2024-05-09 05:22:59,752 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.142181 Performance: 66.463 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:23:04,213 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 139.57 -5114.4 15297 -20411 -20411 -0.00055241 -0.0010286 0.0007048 8.7113e+05 2024-05-09 05:23:20,896 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.149975 Performance: 66.465 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:23:27,757 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 140.48 -4980.7 15397 -20377 -20377 -0.00044764 -0.00038097 0.00067623 8.7131e+05 2024-05-09 05:23:42,642 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.150927 Performance: 66.468 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:23:49,500 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 140.62 -4940.6 15412 -20352 -20352 -0.00036193 -0.00052384 0.00085719 8.715e+05 2024-05-09 05:24:04,843 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.150163 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:24:23,340 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 140.03 -4774.4 15348 -20122 -20122 -0.00082862 -0.00049527 0.00059051 8.7167e+05 2024-05-09 05:24:38,268 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.143122 Performance: 66.466 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:24:58,996 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 140.26 -5204.3 15372 -20577 -20577 -0.00038097 0.00038097 0.00080005 8.7186e+05 2024-05-09 05:25:13,272 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.153894 Performance: 66.461 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:25:17,339 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 141.49 -4773.1 15508 -20281 -20281 -0.00076195 9.5243e-05 0.00057146 8.7201e+05 2024-05-09 05:25:33,623 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.137350 Performance: 66.464 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:25:39,580 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 142.84 -4909.9 15655 -20565 -20565 -0.00057146 -7.6195e-05 0.00097148 8.722e+05 2024-05-09 05:25:54,122 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.136523 Performance: 66.467 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-09 05:25:59,646 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 138.01 -5194.1 15126 -20320 -20320 -0.00034288 0.00043812 0.00055241 8.7237e+05 2024-05-09 05:26:14,321 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.143307 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:26:22,258 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 141.72 -5337.1 15532 -20870 -20870 -0.00043812 0.00040002 0.00076195 8.7248e+05 2024-05-09 05:26:39,267 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.148164 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:26:45,697 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 139.96 -5238.3 15340 -20578 -20578 -1.9049e-05 -0.00030478 0.0007048 8.7271e+05 2024-05-09 05:27:00,516 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.150526 Performance: 66.473 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:27:05,706 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 140.4 -5295.1 15388 -20683 -20683 -0.0007048 0.00047622 0.00062861 8.7286e+05 2024-05-09 05:27:20,259 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.142496 Performance: 66.476 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:27:25,694 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 139.72 -5307.4 15313 -20620 -20620 -0.00053336 0.00052384 0.00038097 8.7307e+05 2024-05-09 05:27:39,994 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.143872 Performance: 66.479 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:27:45,674 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 141.92 -4927.1 15555 -20482 -20482 -0.00040002 -0.00019049 0.00026192 8.7329e+05 2024-05-09 05:27:59,629 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.141790 Performance: 66.483 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-09 05:28:05,814 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 138.74 -5283.2 15207 -20490 -20490 -0.00051431 -0.00038097 0.00072385 8.735e+05 2024-05-09 05:28:19,825 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.146170 Performance: 66.486 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:28:23,922 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 139.4 -4887 15279 -20166 -20166 -0.00072385 -0.00062861 0.00072385 8.7364e+05 2024-05-09 05:28:39,248 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.137333 Performance: 66.489 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:28:44,612 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 141.1 -4705.3 15465 -20170 -20170 -0.00045717 0.00019049 0.00060956 8.7387e+05 2024-05-09 05:28:58,580 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.135842 Performance: 66.493 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:29:04,012 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 141.77 -4811.4 15539 -20350 -20350 -0.00091434 0.00015239 0.000781 8.7404e+05 2024-05-09 05:29:17,987 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.137473 Performance: 66.496 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:29:24,750 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 137.11 -5439.8 15027 -20467 -20467 -0.00043336 0.00010477 0.00076195 8.7422e+05 2024-05-09 05:29:38,489 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.136366 Performance: 66.499 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:29:44,281 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 139.12 -5317.7 15248 -20565 -20565 -0.00046669 -0.00043812 0.00038097 8.7439e+05 2024-05-09 05:30:00,274 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.139399 Performance: 66.501 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:30:07,539 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 140.08 -5164.9 15352 -20517 -20517 -0.00024763 -0.00038097 0.00059051 8.7458e+05 2024-05-09 05:30:21,719 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.141542 Performance: 66.504 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:30:25,945 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 140.46 -4944.6 15394 -20339 -20339 -0.00080005 -0.00053336 0.00034288 8.7482e+05 2024-05-09 05:30:41,802 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.143305 Performance: 66.507 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:31:05,104 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 140.93 -5036.2 15446 -20483 -20483 -0.00049527 -0.00013334 0.00048574 8.7497e+05 2024-05-09 05:31:19,419 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.133331 Performance: 66.501 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:31:33,730 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 140.11 -5342.7 15356 -20699 -20699 -0.00045717 -0.00040002 0.00034288 8.7518e+05 2024-05-09 05:31:47,582 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.146021 Performance: 66.499 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-09 05:31:51,071 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 141.25 -5200.8 15482 -20682 -20682 -0.00081909 0.00041907 0.00049527 8.7532e+05 2024-05-09 05:32:06,697 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.144540 Performance: 66.503 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:32:15,124 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 140.29 -5701.7 15376 -21078 -21078 -0.00026668 -0.00022858 0.00099053 8.7551e+05 2024-05-09 05:32:30,322 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.133265 Performance: 66.504 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:32:36,289 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 139.39 -5754.1 15277 -21031 -21031 -0.00043812 -0.00030478 0.00080005 8.7569e+05 2024-05-09 05:32:50,818 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.133594 Performance: 66.507 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:32:56,816 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 140.02 -5254.4 15347 -20601 -20601 -0.00059051 0.00034288 0.0003905 8.7594e+05 2024-05-09 05:33:11,949 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.132098 Performance: 66.510 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:33:18,296 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 140.82 -5415.5 15435 -20850 -20850 -0.0007429 0.00045717 0.00045717 8.761e+05 2024-05-09 05:33:32,485 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.131736 Performance: 66.513 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:33:38,088 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 138.73 -5399.6 15205 -20604 -20604 -0.00053336 0.00022858 0.00087624 8.7635e+05 2024-05-09 05:33:52,326 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.133560 Performance: 66.516 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:33:58,110 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 140.43 -5433.9 15391 -20825 -20825 -0.00068575 0.00022858 0.00053336 8.7651e+05 2024-05-09 05:34:12,221 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.131501 Performance: 66.519 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:34:18,646 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 138.74 -5393.1 15206 -20599 -20599 -0.00099053 0.00049527 0.00076195 8.7673e+05 2024-05-09 05:34:33,009 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.132142 Performance: 66.522 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:34:38,861 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 142.52 -4738.9 15620 -20359 -20359 -0.00038097 -0.00045717 0.00056194 8.7694e+05 2024-05-09 05:34:52,733 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.132048 Performance: 66.525 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:35:13,699 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 139.56 -5033.1 15296 -20329 -20329 -0.0010667 -1.9049e-05 0.00053336 8.7708e+05 2024-05-09 05:35:27,662 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.149206 Performance: 66.520 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:35:44,158 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 141.04 -4685 15458 -20143 -20143 -0.00057146 -0.00055241 0.00038097 8.7729e+05 2024-05-09 05:36:00,171 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.138815 Performance: 66.517 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-09 05:36:05,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 139.24 -5144.9 15260 -20405 -20405 -0.00095243 0.00034288 0.00068575 8.7745e+05 2024-05-09 05:36:19,395 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.137285 Performance: 66.520 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:36:25,834 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 141.36 -4832.4 15493 -20326 -20326 -0.00045717 -0.00053336 0.00045717 8.7767e+05 2024-05-09 05:36:40,303 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.136573 Performance: 66.523 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:36:45,218 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 140.36 -4708.1 15384 -20092 -20092 -0.00038097 0.00015239 0.00072385 8.7787e+05 2024-05-09 05:36:59,674 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.143410 Performance: 66.527 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:37:05,365 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 141.78 -4578 15539 -20117 -20117 -0.00063813 0.00030478 0.00068575 8.7804e+05 2024-05-09 05:37:20,007 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.139296 Performance: 66.529 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:37:24,911 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 138.03 -5271.2 15129 -20400 -20400 -0.00076195 -0.00041907 0.00041907 8.7817e+05 2024-05-09 05:37:39,036 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.151135 Performance: 66.533 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:37:45,654 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 139.97 -4893.4 15341 -20234 -20234 -0.00064766 0.00017144 0.00064766 8.7835e+05 2024-05-09 05:38:00,334 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.145306 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-09 05:38:05,277 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 141.29 -4691.8 15485 -20177 -20177 -0.00060003 -0.0003143 0.00062861 8.7852e+05 2024-05-09 05:38:19,311 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.136654 Performance: 66.539 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:38:23,820 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 140.62 -5016.8 15413 -20429 -20429 -0.00043812 -0.00030478 0.00083814 8.7869e+05 2024-05-09 05:38:39,063 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.141954 Performance: 66.542 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:38:44,894 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 138.76 -5042.6 15208 -20251 -20251 -0.00026668 -0.00036193 0.00041907 8.7887e+05 2024-05-09 05:38:59,388 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.142041 Performance: 66.545 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:39:05,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 140.07 -4849 15352 -20201 -20201 -0.00059051 -0.00060956 0.00097148 8.7904e+05 2024-05-09 05:39:19,017 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.140371 Performance: 66.549 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:39:25,172 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 138.04 -4978.7 15130 -20108 -20108 0 -0.00055241 0.00068575 8.7928e+05 2024-05-09 05:39:39,268 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.138904 Performance: 66.552 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:39:54,227 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 140.29 -4838.4 15376 -20214 -20214 -0.00068575 -3.8097e-05 0.00022858 8.7947e+05 2024-05-09 05:40:17,571 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.134721 Performance: 66.545 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:40:25,084 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 138.02 -5115.8 15127 -20243 -20243 -0.00060003 -0.00049527 0.00068575 8.7967e+05 2024-05-09 05:40:39,283 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.134088 Performance: 66.547 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:40:45,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 139.03 -5210 15238 -20448 -20448 -0.00043812 7.6195e-05 0.00087624 8.7986e+05 2024-05-09 05:40:59,502 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.144274 Performance: 66.550 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-09 05:41:04,365 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 139.18 -4962.9 15254 -20217 -20217 -0.00038097 -0.00045717 0.00053336 8.8002e+05 2024-05-09 05:41:18,265 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.138248 Performance: 66.554 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:41:22,140 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 140.65 -4914.2 15416 -20330 -20330 -0.00068575 -3.8097e-05 0.00053336 8.8021e+05 2024-05-09 05:41:37,769 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.136909 Performance: 66.558 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:41:42,526 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 140.52 -4713.3 15401 -20114 -20114 -0.00049527 -0.00058099 0.00060956 8.8044e+05 2024-05-09 05:41:56,895 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.147344 Performance: 66.561 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:42:01,133 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 141.01 -5088.4 15455 -20543 -20543 -0.00076195 -0.00085719 0.00060956 8.8056e+05 2024-05-09 05:42:19,574 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.147833 Performance: 66.563 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:42:25,775 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 139.96 -5121.1 15339 -20460 -20460 -0.00048574 -0.00057146 0.00034288 8.8078e+05 2024-05-09 05:42:39,587 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.142007 Performance: 66.566 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:42:43,291 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 139.99 -4833.9 15343 -20177 -20177 -0.00021906 -0.00046669 0.00080957 8.8099e+05 2024-05-09 05:43:01,655 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.138544 Performance: 66.568 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:43:09,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 137.96 -5246 15120 -20366 -20366 0.00015239 -0.00076195 0.00053336 8.8112e+05 2024-05-09 05:43:22,804 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.137759 Performance: 66.571 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:43:33,561 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 138.52 -5032.2 15182 -20214 -20214 -0.00053336 -0.00043812 0.00036193 8.8132e+05 2024-05-09 05:43:48,777 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.137213 Performance: 66.571 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:44:08,812 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 140.95 -4928.6 15448 -20376 -20376 -0.00064766 -0.00040955 0.00036669 8.8145e+05 2024-05-09 05:44:22,419 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.138599 Performance: 66.567 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:44:34,765 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 140.87 -4871.2 15440 -20311 -20311 -9.5243e-05 -0.00038097 0.00053336 8.8164e+05 2024-05-09 05:44:48,676 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.136793 Performance: 66.566 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:44:54,353 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 139.37 -5076.3 15275 -20351 -20351 -0.00041907 -0.00051431 0.00083814 8.818e+05 2024-05-09 05:45:08,275 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.141472 Performance: 66.570 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-09 05:45:14,335 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 140.29 -4703.9 15376 -20080 -20080 -0.00034288 -0.00053336 0.0011334 8.8198e+05 2024-05-09 05:45:28,278 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.140802 Performance: 66.573 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-09 05:45:39,070 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 143.64 -4572.8 15743 -20316 -20316 -0.00022858 -0.00041907 0.00059051 8.8219e+05 2024-05-09 05:45:52,679 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.131832 Performance: 66.574 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-09 05:46:00,034 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 140.69 -5144.4 15420 -20564 -20564 -0.00036193 -0.00068575 0.00081909 8.8232e+05 2024-05-09 05:46:14,130 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.134238 Performance: 66.576 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-09 05:46:19,747 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 140.44 -4949 15392 -20341 -20341 -0.00049527 -0.00086672 0.00049527 8.8249e+05 2024-05-09 05:46:33,798 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.133549 Performance: 66.579 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-09 05:46:39,634 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 138.84 -5354.4 15217 -20571 -20571 -0.00060956 -0.00022858 0.00041907 8.8263e+05 2024-05-09 05:46:53,432 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.137619 Performance: 66.583 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-09 05:46:59,115 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 141.26 -4957.5 15482 -20440 -20440 -0.00043812 -0.00059051 0.000781 8.8284e+05 2024-05-09 05:47:12,899 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.138055 Performance: 66.586 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-09 05:47:18,281 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 141.02 -4885.1 15456 -20341 -20341 -0.0010286 -0.00013334 0.00057146 8.8304e+05 2024-05-09 05:47:31,958 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.136491 Performance: 66.590 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:47:36,882 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 139.71 -4849.1 15312 -20161 -20161 -0.00055241 -0.00034288 0.00089529 8.8322e+05 2024-05-09 05:47:50,489 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.136446 Performance: 66.593 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:47:56,832 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 139.16 -4884.8 15252 -20137 -20137 -0.00072385 -0.00038097 0.00079528 8.834e+05 2024-05-09 05:48:10,299 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.134961 Performance: 66.597 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:48:16,132 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 140 -4476.2 15344 -19820 -19820 -0.00045717 0.00028573 0.00026668 8.8358e+05 2024-05-09 05:48:29,359 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.133478 Performance: 66.600 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:48:50,473 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 140.35 -4833.1 15382 -20215 -20215 -0.00043812 -0.00081909 0.00053336 8.8373e+05 2024-05-09 05:49:03,984 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.134058 Performance: 66.596 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:49:15,321 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 141.58 -4828.6 15518 -20346 -20346 -0.00036193 -0.00049527 0.00045717 8.8393e+05 2024-05-09 05:49:28,465 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.132340 Performance: 66.596 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:49:34,148 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 141.26 -4868.1 15483 -20351 -20351 -0.0003524 -0.00059051 0.0006667 8.841e+05 2024-05-09 05:49:47,494 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.133728 Performance: 66.600 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:49:52,657 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 140.11 -4655.6 15356 -20012 -20012 -0.00049527 -0.00030478 0.0012572 8.8429e+05 2024-05-09 05:50:08,550 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.131733 Performance: 66.603 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-09 05:50:13,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 138.35 -4805.8 15163 -19969 -19969 -0.00064766 -0.00097148 0.00048574 8.8446e+05 2024-05-09 05:50:27,074 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.133095 Performance: 66.606 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:50:33,218 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 139.19 -4876.5 15256 -20132 -20132 -0.00047622 -0.00041907 0.00045717 8.8462e+05 2024-05-09 05:50:46,582 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.132326 Performance: 66.610 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:50:52,612 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 138.7 -5259.2 15201 -20460 -20460 -0.00080005 -0.00076195 0.00054289 8.8476e+05 2024-05-09 05:51:06,094 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.152344 Performance: 66.613 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:51:12,750 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 140.81 -4878 15433 -20311 -20311 -0.0007048 -0.00068575 0.00096196 8.8496e+05 2024-05-09 05:51:26,589 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.132917 Performance: 66.616 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:51:34,359 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 139.97 -4958.2 15340 -20299 -20299 -0.00045717 -0.00072385 0.00095243 8.851e+05 2024-05-09 05:51:47,920 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.132632 Performance: 66.618 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:51:53,651 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 137.71 -5152.8 15093 -20246 -20246 -0.0007048 -0.00016191 0.0004286 8.8531e+05 2024-05-09 05:52:06,939 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.131986 Performance: 66.622 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:52:13,597 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 141.21 -4768.4 15477 -20245 -20245 -0.00072385 0.00022858 0.0010667 8.8553e+05 2024-05-09 05:52:27,046 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.131872 Performance: 66.625 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:52:40,192 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 141.88 -4820.8 15550 -20371 -20371 -0.00083814 -0.00072385 0.00076195 8.8571e+05 2024-05-09 05:52:59,460 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.131289 Performance: 66.622 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:53:19,763 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 141.47 -4778.7 15506 -20284 -20284 -0.00053336 -0.00038097 0.00064766 8.859e+05 2024-05-09 05:53:33,310 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.132258 Performance: 66.617 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:53:38,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 142.95 -4722.6 15668 -20390 -20390 -0.00045717 -0.00064766 0.00053336 8.8607e+05 2024-05-09 05:53:52,179 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.132885 Performance: 66.621 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-09 05:53:56,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 141.27 -4633.9 15483 -20117 -20117 -0.00034288 -0.00049527 0.0007048 8.8626e+05 2024-05-09 05:54:12,600 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.131109 Performance: 66.624 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:54:19,359 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 138.95 -4678.3 15229 -19907 -19907 -0.00026668 -0.00040955 0.00055241 8.8648e+05 2024-05-09 05:54:32,588 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.132821 Performance: 66.627 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:54:41,782 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 139.8 -4925.7 15322 -20248 -20248 -0.00057146 -0.00076195 0.00034288 8.8664e+05 2024-05-09 05:54:54,977 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.132873 Performance: 66.629 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:55:03,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 140.25 -4588.2 15371 -19959 -19959 -0.00076195 -0.00055241 0.00065718 8.8689e+05 2024-05-09 05:55:16,594 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.132140 Performance: 66.631 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:55:21,794 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 140.75 -4545.4 15426 -19972 -19972 -0.00091434 -0.00045717 0.00038097 8.8702e+05 2024-05-09 05:55:35,783 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.134485 Performance: 66.635 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:55:42,090 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 141.1 -4697.3 15464 -20162 -20162 -0.00047384 -0.00016191 0.00040002 8.8718e+05 2024-05-09 05:55:55,269 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.132210 Performance: 66.638 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-09 05:56:00,906 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 139.11 -4776.6 15247 -20024 -20024 -0.00066194 -7.6195e-05 0.000781 8.8744e+05 2024-05-09 05:56:14,064 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.131341 Performance: 66.642 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:56:19,422 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 137.77 -5091.5 15099 -20191 -20191 -0.00030478 -0.00068575 0.00087624 8.8758e+05 2024-05-09 05:56:34,434 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.131337 Performance: 66.645 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:56:40,643 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 139.45 -4975.3 15284 -20259 -20259 -0.00022858 -0.00026668 0.00055241 8.8775e+05 2024-05-09 05:56:54,119 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.131671 Performance: 66.648 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:57:15,313 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 140.2 -4933.6 15366 -20300 -20300 -0.00060956 -0.00034288 0.00060956 8.8791e+05 2024-05-09 05:57:28,480 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.132765 Performance: 66.644 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:57:40,321 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 142.51 -4608.4 15619 -20228 -20228 -0.00045717 -0.00060956 0.00046669 8.8804e+05 2024-05-09 05:57:53,627 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.132143 Performance: 66.644 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:57:59,704 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 136.93 -5340.5 15008 -20349 -20349 -0.00083814 -0.00040955 0.00060956 8.8825e+05 2024-05-09 05:58:12,845 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.131011 Performance: 66.647 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:58:24,754 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 140.91 -4817.7 15444 -20261 -20261 -0.00087624 -0.00051431 0.00045717 8.8842e+05 2024-05-09 05:58:38,963 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.130954 Performance: 66.647 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:58:45,329 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 140.38 -4855.5 15386 -20242 -20242 -0.00038097 3.8097e-05 0.00022858 8.886e+05 2024-05-09 05:58:58,841 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.132458 Performance: 66.650 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:59:04,753 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 138.21 -5126.9 15148 -20275 -20275 -0.00046669 -0.00090481 0.00091434 8.8881e+05 2024-05-09 05:59:18,164 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.132249 Performance: 66.654 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:59:25,887 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 141.63 -4583.9 15523 -20107 -20107 -0.00046669 -0.00030478 0.000781 8.8902e+05 2024-05-09 05:59:39,320 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.130982 Performance: 66.656 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-09 05:59:45,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 141.94 -4621.3 15556 -20178 -20178 -0.00034288 -0.00053336 0.00032383 8.8914e+05 2024-05-09 05:59:58,991 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.131173 Performance: 66.660 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:00:04,760 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 136.51 -5373.4 14962 -20335 -20335 -0.00093339 -0.00029525 0.00045717 8.8929e+05 2024-05-09 06:00:18,219 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.131054 Performance: 66.663 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:00:24,725 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 140.35 -4679.5 15383 -20062 -20062 -0.0007048 -0.00047622 0.00061908 8.8947e+05 2024-05-09 06:00:38,118 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.131965 Performance: 66.666 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:00:44,141 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 140.24 -4745.2 15370 -20115 -20115 -0.00068575 -0.00046669 0.00065718 8.8969e+05 2024-05-09 06:00:57,987 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.132574 Performance: 66.669 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:01:04,625 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 141.2 -4834.1 15475 -20309 -20309 -0.00076195 -7.6195e-05 0.00071433 8.8984e+05 2024-05-09 06:01:17,992 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.133258 Performance: 66.672 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:01:23,239 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 139.19 -5133.2 15255 -20388 -20388 -0.00034288 -1.9049e-05 0.00053336 8.8998e+05 2024-05-09 06:01:36,850 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.131272 Performance: 66.676 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:01:59,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 140.4 -4786.4 15388 -20175 -20175 -0.00091434 -7.6195e-05 0.00041907 8.9018e+05 2024-05-09 06:02:13,498 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.132368 Performance: 66.670 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:02:23,890 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 140.51 -4930.7 15400 -20331 -20331 -0.0006667 -0.00049527 0.00087624 8.9033e+05 2024-05-09 06:02:38,429 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.132430 Performance: 66.671 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:02:44,054 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 142.32 -4669.9 15599 -20269 -20269 -0.00040002 -0.00030478 0.00040002 8.9052e+05 2024-05-09 06:03:03,139 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.132557 Performance: 66.672 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-09 06:03:08,583 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 141.36 -5073.9 15494 -20567 -20567 -0.00026668 -0.00028573 0.00080005 8.9065e+05 2024-05-09 06:03:21,706 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.132118 Performance: 66.675 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:03:28,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 141.33 -4900.5 15490 -20391 -20391 -0.00068575 -0.00053336 0.00076195 8.9085e+05 2024-05-09 06:03:42,178 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.131355 Performance: 66.678 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:03:45,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 142.51 -4923.4 15620 -20543 -20543 -0.00083814 -0.00044764 0.00053336 8.9104e+05 2024-05-09 06:04:00,966 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.130949 Performance: 66.682 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:04:05,992 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 140.59 -5148 15409 -20557 -20557 -0.00072385 -0.00038097 0.00076195 8.9118e+05 2024-05-09 06:04:19,583 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.131553 Performance: 66.686 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:04:25,945 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 140.56 -4885.1 15405 -20290 -20290 -0.0006667 -0.00062861 0.00030478 8.9135e+05 2024-05-09 06:04:39,466 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.131427 Performance: 66.689 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-09 06:04:45,229 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 139.13 -5261.4 15248 -20510 -20510 -0.00028573 -0.0007429 0.00045717 8.9156e+05 2024-05-09 06:04:58,736 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.131952 Performance: 66.692 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:05:05,008 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 139.52 -4896.4 15292 -20188 -20188 -0.00053336 -0.00038097 0.0006667 8.9179e+05 2024-05-09 06:05:18,466 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.132524 Performance: 66.695 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:05:23,741 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 140.69 -4947.4 15420 -20368 -20368 -0.00080005 -0.00045717 0.00037145 8.9193e+05 2024-05-09 06:05:37,337 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.132132 Performance: 66.699 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:05:45,642 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 138.68 -5211.9 15200 -20412 -20412 -0.00053336 -0.00083814 0.00099053 8.9214e+05 2024-05-09 06:05:58,939 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.133250 Performance: 66.701 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:06:19,273 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 141.74 -4551.7 15535 -20087 -20087 -0.00068575 -0.00052384 0.00091434 8.9233e+05 2024-05-09 06:06:32,598 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.131775 Performance: 66.697 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:06:39,757 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 140.55 -4700.5 15404 -20105 -20105 -0.00037145 -0.00041907 0.00068575 8.9254e+05 2024-05-09 06:06:53,306 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.132349 Performance: 66.700 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:06:58,587 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 141.43 -4655.2 15501 -20156 -20156 -0.00091434 -8.5719e-05 0.00049527 8.927e+05 2024-05-09 06:07:11,984 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.132227 Performance: 66.704 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:07:15,638 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 138.08 -4925.8 15134 -20060 -20060 -0.00065718 -0.00050479 0.00049527 8.9291e+05 2024-05-09 06:07:30,421 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.130944 Performance: 66.708 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-09 06:07:36,101 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 139.71 -4800.5 15312 -20113 -20113 -0.00068575 -0.00088576 0.00068099 8.9304e+05 2024-05-09 06:07:49,409 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.134832 Performance: 66.711 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-09 06:07:55,529 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 142.43 -4816.4 15610 -20427 -20427 -0.00027621 -0.00024763 0.00041907 8.9325e+05 2024-05-09 06:08:08,799 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.133986 Performance: 66.715 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-09 06:08:14,634 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 138.82 -5253.3 15215 -20469 -20469 -0.00045717 -0.00060956 0.00080005 8.9346e+05 2024-05-09 06:08:27,998 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.131884 Performance: 66.718 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-09 06:08:34,513 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 139.93 -4791.1 15336 -20127 -20127 -0.00054765 -0.00059051 0.00026668 8.936e+05 2024-05-09 06:08:47,777 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.132673 Performance: 66.721 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-09 06:08:53,734 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 142.77 -4522.3 15648 -20170 -20170 -0.00053336 -0.00032383 0.00045717 8.9381e+05 2024-05-09 06:09:07,440 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.133940 Performance: 66.724 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-09 06:09:14,170 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 141.2 -4722.9 15476 -20199 -20199 -0.00045717 -0.00021906 0.00053336 8.9399e+05 2024-05-09 06:09:27,628 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.133454 Performance: 66.727 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:09:33,521 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 143.33 -4674 15710 -20383 -20383 -0.00043812 -0.00045717 0.00089529 8.9421e+05 2024-05-09 06:09:48,953 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.132148 Performance: 66.730 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:09:55,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 139.79 -5090.1 15321 -20411 -20411 -0.00051431 -0.00030478 0.00053336 8.944e+05 2024-05-09 06:10:08,516 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.133902 Performance: 66.733 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:10:28,965 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 140.85 -4739.3 15437 -20176 -20176 -0.00085719 -0.00072385 0.00049527 8.9458e+05 2024-05-09 06:10:42,259 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.131676 Performance: 66.729 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:10:55,111 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 139.83 -4909.7 15326 -20235 -20235 -0.00091434 -0.00072385 0.00033335 8.9472e+05 2024-05-09 06:11:08,480 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.130846 Performance: 66.729 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:11:14,468 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 141.82 -4723.6 15543 -20267 -20267 -0.00045717 -0.00043336 0.00083814 8.9494e+05 2024-05-09 06:11:27,809 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.131820 Performance: 66.732 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:11:38,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 140.37 -5133 15385 -20518 -20518 -0.00053336 0 0.00068575 8.951e+05 2024-05-09 06:11:51,460 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.132047 Performance: 66.733 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:11:55,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 139.51 -4815 15291 -20106 -20106 -0.00053336 -0.00064766 0.00081909 8.9529e+05 2024-05-09 06:12:11,928 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.132491 Performance: 66.736 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:12:18,060 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 139.62 -5110.8 15303 -20413 -20413 -0.00089529 -0.00068575 0.0007429 8.9542e+05 2024-05-09 06:12:31,518 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.133086 Performance: 66.739 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:12:38,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 141.08 -5070.1 15463 -20533 -20533 -0.0006667 -0.00049527 0.00049527 8.9561e+05 2024-05-09 06:12:51,594 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.132765 Performance: 66.742 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-09 06:12:57,397 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 141.43 -5208.6 15501 -20710 -20710 -0.00064766 5.7146e-05 0.00045717 8.958e+05 2024-05-09 06:13:10,932 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.132722 Performance: 66.746 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-09 06:13:15,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 141.09 -5118.9 15463 -20582 -20582 -0.00059051 -0.00057146 0.00081909 8.9598e+05 2024-05-09 06:13:32,052 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.133199 Performance: 66.748 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-09 06:13:38,914 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 140.67 -4991.5 15418 -20410 -20410 -0.00041907 -0.00068575 0.00034288 8.9615e+05 2024-05-09 06:13:52,307 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.133683 Performance: 66.751 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-09 06:13:59,994 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 139.62 -5084.7 15303 -20388 -20388 -0.00064766 -0.00061908 0.00059051 8.9632e+05 2024-05-09 06:14:13,202 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.132512 Performance: 66.754 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-09 06:14:36,018 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 140.26 -5009.4 15373 -20382 -20382 -0.00064766 -0.00057146 0.00076195 8.9649e+05 2024-05-09 06:14:50,709 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.131929 Performance: 66.748 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-09 06:15:07,028 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+05 138.91 -5099.5 15225 -20324 -20324 -0.00055241 -0.00087624 0.00064766 8.9668e+05 2024-05-09 06:15:07,344 INFO [main.py:1449]
{rank 0/64} Elapsed time: 1 days 11:58:21.991983 Setup time: 00:00:42.416804 MD loop time: 1 days 11:57:39.575179