2024-05-07 18:16:45,737 INFO [configure_runtime.py:176] {rank 0/64} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:16:45,739 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=8.07/T=80/config.tomli as .toml 2024-05-07 18:16:45,740 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=8.07/T=80/config.tomli as .toml file 2024-05-07 18:16:45,740 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=80/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: 80 target_temperature: 80 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=80/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=80/config.tomli out_tempseries_test/a=8.07/T=80/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=8.07/T=80 --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=80/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 18:16:49,025 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 8768.099152175999, actual kinetic energy generated: 8768.098810684205 2024-05-07 18:16:50,216 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:17:05,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 80 -25130 8768.1 -33898 -33898 0.00015239 0.00043812 -9.5243e-05 0 2024-05-07 18:17:05,135 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:17:20,250 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.150204 Performance: 115.465 ns/day 0.208 hours/ns 6.682 steps/s 2024-05-07 18:17:27,471 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 80.364 -26777 8808 -35585 -35585 9.0481e-05 -0.00047622 -0.00067623 167.2 2024-05-07 18:17:42,830 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.156123 Performance: 92.141 ns/day 0.260 hours/ns 5.332 steps/s 2024-05-07 18:18:05,069 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 79.672 -27234 8732.1 -35966 -35966 -0.00051431 -0.00019049 -0.00068575 311.8 2024-05-07 18:18:22,077 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.157574 Performance: 67.600 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 18:18:41,554 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 79.489 -26806 8712.1 -35518 -35518 -0.00030478 -0.00058099 -0.00062861 561.77 2024-05-07 18:18:57,231 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.149523 Performance: 61.816 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-07 18:19:05,868 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 79.523 -26552 8715.8 -35268 -35268 -0.00013334 -0.00076195 -0.00049527 821.51 2024-05-07 18:19:21,728 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.149250 Performance: 63.380 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-07 18:19:31,364 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 79.454 -26672 8708.3 -35381 -35381 -0.00034288 -0.00068575 -0.00030478 1081.3 2024-05-07 18:19:46,893 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.154249 Performance: 64.203 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-07 18:19:53,751 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 79.13 -27013 8672.7 -35686 -35686 -0.00043812 -0.00058099 -0.00060956 1272.3 2024-05-07 18:20:09,082 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.153273 Performance: 65.852 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-07 18:20:17,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 79.51 -26952 8714.3 -35667 -35667 -0.00057146 -7.6195e-05 -0.00025716 1516.7 2024-05-07 18:20:32,709 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.151315 Performance: 66.681 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-07 18:20:40,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 79.196 -26881 8680 -35561 -35561 -0.00022858 -0.00048574 -0.00072385 1758.4 2024-05-07 18:20:55,937 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.146043 Performance: 67.457 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 18:21:03,399 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 80.899 -26602 8866.6 -35469 -35469 -0.00043812 -0.00071433 -0.00064766 1966.8 2024-05-07 18:21:18,982 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.149048 Performance: 68.141 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-07 18:21:25,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 79.319 -26853 8693.5 -35546 -35546 -0.00041907 -9.5243e-05 -0.00025716 2147.8 2024-05-07 18:21:41,219 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.148242 Performance: 68.911 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 18:21:47,429 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 81.193 -26534 8898.9 -35433 -35433 -0.00041907 -0.00030478 -0.00049527 2358.7 2024-05-07 18:22:03,227 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.146551 Performance: 69.620 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:22:21,521 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 81.4 -26657 8921.6 -35578 -35578 -0.00044764 -0.00024763 -0.00067623 2567.3 2024-05-07 18:22:37,637 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.155814 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 18:22:54,800 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 79.678 -26947 8732.8 -35680 -35680 -0.00034288 -0.00041907 -0.00041907 2689.3 2024-05-07 18:23:11,037 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.160930 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-07 18:23:17,732 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 79.136 -26935 8673.4 -35608 -35608 -0.00013334 -0.00017144 -0.00067623 2889.4 2024-05-07 18:23:33,668 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.167697 Performance: 66.757 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-07 18:23:39,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 79.087 -27058 8668 -35726 -35726 -0.00034288 -0.00022858 -3.8097e-05 3100.7 2024-05-07 18:23:55,721 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.200221 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 18:24:00,661 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 79.665 -27077 8731.4 -35808 -35808 -0.00034288 -0.00072385 -0.00079052 3287.8 2024-05-07 18:24:16,798 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.175599 Performance: 68.093 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 18:24:22,579 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 79.222 -27149 8682.8 -35832 -35832 -0.00028573 -0.00057146 -0.00057146 3514.4 2024-05-07 18:24:38,650 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.169772 Performance: 68.622 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 18:24:43,226 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 80.031 -26992 8771.5 -35764 -35764 -0.00034288 -0.00030478 -0.00047622 3721.3 2024-05-07 18:25:01,261 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.164034 Performance: 68.993 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 18:25:07,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 80.137 -27071 8783.1 -35854 -35854 7.6195e-05 -0.00040002 -0.00022858 3925 2024-05-07 18:25:22,542 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.158176 Performance: 69.515 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 18:25:27,868 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 79.434 -26979 8706.1 -35685 -35685 -0.00047622 -0.00013334 -0.00012382 4153.1 2024-05-07 18:25:43,268 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.167774 Performance: 70.069 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-07 18:25:48,550 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 80.654 -26979 8839.8 -35819 -35819 -0.00036193 -0.00076195 -0.00060956 4414.3 2024-05-07 18:26:03,834 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.159933 Performance: 70.602 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-07 18:26:09,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 80.568 -27015 8830.3 -35845 -35845 -0.00022858 -0.00055241 -0.00057146 4613.8 2024-05-07 18:26:24,506 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.151106 Performance: 71.082 ns/day 0.338 hours/ns 4.114 steps/s 2024-05-07 18:26:32,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 81.155 -26840 8894.7 -35735 -35735 -0.00033335 -0.00085719 -0.00062861 4841.2 2024-05-07 18:26:48,027 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.160239 Performance: 71.178 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 18:27:06,830 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 78.839 -27036 8640.9 -35677 -35677 -0.00036193 -6.667e-05 -0.0005286 5060.6 2024-05-07 18:27:20,642 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.144223 Performance: 70.214 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-07 18:27:39,364 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 78.716 -27138 8627.3 -35766 -35766 -0.00040002 -0.00060003 -0.00043812 5272.8 2024-05-07 18:27:54,159 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.169706 Performance: 69.251 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 18:28:00,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 80.062 -27096 8774.9 -35871 -35871 -0.00040002 -0.00053336 -0.00013334 5492.8 2024-05-07 18:28:16,514 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.159098 Performance: 69.519 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 18:28:21,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 78.849 -27175 8641.9 -35817 -35817 -0.00032383 -0.00063813 -0.0006667 5687.9 2024-05-07 18:28:37,219 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.157359 Performance: 69.936 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-07 18:28:43,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 81.007 -26952 8878.5 -35831 -35831 -0.00060956 -0.00021906 -0.00067623 5939 2024-05-07 18:28:58,316 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.141067 Performance: 70.290 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-07 18:29:07,202 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 80.671 -26928 8841.7 -35770 -35770 -0.00053336 -0.00080005 -0.00022858 6177.9 2024-05-07 18:29:22,097 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.132218 Performance: 70.366 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-07 18:29:28,151 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 79.593 -26892 8723.5 -35616 -35616 -0.00015239 -0.00049527 -0.00072385 6406.9 2024-05-07 18:29:43,618 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.137052 Performance: 70.648 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-07 18:29:50,162 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 80.608 -26853 8834.7 -35688 -35688 -0.00030478 -0.00080005 -0.0003905 6612.5 2024-05-07 18:30:05,976 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.142630 Performance: 70.838 ns/day 0.339 hours/ns 4.099 steps/s 2024-05-07 18:30:11,663 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 80.167 -26958 8786.4 -35744 -35744 -0.00041907 -0.00053336 -9.5243e-06 6847 2024-05-07 18:30:27,587 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.148421 Performance: 71.084 ns/day 0.338 hours/ns 4.114 steps/s 2024-05-07 18:30:33,083 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 80.399 -26983 8811.8 -35795 -35795 -0.00045717 -0.0003905 -0.00056194 7013.9 2024-05-07 18:30:49,645 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.151497 Performance: 71.278 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 18:30:58,650 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 80.06 -27010 8774.7 -35784 -35784 -0.00043812 -0.00068575 -0.00038097 7284.4 2024-05-07 18:31:14,129 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.154822 Performance: 71.258 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 18:31:19,938 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 79.41 -27024 8703.4 -35728 -35728 -0.00051908 -0.00027621 -0.00022858 7500.3 2024-05-07 18:31:35,347 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.160518 Performance: 71.506 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 18:31:53,417 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 81.167 -26946 8896 -35842 -35842 -0.00040002 -0.0007048 -0.00036193 7689.5 2024-05-07 18:32:08,426 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.163020 Performance: 70.800 ns/day 0.339 hours/ns 4.097 steps/s 2024-05-07 18:32:18,411 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 80.896 -26926 8866.3 -35792 -35792 -0.00028573 -0.00072385 -0.0007048 7867.1 2024-05-07 18:32:32,024 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.153413 Performance: 70.862 ns/day 0.339 hours/ns 4.101 steps/s 2024-05-07 18:32:38,398 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 79.859 -26974 8752.6 -35727 -35727 -0.00030478 -0.00083814 -0.00034288 8090.2 2024-05-07 18:32:53,867 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.141408 Performance: 71.052 ns/day 0.338 hours/ns 4.112 steps/s 2024-05-07 18:33:00,281 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 78.941 -27198 8652 -35850 -35850 -0.0004286 -0.00038097 -0.00072385 8286.3 2024-05-07 18:33:16,207 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.154485 Performance: 71.197 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 18:33:27,056 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 79.715 -26814 8736.9 -35551 -35551 -0.00046669 -0.00049527 -0.00081909 8551.6 2024-05-07 18:33:42,429 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.148452 Performance: 71.058 ns/day 0.338 hours/ns 4.112 steps/s 2024-05-07 18:33:59,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 80.559 -26935 8829.4 -35764 -35764 -0.00054289 -0.00053336 -0.00083814 8734.5 2024-05-07 18:34:14,902 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.150386 Performance: 70.495 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-07 18:34:32,784 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 80.706 -26743 8845.4 -35588 -35588 -0.00036193 -0.00072385 0 8936.3 2024-05-07 18:34:47,997 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.161046 Performance: 69.926 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-07 18:34:54,351 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 81.403 -26766 8921.9 -35688 -35688 -0.00024763 -0.00040002 -0.00044764 9177.1 2024-05-07 18:35:09,772 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.167856 Performance: 70.115 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-07 18:35:17,183 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 80.17 -26876 8786.7 -35663 -35663 -0.00056194 -0.00056194 -0.00066194 9364.8 2024-05-07 18:35:31,576 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.155227 Performance: 70.295 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-07 18:35:40,338 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 80.573 -26888 8830.9 -35719 -35719 -0.00020001 -0.00062861 -0.0003905 9543.9 2024-05-07 18:35:55,798 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.176657 Performance: 70.317 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-07 18:36:01,153 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 79.762 -26834 8742 -35576 -35576 -0.00019049 -0.00069528 -0.00061908 9808.9 2024-05-07 18:36:17,492 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.161978 Performance: 70.493 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-07 18:36:28,790 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 80.561 -26732 8829.6 -35561 -35561 -0.00071433 -5.7146e-05 -0.00046193 10037 2024-05-07 18:36:44,502 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.159680 Performance: 70.344 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-07 18:36:54,058 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 80.045 -26938 8773 -35711 -35711 -0.00049527 -0.00053336 -0.00059051 10211 2024-05-07 18:37:10,501 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.155620 Performance: 70.260 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:37:16,315 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 80.126 -26849 8781.9 -35631 -35631 -0.00051431 -0.00068575 -0.00022858 10436 2024-05-07 18:37:31,841 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.154909 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-07 18:37:36,514 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 80.634 -26784 8837.6 -35622 -35622 -0.00032383 -0.00051431 -0.00063813 10643 2024-05-07 18:37:52,679 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.151198 Performance: 70.655 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-07 18:38:09,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 78.932 -27212 8651.1 -35863 -35863 -0.00024763 -0.00038097 -0.00026668 10824 2024-05-07 18:38:24,298 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.151085 Performance: 70.259 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:38:53,593 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 81.265 -26885 8906.7 -35792 -35792 -0.00053336 -0.00028573 -0.00068575 11044 2024-05-07 18:39:16,231 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.148058 Performance: 68.816 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 18:39:25,019 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 78.983 -27088 8656.7 -35744 -35744 -0.00041907 -0.00069528 -0.00026668 11269 2024-05-07 18:39:40,180 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.150217 Performance: 68.875 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 18:39:45,745 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 81.402 -26737 8921.8 -35659 -35659 -0.00011429 -0.00071433 -0.00043812 11493 2024-05-07 18:40:01,470 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.162503 Performance: 69.066 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-07 18:40:07,253 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 79.839 -27021 8750.5 -35772 -35772 -0.00055241 -0.00080005 -0.00036193 11694 2024-05-07 18:40:22,962 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.153818 Performance: 69.240 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 18:40:29,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 82.126 -26787 9001.1 -35788 -35788 -0.00052384 -0.0003143 -0.00010477 11888 2024-05-07 18:40:46,225 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.152117 Performance: 69.322 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 18:40:52,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 79.991 -27112 8767.1 -35879 -35879 -0.00041907 -0.00059051 -0.00011429 12104 2024-05-07 18:41:08,322 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.160197 Performance: 69.458 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-07 18:41:14,968 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 80.741 -26668 8849.3 -35517 -35517 -0.00038097 -0.00068575 -9.5243e-05 12367 2024-05-07 18:41:30,285 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.144436 Performance: 69.596 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:41:39,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 80.105 -26874 8779.6 -35654 -35654 -0.0003143 -0.00057146 -0.00067147 12557 2024-05-07 18:41:55,960 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.148531 Performance: 69.557 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-07 18:41:59,915 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 79.879 -27033 8754.8 -35787 -35787 -0.00020954 -0.00055241 -0.0006667 12765 2024-05-07 18:42:16,653 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.144334 Performance: 69.748 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-07 18:42:21,992 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 79.694 -27025 8734.6 -35759 -35759 -0.00047622 -0.00057146 -0.0007048 13020 2024-05-07 18:42:37,790 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.150010 Performance: 69.913 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-07 18:43:05,090 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 79.834 -26932 8749.9 -35681 -35681 -0.00049527 -0.00060956 -0.00062861 13243 2024-05-07 18:43:21,136 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.157627 Performance: 69.087 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 18:43:40,941 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 79.392 -26840 8701.4 -35542 -35542 -0.00038097 -0.00053336 -0.0006667 13467 2024-05-07 18:43:56,501 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.160346 Performance: 68.643 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 18:44:02,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 80.902 -26858 8867 -35725 -35725 -0.00049527 -0.00043812 -0.00080005 13697 2024-05-07 18:44:18,088 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.155224 Performance: 68.794 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 18:44:25,342 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 80.671 -26970 8841.6 -35812 -35812 -0.00045717 -0.00058099 -0.00061908 13887 2024-05-07 18:44:40,700 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.149019 Performance: 68.898 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 18:44:49,438 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 79.969 -26941 8764.7 -35705 -35705 -0.00024763 -0.00043812 -9.5243e-05 14116 2024-05-07 18:45:04,219 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.153613 Performance: 68.962 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-07 18:45:14,273 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 80.24 -26920 8794.4 -35714 -35714 0.00011429 -0.00053336 -0.00022858 14321 2024-05-07 18:45:29,241 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.158532 Performance: 68.964 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-07 18:45:37,792 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 79.547 -27026 8718.5 -35745 -35745 -0.00040955 -0.00017144 -0.00057146 14557 2024-05-07 18:45:53,243 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.164282 Performance: 69.006 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 18:46:03,450 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 79.406 -27047 8703 -35750 -35750 -0.00018096 -0.00026668 -3.8097e-05 14761 2024-05-07 18:46:19,764 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.170816 Performance: 68.947 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 18:46:25,288 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 80.828 -26902 8858.9 -35761 -35761 -0.00034288 -0.00049527 -0.00018096 14993 2024-05-07 18:46:41,325 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.165380 Performance: 69.083 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 18:46:50,258 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 80.997 -26732 8877.3 -35609 -35609 -0.00047622 -0.00011429 -0.00049527 15175 2024-05-07 18:47:06,718 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.169397 Performance: 69.069 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-07 18:47:18,916 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 79.702 -27012 8735.4 -35747 -35747 -0.00022858 -0.00026668 -0.00024287 15376 2024-05-07 18:47:34,147 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.152384 Performance: 68.978 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 18:47:53,766 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 80.663 -26969 8840.8 -35809 -35809 -0.00059051 -0.00015239 -0.00045717 15556 2024-05-07 18:48:09,471 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.161180 Performance: 68.598 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-07 18:48:25,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 79.02 -27144 8660.7 -35804 -35804 -0.00034288 -0.00072385 -0.00015239 15803 2024-05-07 18:48:41,183 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.148000 Performance: 68.362 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 18:48:46,190 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 79.409 -27207 8703.3 -35910 -35910 -3.8097e-05 -0.00060956 -0.00043812 15975 2024-05-07 18:49:03,592 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.156074 Performance: 68.464 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-07 18:49:08,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 79.197 -27067 8680.1 -35747 -35747 -0.00034288 -0.00076195 -5.7146e-05 16222 2024-05-07 18:49:24,969 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.156088 Performance: 68.600 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-07 18:49:30,668 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 80.138 -26982 8783.3 -35765 -35765 -0.00062861 -3.8097e-05 -0.00017144 16395 2024-05-07 18:49:46,722 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.152088 Performance: 68.721 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-07 18:49:53,273 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 80.054 -27168 8774 -35942 -35942 -0.00050479 -0.00015239 -0.00049527 16587 2024-05-07 18:50:09,460 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.153593 Performance: 68.804 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 18:50:15,477 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 79.538 -27324 8717.5 -36042 -36042 -0.00030478 -0.0001762 -0.00063813 16790 2024-05-07 18:50:30,464 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.145293 Performance: 68.945 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 18:50:36,537 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 80.182 -27026 8788 -35814 -35814 -0.00038097 -0.00056194 -0.00064766 17044 2024-05-07 18:50:53,568 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.148053 Performance: 69.012 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 18:50:58,583 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 78.684 -27272 8623.8 -35896 -35896 -0.00034288 -0.00049527 -0.00011429 17273 2024-05-07 18:51:14,658 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.151600 Performance: 69.145 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 18:51:19,843 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 80.155 -26859 8785.1 -35644 -35644 -0.00028573 -0.0005667 -0.00032383 17524 2024-05-07 18:51:35,651 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.182736 Performance: 69.278 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 18:51:40,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 79.742 -27065 8739.8 -35805 -35805 -0.00015239 -0.00018096 -0.00053336 17700 2024-05-07 18:51:55,655 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.189375 Performance: 69.442 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 18:52:13,805 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 81.332 -26893 8914 -35807 -35807 -0.00046669 -0.00045717 -0.00069528 17935 2024-05-07 18:52:30,357 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.156529 Performance: 69.121 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-07 18:52:45,669 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 80.25 -26836 8795.5 -35632 -35632 -0.00045717 -0.00032383 -0.00034288 18182 2024-05-07 18:53:10,474 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.160261 Performance: 68.638 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 18:53:17,886 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 80.044 -26907 8772.9 -35680 -35680 -0.00041907 -0.00072385 -0.00010477 18380 2024-05-07 18:53:34,544 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.154031 Performance: 68.673 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-07 18:53:39,866 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 79.106 -27246 8670.1 -35916 -35916 4.286e-05 -0.00060956 -0.00045717 18562 2024-05-07 18:53:56,279 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.157992 Performance: 68.779 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 18:54:01,137 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 79.87 -26911 8753.8 -35665 -35665 -0.00076195 -2.8573e-05 -0.00069052 18843 2024-05-07 18:54:16,817 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.162879 Performance: 68.921 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 18:54:21,256 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 80.216 -26811 8791.8 -35603 -35603 -0.00050479 -0.0007048 -0.00040002 19111 2024-05-07 18:54:37,816 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.166706 Performance: 69.045 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 18:54:44,027 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 79.993 -27036 8767.3 -35803 -35803 -0.00037145 -0.00011429 -0.00079052 19284 2024-05-07 18:54:59,357 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.159071 Performance: 69.151 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 18:55:04,611 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 80.565 -26891 8830 -35722 -35722 -0.00043812 -0.00011429 -0.00015239 19517 2024-05-07 18:55:19,837 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.168286 Performance: 69.287 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-07 18:55:24,482 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 79.681 -26986 8733.1 -35719 -35719 -0.00051431 -0.00062861 -0.00020954 19737 2024-05-07 18:55:41,702 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.156872 Performance: 69.379 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 18:55:47,306 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 79.598 -27019 8724.1 -35743 -35743 -0.00032383 -0.00015239 -0.00057146 19953 2024-05-07 18:56:02,188 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.153580 Performance: 69.510 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 18:56:12,861 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 81.132 -26752 8892.2 -35644 -35644 -0.00056194 -0.00045717 -0.00060956 20127 2024-05-07 18:56:27,788 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.158349 Performance: 69.489 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-07 18:56:42,403 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 80.787 -26873 8854.4 -35727 -35727 -0.00051431 -0.0006667 -0.00019049 20320 2024-05-07 18:56:57,852 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.157846 Performance: 69.338 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-07 18:57:17,398 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 78.933 -27036 8651.2 -35687 -35687 0.00012382 -0.00015239 -0.0007429 20527 2024-05-07 18:57:33,461 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.156890 Performance: 69.032 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-07 18:57:46,918 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 80.395 -26860 8811.3 -35672 -35672 -0.00048574 -0.00021906 -0.00040002 20729 2024-05-07 18:58:05,379 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.167982 Performance: 68.839 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 18:58:20,976 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 79.489 -27115 8712.1 -35827 -35827 -0.00032383 -0.00055241 -0.00060956 20942 2024-05-07 18:58:36,318 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.161331 Performance: 68.678 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-07 18:58:41,648 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 79.262 -27006 8687.2 -35693 -35693 -0.00013334 -0.00034288 -0.00019049 21170 2024-05-07 18:58:56,778 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.158893 Performance: 68.806 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 18:59:02,241 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 79.913 -26979 8758.6 -35738 -35738 -0.00045717 -0.00053336 -0.00030478 21360 2024-05-07 18:59:17,634 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.161702 Performance: 68.922 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 18:59:22,560 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 81.002 -26904 8877.9 -35782 -35782 -3.8097e-05 -0.00064766 -0.00038097 21559 2024-05-07 18:59:38,061 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.152882 Performance: 69.048 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 18:59:43,532 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 80.013 -27033 8769.5 -35802 -35802 -0.00043812 -0.00015239 -0.00068575 21770 2024-05-07 18:59:59,091 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.146178 Performance: 69.155 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:00:05,941 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 80.048 -27018 8773.3 -35791 -35791 -0.00028573 -0.00011429 -0.00068575 21949 2024-05-07 19:00:20,444 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.144958 Performance: 69.252 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 19:00:27,080 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 81.825 -26831 8968.1 -35799 -35799 -0.00025716 -0.0005667 -0.00045717 22149 2024-05-07 19:00:42,066 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.157803 Performance: 69.340 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-07 19:00:49,690 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 79.577 -26780 8721.7 -35502 -35502 -0.00030478 -0.00060956 -0.00015239 22380 2024-05-07 19:01:04,603 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.150019 Performance: 69.402 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:01:21,918 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 80.709 -26894 8845.8 -35739 -35739 -0.00020954 -0.00038097 -0.00038097 22567 2024-05-07 19:01:37,419 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.159947 Performance: 69.197 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:02:03,767 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 80.735 -26868 8848.6 -35716 -35716 -0.00045717 -0.00034288 -0.00065718 22796 2024-05-07 19:02:21,695 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.150687 Performance: 68.705 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-07 19:02:26,727 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 80.354 -27091 8806.9 -35898 -35898 -0.00034764 -0.00076195 -0.0007048 23000 2024-05-07 19:02:44,206 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.152841 Performance: 68.771 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 19:02:52,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 80.219 -26863 8792.1 -35655 -35655 0.00020954 -0.00060956 -0.00059051 23262 2024-05-07 19:03:08,279 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.153615 Performance: 68.797 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 19:03:14,247 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 80.287 -27038 8799.5 -35837 -35837 -0.00032383 -0.00046669 -0.00043812 23396 2024-05-07 19:03:30,625 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.159716 Performance: 68.866 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-07 19:03:41,549 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 78.995 -26823 8657.9 -35481 -35481 -0.00072385 1.9049e-05 -0.00072385 23672 2024-05-07 19:03:57,225 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.148653 Performance: 68.829 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:04:10,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 81.737 -26730 8958.4 -35689 -35689 -0.00049527 -0.00083814 -1.9049e-05 23839 2024-05-07 19:04:25,710 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.178666 Performance: 68.747 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:04:32,226 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 80.872 -26907 8863.7 -35771 -35771 -0.00034288 3.0954e-05 -0.00089529 24052 2024-05-07 19:04:47,567 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.160229 Performance: 68.826 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:04:53,128 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 78.407 -27288 8593.5 -35881 -35881 9.5243e-05 -0.00043812 -0.00046669 24242 2024-05-07 19:05:08,430 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.158726 Performance: 68.927 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:05:15,517 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 80.234 -27052 8793.7 -35846 -35846 -0.00049527 -0.00051431 -0.00067623 24467 2024-05-07 19:05:30,940 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.155846 Performance: 68.988 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:05:40,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 79.888 -27014 8755.8 -35770 -35770 -0.00053336 3.8097e-05 -0.00076195 24660 2024-05-07 19:05:55,423 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.151539 Performance: 69.001 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:06:18,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 79.255 -26904 8686.5 -35591 -35591 3.8097e-05 -0.00060956 -0.0006667 24916 2024-05-07 19:06:33,809 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.159843 Performance: 68.691 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 19:06:49,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 80.162 -26943 8785.9 -35729 -35729 -2.8573e-05 -0.00019049 -0.00064766 25124 2024-05-07 19:07:05,257 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.154638 Performance: 68.547 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:07:11,952 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 81.85 -26725 8970.8 -35696 -35696 -0.00036193 -0.00024763 -0.00064289 25369 2024-05-07 19:07:31,191 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.154175 Performance: 68.531 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-07 19:07:37,125 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 80.346 -27161 8806 -35967 -35967 -0.0003905 -0.00040002 -0.00060003 25556 2024-05-07 19:07:52,592 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.153162 Performance: 68.616 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 19:07:57,582 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 81.536 -26675 8936.4 -35611 -35611 -0.00038097 -0.00073337 -0.00019049 25765 2024-05-07 19:08:13,744 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.166592 Performance: 68.706 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-07 19:08:19,698 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 80.38 -27056 8809.7 -35865 -35865 -0.0006667 -0.00022858 -0.00046669 25917 2024-05-07 19:08:34,423 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.157902 Performance: 68.806 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:08:40,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 79.811 -27059 8747.4 -35806 -35806 -0.00040955 -0.00063813 -0.00017144 26131 2024-05-07 19:08:55,498 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.155284 Performance: 68.895 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:09:00,826 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 80.945 -26937 8871.7 -35808 -35808 -0.00046669 -0.00047622 -0.00010477 26406 2024-05-07 19:09:15,644 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.158507 Performance: 69.004 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:09:22,090 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 79.211 -27133 8681.7 -35815 -35815 -0.00046669 -0.00068575 -0.00077147 26611 2024-05-07 19:09:36,994 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.161940 Performance: 69.085 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:09:46,481 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 78.769 -27093 8633.2 -35726 -35726 -0.00041907 -0.00056194 -0.00053336 26836 2024-05-07 19:10:01,690 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.168262 Performance: 69.092 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:10:07,698 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 80.997 -26638 8877.4 -35516 -35516 -0.00033811 -0.00026668 -0.00030478 27056 2024-05-07 19:10:21,575 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.142383 Performance: 69.202 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:10:40,271 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 80.249 -26809 8795.4 -35605 -35605 -0.00034288 -0.00041907 -0.00060956 27261 2024-05-07 19:10:55,284 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.158483 Performance: 69.015 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:11:07,394 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 79.981 -26996 8766 -35762 -35762 -0.00034288 -0.00056194 -0.00072385 27484 2024-05-07 19:11:28,625 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.141570 Performance: 68.840 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:11:34,395 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 79.406 -26988 8703 -35691 -35691 -0.00059051 -0.00047622 -9.5243e-05 27683 2024-05-07 19:11:50,302 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.154330 Performance: 68.911 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 19:11:55,570 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 80.964 -26739 8873.7 -35613 -35613 -0.00016191 -0.00034288 -0.0007429 27932 2024-05-07 19:12:10,380 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.153582 Performance: 69.016 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:12:18,950 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 79.904 -26969 8757.6 -35726 -35726 -0.00038097 -0.00040955 -0.00028573 28156 2024-05-07 19:12:33,520 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.148647 Performance: 69.055 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:12:37,802 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 79.773 -27319 8743.2 -36063 -36063 -0.00045717 -0.0004286 -0.00060956 28333 2024-05-07 19:12:53,811 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.143087 Performance: 69.152 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:13:05,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 81.256 -26913 8905.8 -35819 -35819 -0.00024763 -0.0004286 -0.00015239 28555 2024-05-07 19:13:20,307 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.139870 Performance: 69.122 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-07 19:13:26,479 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 79.301 -27166 8691.5 -35858 -35858 -0.0003905 -0.00040955 -0.00041907 28703 2024-05-07 19:13:42,560 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.150041 Performance: 69.177 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-07 19:13:49,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 79.955 -26822 8763.1 -35585 -35585 -0.00049527 -0.00076195 -0.00087624 28960 2024-05-07 19:14:04,373 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.159885 Performance: 69.242 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:14:13,964 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 80.181 -26970 8787.9 -35757 -35757 -0.00068575 -0.00015239 -0.00045717 29152 2024-05-07 19:14:29,932 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.158336 Performance: 69.229 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:14:35,400 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 79.882 -27015 8755.1 -35770 -35770 -0.00045717 -0.00028573 -0.00011429 29376 2024-05-07 19:14:51,277 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.152142 Performance: 69.302 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:15:15,728 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 79.362 -26980 8698.2 -35678 -35678 -0.00053336 -0.00034288 -5.7146e-05 29599 2024-05-07 19:15:30,802 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.159811 Performance: 69.013 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:15:43,115 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 79.989 -26898 8766.9 -35664 -35664 0.00010477 -0.00019049 -0.00026668 29801 2024-05-07 19:16:05,984 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.143813 Performance: 68.815 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:16:13,294 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 80.357 -26794 8807.2 -35601 -35601 0.00022858 -0.00015239 -0.00049527 30016 2024-05-07 19:16:29,321 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.156466 Performance: 68.850 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:16:35,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 79.983 -26934 8766.3 -35700 -35700 -0.00049527 -0.00052384 -0.00055241 30240 2024-05-07 19:16:51,854 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.161271 Performance: 68.899 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:16:57,070 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 81.011 -26950 8879 -35829 -35829 -0.00034288 -0.00087624 -0.00036193 30458 2024-05-07 19:17:12,947 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.156558 Performance: 68.975 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:17:20,856 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 80.64 -26888 8838.2 -35726 -35726 -0.00022858 -0.00054289 -1.9049e-05 30666 2024-05-07 19:17:37,052 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.148013 Performance: 68.993 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:17:43,054 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 79.702 -27167 8735.4 -35903 -35903 -0.00026668 -0.00080957 -0.00057146 30883 2024-05-07 19:17:59,308 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.148200 Performance: 69.046 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:18:03,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 80.054 -27035 8774 -35809 -35809 -0.00041907 -0.00053336 -0.00057622 31117 2024-05-07 19:18:21,249 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.160305 Performance: 69.104 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-07 19:18:28,762 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 80.178 -26870 8787.6 -35658 -35658 -0.00041907 -0.00032383 -0.00083814 31362 2024-05-07 19:18:44,301 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.159768 Performance: 69.140 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:18:50,146 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 80.071 -26939 8775.9 -35715 -35715 -0.00040002 -0.00055241 -7.6195e-05 31540 2024-05-07 19:19:06,753 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.161340 Performance: 69.187 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:19:12,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 79.065 -27185 8665.6 -35850 -35850 -0.00041907 -0.00034288 -0.00062861 31722 2024-05-07 19:19:28,272 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.160036 Performance: 69.251 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 19:19:48,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 79.265 -27086 8687.5 -35774 -35774 -0.00038097 -0.00072385 -0.00060956 31944 2024-05-07 19:20:03,505 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.157674 Performance: 69.063 ns/day 0.348 hours/ns 3.997 steps/s 2024-05-07 19:20:22,568 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 79.795 -27222 8745.6 -35967 -35967 -0.00040002 -0.00086672 -0.00073337 32156 2024-05-07 19:20:37,364 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.164498 Performance: 68.903 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:20:43,003 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 79.472 -27150 8710.2 -35861 -35861 -0.00023811 -0.00034288 -0.00049527 32352 2024-05-07 19:20:58,394 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.149850 Performance: 68.976 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:21:03,876 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 79.81 -27075 8747.3 -35822 -35822 -0.00026668 -0.00030954 -0.00060956 32568 2024-05-07 19:21:19,327 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.144298 Performance: 69.049 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:21:25,822 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 79.866 -26813 8753.4 -35567 -35567 -3.8097e-05 -0.00041907 -0.00089053 32813 2024-05-07 19:21:41,570 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.139123 Performance: 69.099 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-07 19:21:47,245 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 80.27 -27005 8797.7 -35803 -35803 -0.00056194 -0.00053336 -0.00052384 33016 2024-05-07 19:22:03,092 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.156984 Performance: 69.161 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:22:13,489 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 80.164 -26980 8786.1 -35766 -35766 -0.00021906 -0.00054289 -0.00072385 33257 2024-05-07 19:22:28,501 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.143200 Performance: 69.153 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:22:38,431 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 79.87 -27103 8753.9 -35857 -35857 -0.00038097 -0.00045717 -7.6195e-05 33423 2024-05-07 19:22:53,566 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.156999 Performance: 69.152 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:22:59,501 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 79.953 -26918 8763 -35681 -35681 -0.00041907 -0.00038097 -0.00028573 33622 2024-05-07 19:23:14,734 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.149425 Performance: 69.218 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:23:20,662 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 80.109 -26940 8780.1 -35720 -35720 -0.00045717 -0.00038574 -0.00015239 33833 2024-05-07 19:23:36,205 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.150879 Performance: 69.279 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:23:50,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 79.764 -26887 8742.2 -35629 -35629 -0.00038097 -0.00068575 -0.00056194 34047 2024-05-07 19:24:06,283 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.147300 Performance: 69.191 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:24:27,728 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 79.632 -26994 8727.8 -35722 -35722 -0.00034288 -0.00053336 -0.00045717 34233 2024-05-07 19:24:43,297 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.153055 Performance: 68.985 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:25:03,132 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 80.863 -26877 8862.6 -35740 -35740 -0.00032383 -0.00070004 -0.00055241 34485 2024-05-07 19:25:18,657 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.159183 Performance: 68.811 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:25:23,368 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 79.779 -26848 8743.9 -35592 -35592 -0.00053336 -0.00047622 -0.00043812 34678 2024-05-07 19:25:39,525 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.148737 Performance: 68.882 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:25:44,859 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 78.902 -26874 8647.7 -35522 -35522 0.00032383 -0.00060956 -0.00040002 34924 2024-05-07 19:26:00,853 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.149956 Performance: 68.945 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 19:26:07,521 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 79.563 -26980 8720.2 -35701 -35701 -0.00056194 -0.00057146 -0.00054289 35130 2024-05-07 19:26:23,509 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.150468 Performance: 68.985 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:26:27,719 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 78.463 -27082 8599.6 -35681 -35681 -0.0003143 -0.0003143 -7.6195e-05 35310 2024-05-07 19:26:45,301 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.158912 Performance: 69.039 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-07 19:26:51,215 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 80.156 -27017 8785.2 -35802 -35802 -0.00040002 -0.00019049 -0.00081909 35546 2024-05-07 19:27:07,061 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.152022 Performance: 69.092 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:27:12,808 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 80.07 -26968 8775.8 -35744 -35744 -0.00034288 -0.00049527 -0.00017144 35765 2024-05-07 19:27:28,189 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.153866 Performance: 69.156 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:27:33,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 80.102 -27008 8779.2 -35788 -35788 -0.00064766 -3.8097e-05 -0.00013334 35955 2024-05-07 19:27:49,945 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.155918 Performance: 69.209 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:28:01,998 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 79.988 -26793 8766.8 -35560 -35560 -0.0006667 -0.00024763 -0.00083338 36141 2024-05-07 19:28:19,347 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.163988 Performance: 69.137 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:28:25,529 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 80.197 -27084 8789.7 -35873 -35873 -0.00028573 -0.00049527 3.8097e-05 36353 2024-05-07 19:28:41,074 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.151870 Performance: 69.189 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:29:01,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 78.688 -27044 8624.3 -35669 -35669 -0.00029049 -0.00069528 -5.7146e-05 36576 2024-05-07 19:29:17,771 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.144733 Performance: 69.002 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:29:34,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 79.747 -26930 8740.3 -35671 -35671 1.9049e-05 -0.00015239 -0.00071909 36802 2024-05-07 19:29:57,040 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.146147 Performance: 68.778 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 19:30:03,819 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 81.347 -26546 8915.7 -35461 -35461 -0.00053336 -0.00033335 -0.0007429 37070 2024-05-07 19:30:20,191 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.149512 Performance: 68.809 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:30:26,921 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 81.557 -26863 8938.8 -35802 -35802 -0.00060956 -0.00067623 -0.00057146 37198 2024-05-07 19:30:41,966 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.153941 Performance: 68.861 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-07 19:30:55,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 80.311 -27116 8802.2 -35919 -35919 -9.5243e-05 -0.00041907 -0.00082862 37401 2024-05-07 19:31:11,027 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.161613 Performance: 68.799 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 19:31:33,647 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 79.52 -26863 8715.5 -35578 -35578 -0.00030478 -0.00011429 -0.00079052 37678 2024-05-07 19:31:51,927 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.148766 Performance: 68.557 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:32:04,860 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 81.244 -26720 8904.4 -35624 -35624 -0.00013334 -0.00045717 -0.00034288 37839 2024-05-07 19:32:20,513 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.162927 Performance: 68.506 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-07 19:32:27,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 79.233 -27209 8684 -35893 -35893 -0.00049527 -0.00057146 -0.00030478 38014 2024-05-07 19:32:43,355 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.155208 Performance: 68.542 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:32:49,832 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 80.32 -26945 8803.2 -35748 -35748 -0.00041907 -0.00068575 -0.00036193 38256 2024-05-07 19:33:05,268 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.157573 Performance: 68.591 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 19:33:17,266 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 80.381 -26670 8809.9 -35480 -35480 -3.8097e-05 -0.00071433 -0.00038097 38555 2024-05-07 19:33:32,088 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.142643 Performance: 68.567 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-07 19:34:08,847 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 80.294 -26831 8800.4 -35632 -35632 -0.00043812 -0.00022858 -0.00020954 38727 2024-05-07 19:34:26,548 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.164254 Performance: 68.135 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-07 19:34:30,683 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 78.827 -27026 8639.5 -35666 -35666 -0.00048574 -0.00051431 -0.00025716 38963 2024-05-07 19:34:47,840 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.161729 Performance: 68.194 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 19:34:53,330 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 79.533 -26984 8717 -35701 -35701 -0.00034288 -0.00030478 -0.00051908 39140 2024-05-07 19:35:08,958 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.165169 Performance: 68.256 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 19:35:15,131 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 80.264 -26860 8797 -35657 -35657 -0.00017144 -0.00026668 -0.00068575 39377 2024-05-07 19:35:30,672 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.162196 Performance: 68.308 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-07 19:35:36,560 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 80.378 -26808 8809.5 -35617 -35617 -0.00064766 -0.00054289 -0.00053336 39587 2024-05-07 19:35:51,851 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.151243 Performance: 68.367 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 19:35:57,481 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 80.248 -26750 8795.3 -35545 -35545 -0.00040478 -0.00052384 -0.00068575 39849 2024-05-07 19:36:12,840 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.142139 Performance: 68.429 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 19:36:18,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 80.651 -26974 8839.5 -35813 -35813 -0.00049527 -0.00081909 -7.6195e-05 40048 2024-05-07 19:36:34,148 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.141415 Performance: 68.486 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-07 19:36:39,742 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 80.61 -26855 8835 -35690 -35690 -7.1433e-05 -0.00022858 -0.00058099 40289 2024-05-07 19:36:56,373 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.145289 Performance: 68.529 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-07 19:37:02,253 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 80.687 -26835 8843.4 -35678 -35678 -0.00030478 -0.00027621 -0.00072861 40520 2024-05-07 19:37:18,528 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.148193 Performance: 68.572 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-07 19:37:24,727 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 80.939 -26859 8871 -35730 -35730 -0.00041907 -8.5719e-05 -0.00010477 40719 2024-05-07 19:37:40,809 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.141454 Performance: 68.614 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 19:37:50,969 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 80.084 -26922 8777.4 -35700 -35700 -0.00036193 -0.00020954 -0.00022858 40929 2024-05-07 19:38:07,632 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.140500 Performance: 68.591 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 19:38:22,935 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 78.902 -27001 8647.8 -35648 -35648 0 9.5243e-06 -0.00050955 41124 2024-05-07 19:38:43,378 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.157843 Performance: 68.443 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 19:38:59,606 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 80.07 -26894 8775.8 -35670 -35670 -0.00028573 -0.00076195 -0.00011429 41363 2024-05-07 19:39:15,375 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.142144 Performance: 68.349 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-07 19:39:21,521 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 80.816 -26999 8857.6 -35856 -35856 -0.00027621 -0.00031907 -0.00015239 41494 2024-05-07 19:39:37,154 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.135448 Performance: 68.397 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 19:39:43,070 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 80.164 -26848 8786.1 -35634 -35634 -0.00038097 -0.0007048 -0.00038097 41758 2024-05-07 19:39:59,109 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.138901 Performance: 68.443 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 19:40:04,474 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 81.104 -26961 8889.1 -35850 -35850 -0.00051431 -0.00081909 -0.00053336 41936 2024-05-07 19:40:20,167 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.146469 Performance: 68.500 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-07 19:40:26,160 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 80.971 -26831 8874.6 -35706 -35706 -0.00029525 -0.00015239 -0.00080005 42156 2024-05-07 19:40:41,949 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.150568 Performance: 68.547 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:40:46,142 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 80.57 -26902 8830.5 -35733 -35733 -0.00034288 -0.00017144 -5.7146e-05 42392 2024-05-07 19:41:03,879 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.157181 Performance: 68.592 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 19:41:09,776 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 79.881 -27030 8755 -35785 -35785 -0.00047622 -2.8573e-05 -0.00019049 42575 2024-05-07 19:41:25,832 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.169179 Performance: 68.636 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 19:41:30,691 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 80.504 -26918 8823.3 -35741 -35741 -0.00022858 -0.00023811 -0.00015239 42792 2024-05-07 19:41:46,992 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.160026 Performance: 68.690 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 19:41:52,240 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 79.938 -26826 8761.3 -35588 -35588 -0.00059051 -0.00015239 -0.00024763 43059 2024-05-07 19:42:07,839 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.171447 Performance: 68.748 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:42:14,629 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 79.093 -27166 8668.7 -35835 -35835 -0.00045717 -0.00054289 -0.00083814 43221 2024-05-07 19:42:29,994 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.159736 Performance: 68.788 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 19:42:43,368 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 79.906 -26980 8757.8 -35738 -35738 -0.00041907 -0.00072385 -0.00072385 43436 2024-05-07 19:43:04,327 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.139239 Performance: 68.665 ns/day 0.350 hours/ns 3.974 steps/s 2024-05-07 19:43:23,078 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 79.663 -26920 8731.2 -35651 -35651 -0.00064766 -0.00057146 -0.00081909 43638 2024-05-07 19:43:38,231 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.153803 Performance: 68.550 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:43:44,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 78.73 -27065 8628.9 -35694 -35694 -0.00048574 -0.00027621 -0.0007429 43867 2024-05-07 19:43:59,472 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.151253 Performance: 68.602 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-07 19:44:03,337 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 79.594 -26953 8723.6 -35677 -35677 -0.00045717 -0.000781 -0.00064766 44073 2024-05-07 19:44:20,661 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.150899 Performance: 68.654 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-07 19:44:27,110 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 78.423 -27120 8595.3 -35715 -35715 -0.00026668 -0.0006667 -0.00030478 44281 2024-05-07 19:44:42,517 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.153697 Performance: 68.698 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-07 19:44:48,681 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 81.874 -26837 8973.5 -35811 -35811 -0.00041907 -0.00050003 -0.00013334 44494 2024-05-07 19:45:03,638 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.153850 Performance: 68.750 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-07 19:45:08,691 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 79.944 -26968 8762 -35730 -35730 -0.00012382 -0.00051431 -0.00065242 44727 2024-05-07 19:45:24,297 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.164939 Performance: 68.808 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:45:28,444 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 79.729 -26945 8738.4 -35683 -35683 -0.0003524 -0.00055241 -0.00055241 44941 2024-05-07 19:45:44,476 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.158155 Performance: 68.872 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:45:49,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 79.38 -26983 8700.1 -35683 -35683 -0.00028573 -0.00022858 -0.00072385 45146 2024-05-07 19:46:05,381 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.154739 Performance: 68.926 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:46:10,490 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 79.309 -27123 8692.3 -35815 -35815 -0.00038097 -0.00047622 -0.00041907 45375 2024-05-07 19:46:26,486 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.157814 Performance: 68.977 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:46:32,356 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 80.022 -27193 8770.5 -35963 -35963 -0.00020001 -7.6195e-05 -0.00026668 45589 2024-05-07 19:46:48,361 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.161709 Performance: 69.018 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:47:00,934 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 80.472 -26886 8819.8 -35706 -35706 -0.00058099 -0.00051431 -0.00026668 45821 2024-05-07 19:47:16,098 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.143859 Performance: 68.983 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:47:36,801 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 80.127 -27176 8782 -35958 -35958 -0.00036193 -0.00034288 -0.00064766 46000 2024-05-07 19:47:52,138 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.154184 Performance: 68.844 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:48:08,039 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 79.269 -27061 8688 -35749 -35749 -0.00056194 -0.00020954 -0.00017144 46225 2024-05-07 19:48:23,533 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.151251 Performance: 68.765 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-07 19:48:28,502 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 81.209 -26756 8900.7 -35656 -35656 -0.00068575 -0.00051431 -0.00045717 46410 2024-05-07 19:48:43,656 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.160485 Performance: 68.827 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:48:47,917 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 80.424 -26785 8814.6 -35600 -35600 -0.00015239 -0.00026668 -0.00061908 46641 2024-05-07 19:49:04,591 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.141356 Performance: 68.879 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:49:16,516 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 79.655 -27016 8730.3 -35746 -35746 -0.0004286 -0.00068575 -0.00036193 46829 2024-05-07 19:49:32,710 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.152649 Performance: 68.842 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:49:38,160 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 80.636 -26851 8837.8 -35688 -35688 -0.00052384 -0.00034288 -0.00017144 47044 2024-05-07 19:49:56,023 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.151097 Performance: 68.864 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-07 19:50:02,199 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 78.74 -27136 8630 -35766 -35766 -0.00060003 -0.00024287 -0.00038097 47268 2024-05-07 19:50:18,853 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.150605 Performance: 68.892 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:50:28,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 80.88 -26961 8864.6 -35826 -35826 -0.00038574 -0.00057146 -9.5243e-05 47455 2024-05-07 19:50:43,607 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.156516 Performance: 68.896 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:50:49,057 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 79.631 -27104 8727.7 -35832 -35832 -0.00025716 -0.00033335 -0.00011429 47687 2024-05-07 19:51:04,215 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.157308 Performance: 68.950 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 19:51:10,370 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 80.86 -26868 8862.3 -35730 -35730 -0.00036193 -0.00022858 -0.00040002 47919 2024-05-07 19:51:25,553 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.153001 Performance: 68.996 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:51:35,532 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 78.833 -27170 8640.2 -35810 -35810 -0.00036193 -0.00055717 -0.00053336 48167 2024-05-07 19:51:50,575 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.149917 Performance: 68.996 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:52:08,041 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 80.635 -26903 8837.7 -35740 -35740 -0.00063813 -0.00057146 -0.00057146 48384 2024-05-07 19:52:22,754 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.155467 Performance: 68.910 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 19:52:38,714 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 79.374 -27085 8699.5 -35784 -35784 -0.00027621 -0.00045241 -0.00052384 48607 2024-05-07 19:52:56,707 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.157805 Performance: 68.804 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:53:02,610 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 79.995 -26998 8767.6 -35765 -35765 -0.00036193 -0.00043812 -0.00053336 48860 2024-05-07 19:53:18,551 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.159792 Performance: 68.843 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:53:24,845 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 80.142 -27142 8783.6 -35926 -35926 -0.00043812 -0.00034288 -0.0006667 49033 2024-05-07 19:53:41,669 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.154789 Performance: 68.866 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-07 19:53:53,618 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 79.567 -27100 8720.6 -35821 -35821 -0.00019049 -0.00011429 -0.00014763 49220 2024-05-07 19:54:08,925 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.162692 Performance: 68.841 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:54:17,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 81.383 -26800 8919.6 -35720 -35720 -3.8097e-05 -0.00019525 -0.00076195 49450 2024-05-07 19:54:33,223 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.157937 Performance: 68.850 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:54:39,694 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 80.337 -26895 8805.1 -35700 -35700 -0.00038097 -0.00036193 -0.00036193 49617 2024-05-07 19:54:54,730 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.143215 Performance: 68.892 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:55:22,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 79.029 -27212 8661.7 -35874 -35874 -0.00049527 -0.00072385 -0.00072385 49826 2024-05-07 19:55:37,965 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.133078 Performance: 68.681 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 19:55:52,445 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 80.459 -26667 8818.4 -35486 -35486 -0.00049527 -0.00013334 -0.00087624 50028 2024-05-07 19:56:08,564 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.146407 Performance: 68.618 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 19:56:27,368 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 79.415 -26898 8704 -35602 -35602 -0.00017144 -0.00057146 -0.00049527 50221 2024-05-07 19:56:43,128 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.159586 Performance: 68.510 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-07 19:57:06,394 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 79.89 -26892 8756 -35648 -35648 -0.00046669 -0.00058099 -0.00047622 50430 2024-05-07 19:57:21,245 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.151773 Performance: 68.363 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 19:57:28,942 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 79.97 -26956 8764.8 -35721 -35721 -0.000781 -0.000781 -0.00038097 50653 2024-05-07 19:57:44,185 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.152768 Performance: 68.390 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 19:57:53,379 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 79.918 -27006 8759.1 -35765 -35765 -0.00030478 -0.00015239 -0.00034288 50836 2024-05-07 19:58:08,723 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.149757 Performance: 68.398 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 19:58:23,018 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 79.939 -26853 8761.4 -35615 -35615 -0.00036193 -0.0003905 -0.00038097 51065 2024-05-07 19:58:39,096 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.155472 Performance: 68.341 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-07 19:58:46,963 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 80.55 -26938 8828.4 -35767 -35767 -0.00026668 -0.00081433 -0.00059051 51225 2024-05-07 19:59:02,312 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.151807 Performance: 68.364 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 19:59:10,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 79.61 -27184 8725.4 -35909 -35909 -3.8097e-05 -7.6195e-05 -0.00041431 51412 2024-05-07 19:59:25,479 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.143628 Performance: 68.387 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 19:59:33,754 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 80.787 -26956 8854.4 -35811 -35811 -0.00029525 -0.00053336 -0.00053336 51647 2024-05-07 19:59:48,941 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.155334 Performance: 68.407 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 19:59:55,625 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 79.082 -27299 8667.5 -35966 -35966 -0.00032859 -0.00019049 -0.00015239 51838 2024-05-07 20:00:13,204 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.167954 Performance: 68.418 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:00:24,552 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 78.581 -27101 8612.6 -35713 -35713 -0.00071433 -0.00051431 -0.00022858 52062 2024-05-07 20:00:40,241 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.156635 Performance: 68.399 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 20:00:58,986 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 79.707 -27003 8736 -35739 -35739 -0.00073337 -0.00076195 -0.00078576 52255 2024-05-07 20:01:15,546 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.142901 Performance: 68.289 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 20:01:35,927 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 80.523 -27039 8825.5 -35864 -35864 -0.00043812 -0.00047622 -0.00072385 52444 2024-05-07 20:01:51,784 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.154568 Performance: 68.170 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 20:01:59,066 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 78.625 -27308 8617.4 -35926 -35926 -0.00025716 -0.00020954 -0.00041907 52625 2024-05-07 20:02:14,231 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.154134 Performance: 68.201 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-07 20:02:19,906 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 80.24 -26962 8794.4 -35757 -35757 -0.00028573 -0.00020001 -0.00015239 52908 2024-05-07 20:02:34,821 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.153759 Performance: 68.253 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 20:02:41,185 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 79.295 -27096 8690.8 -35786 -35786 -0.00058575 -0.00056194 -0.00064766 53113 2024-05-07 20:02:56,972 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.148666 Performance: 68.287 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 20:03:06,849 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 80.615 -27047 8835.5 -35882 -35882 -0.00026668 0 -0.00041907 53312 2024-05-07 20:03:22,171 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.152272 Performance: 68.288 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 20:03:28,873 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 79.933 -27055 8760.8 -35816 -35816 -0.00041907 -0.00053336 -4.7622e-05 53551 2024-05-07 20:03:44,222 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.145918 Performance: 68.322 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-07 20:03:51,848 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 80.185 -27146 8788.3 -35935 -35935 -0.00041907 -1.9049e-05 -7.6195e-05 53750 2024-05-07 20:04:07,587 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.157994 Performance: 68.343 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-07 20:04:14,674 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 81.307 -26890 8911.3 -35801 -35801 -0.00030478 -0.00068575 -0.00015239 53961 2024-05-07 20:04:30,160 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.152358 Performance: 68.372 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-07 20:04:37,478 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 80.568 -27002 8830.3 -35832 -35832 -0.00076195 -0.00028573 0.00010477 54150 2024-05-07 20:04:52,985 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.158977 Performance: 68.398 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 20:05:01,280 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 78.293 -27241 8581 -35822 -35822 -0.00036193 -0.0006667 -0.00019049 54373 2024-05-07 20:05:16,738 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.169065 Performance: 68.413 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:05:23,346 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 80.885 -26856 8865 -35721 -35721 -0.00053336 -0.00036193 -0.00034288 54612 2024-05-07 20:05:38,668 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.160627 Performance: 68.448 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 20:05:55,304 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 79.303 -27106 8691.7 -35797 -35797 -0.00076195 -0.00020001 -0.00063813 54859 2024-05-07 20:06:09,905 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.158905 Performance: 68.386 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 20:06:18,061 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 79.077 -27270 8666.9 -35937 -35937 -0.00043812 -6.667e-05 -0.00068575 55040 2024-05-07 20:06:33,556 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.164969 Performance: 68.403 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 20:06:41,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 81.173 -26759 8896.6 -35655 -35655 -0.00049527 -0.00016191 -0.00050479 55255 2024-05-07 20:06:56,513 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.160500 Performance: 68.427 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:07:02,873 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 79.431 -26924 8705.8 -35630 -35630 -0.00053336 -0.00038097 -0.00021906 55517 2024-05-07 20:07:18,811 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.159702 Performance: 68.457 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-07 20:07:26,506 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 79.554 -27138 8719.3 -35857 -35857 -0.00043812 -0.00057146 -0.00076195 55699 2024-05-07 20:07:41,270 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.161065 Performance: 68.486 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-07 20:08:02,570 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 80.489 -27121 8821.7 -35943 -35943 -0.00057146 -0.00057146 -0.00087624 55924 2024-05-07 20:08:17,567 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.160374 Performance: 68.372 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-07 20:08:42,569 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 80.075 -26814 8776.3 -35590 -35590 -0.00032383 -0.00043812 -0.00034764 56141 2024-05-07 20:08:58,878 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.145584 Performance: 68.209 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-07 20:09:10,957 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 79.098 -27036 8669.2 -35705 -35705 -0.00057146 -0.00041907 -0.00082386 56341 2024-05-07 20:09:27,146 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.160638 Performance: 68.179 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 20:09:35,641 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 78.855 -27104 8642.6 -35746 -35746 -0.00060956 -0.00059051 -0.00054289 56529 2024-05-07 20:09:51,871 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.152475 Performance: 68.186 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 20:10:03,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 79.831 -26819 8749.6 -35569 -35569 -0.00053336 -0.00045717 -0.00026668 56767 2024-05-07 20:10:19,725 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.165129 Performance: 68.160 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-07 20:10:26,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 80.222 -26923 8792.4 -35715 -35715 -0.00061908 -0.00055956 -0.00073337 56973 2024-05-07 20:10:42,617 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.169277 Performance: 68.185 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 20:10:51,308 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 80.693 -26849 8844 -35693 -35693 -0.0003905 -0.00032383 -0.00041907 57210 2024-05-07 20:11:09,213 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.153782 Performance: 68.172 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 20:11:22,869 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 79.791 -27063 8745.2 -35808 -35808 -0.00034288 -0.00032383 -0.00062861 57435 2024-05-07 20:11:38,876 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.149747 Performance: 68.130 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-07 20:11:45,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 79.589 -26858 8723.1 -35581 -35581 -6.667e-05 -0.00018096 -0.00076195 57678 2024-05-07 20:12:01,032 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.152581 Performance: 68.161 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 20:12:12,798 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 80.467 -26954 8819.2 -35773 -35773 -0.00073814 -0.00043812 -0.00044288 57882 2024-05-07 20:12:28,951 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.154243 Performance: 68.136 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-07 20:12:48,826 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 79.138 -27033 8673.6 -35706 -35706 3.8097e-05 -0.00011429 -0.00034288 58096 2024-05-07 20:13:04,684 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.145444 Performance: 68.034 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-07 20:13:20,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 80.713 -26877 8846.3 -35723 -35723 -0.00049527 -0.00038097 -0.00051431 58354 2024-05-07 20:13:36,990 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.156793 Performance: 67.967 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 20:13:42,846 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 80.067 -26980 8775.4 -35756 -35756 -0.00020954 -0.00030478 -0.00017144 58531 2024-05-07 20:14:01,801 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.142377 Performance: 67.973 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 20:14:15,449 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 79.469 -27084 8709.9 -35794 -35794 -0.00046669 -0.00044764 -0.0007048 58728 2024-05-07 20:14:31,662 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.155124 Performance: 67.930 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 20:14:38,705 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 79.053 -26893 8664.3 -35558 -35558 -0.00030478 -0.00055241 -0.00064766 58942 2024-05-07 20:14:54,843 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.152869 Performance: 67.952 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 20:15:01,195 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 79.702 -27023 8735.4 -35758 -35758 -0.00052384 -0.00026668 -0.00040955 59126 2024-05-07 20:15:17,354 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.158363 Performance: 67.980 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 20:15:24,663 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 81.88 -26753 8974.2 -35727 -35727 -0.00022382 -0.00091434 -0.00041907 59352 2024-05-07 20:15:40,493 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.151681 Performance: 68.002 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-07 20:15:48,516 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 81.352 -26784 8916.3 -35701 -35701 -0.00022858 -0.00063813 -0.00053336 59620 2024-05-07 20:16:04,299 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.158042 Performance: 68.017 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 20:16:10,347 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 80.131 -27119 8782.4 -35901 -35901 -0.00014763 -0.0007048 -0.00022858 59804 2024-05-07 20:16:27,330 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.162005 Performance: 68.040 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-07 20:16:34,643 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 79.955 -26918 8763.2 -35682 -35682 -0.00044764 -0.00047622 -0.00030478 60054 2024-05-07 20:16:50,368 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.158904 Performance: 68.062 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-07 20:17:06,580 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 79.176 -27006 8677.8 -35683 -35683 -0.00045717 -0.00044764 -0.00053336 60254 2024-05-07 20:17:28,265 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.161706 Performance: 67.944 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 20:17:52,305 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 80.323 -26921 8803.5 -35725 -35725 -0.00044764 -0.00045717 -0.00062384 60461 2024-05-07 20:18:08,502 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.141184 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:18:17,524 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 80.486 -26869 8821.3 -35690 -35690 -0.00041907 -0.00055241 -0.00022858 60714 2024-05-07 20:18:33,484 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.148798 Performance: 67.810 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:18:53,497 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 81.037 -26887 8881.7 -35769 -35769 -0.00030478 -0.00073337 -0.00076195 60922 2024-05-07 20:19:09,385 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.159887 Performance: 67.714 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 20:19:18,044 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 79.465 -27074 8709.5 -35784 -35784 -0.00041907 -0.00034288 -0.00076195 61165 2024-05-07 20:19:33,893 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.155828 Performance: 67.723 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 20:19:39,179 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 80.452 -26906 8817.6 -35724 -35724 -0.00040002 -0.00045717 -0.00012382 61374 2024-05-07 20:19:57,207 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.159958 Performance: 67.743 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 20:20:03,095 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 80.771 -26817 8852.6 -35669 -35669 -0.00027621 -0.00055241 -0.00067623 61616 2024-05-07 20:20:17,870 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.151241 Performance: 67.788 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 20:20:27,809 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 79.002 -27142 8658.7 -35801 -35801 -0.00045717 -0.00058099 -0.00015239 61809 2024-05-07 20:20:43,421 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.158230 Performance: 67.787 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 20:21:11,424 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 79.502 -26932 8713.6 -35646 -35646 -0.00045717 -0.00072385 -0.00068575 62050 2024-05-07 20:21:30,521 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.164681 Performance: 67.591 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:21:52,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 79.575 -27011 8721.5 -35732 -35732 -0.00041907 -0.00049527 -0.00082862 62246 2024-05-07 20:22:08,049 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.157115 Performance: 67.483 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:22:26,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 79.999 -26945 8768 -35713 -35713 -0.00053336 -0.000781 -0.00023811 62456 2024-05-07 20:22:41,604 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.159085 Performance: 67.412 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:22:48,190 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 79.225 -26986 8683.2 -35669 -35669 -0.00022858 -0.00058099 -0.00049527 62655 2024-05-07 20:23:03,428 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.159190 Performance: 67.446 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:23:10,998 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 81.008 -26799 8878.6 -35677 -35677 -0.00061908 -0.00069528 -0.00048574 62849 2024-05-07 20:23:26,013 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.153113 Performance: 67.473 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:23:32,013 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 80.979 -26942 8875.4 -35818 -35818 -0.00059051 -0.0003524 -0.00036193 63055 2024-05-07 20:23:49,260 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.150088 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:24:05,281 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 79.905 -27144 8757.7 -35902 -35902 -0.00023811 -0.00073337 -0.00076195 63271 2024-05-07 20:24:20,540 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.169581 Performance: 67.444 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:24:35,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 80.918 -26961 8868.7 -35830 -35830 -0.0006667 -0.00020954 -0.00064766 63475 2024-05-07 20:24:50,330 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.162142 Performance: 67.407 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:24:56,105 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 80.872 -26894 8863.7 -35758 -35758 -0.00051431 -0.00047622 -0.00019049 63726 2024-05-07 20:25:11,083 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.159954 Performance: 67.450 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:25:24,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 80.481 -26960 8820.8 -35781 -35781 -0.00044764 -0.00013334 -0.00026668 63923 2024-05-07 20:25:39,953 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.170182 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:25:47,905 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 78.711 -27155 8626.8 -35782 -35782 -8.5719e-05 -0.00060956 -0.00049527 64113 2024-05-07 20:26:02,562 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.156208 Performance: 67.448 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:26:20,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 80.122 -27034 8781.4 -35815 -35815 -0.00030478 -0.00071433 -0.00015239 64302 2024-05-07 20:26:36,595 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.139187 Performance: 67.375 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 20:26:52,486 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 80.146 -26971 8784.1 -35755 -35755 -0.00046669 -0.0003524 -9.5243e-05 64525 2024-05-07 20:27:13,505 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.165276 Performance: 67.278 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 20:27:19,009 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 80.32 -26905 8803.2 -35708 -35708 -0.00058099 -0.00087624 -0.00049527 64721 2024-05-07 20:27:33,937 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.158396 Performance: 67.323 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-07 20:27:42,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 79.56 -26796 8719.8 -35516 -35516 -0.00026668 -0.0004286 -0.00067623 64983 2024-05-07 20:27:56,313 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.154236 Performance: 67.351 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 20:28:04,987 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 78.822 -27038 8639 -35677 -35677 -0.00055241 -0.00038097 -0.00038097 65181 2024-05-07 20:28:19,957 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.152159 Performance: 67.368 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 20:28:27,520 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 80.984 -26852 8875.9 -35728 -35728 -0.00050479 -0.00026668 -0.00056194 65391 2024-05-07 20:28:43,008 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.147819 Performance: 67.390 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:28:48,959 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 81.174 -26791 8896.8 -35688 -35688 -0.00034288 -0.00057146 -5.7146e-05 65593 2024-05-07 20:29:04,599 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.149119 Performance: 67.425 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:29:11,204 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 80.419 -26788 8814 -35602 -35602 -0.00022858 -0.00053336 -0.00059051 65805 2024-05-07 20:29:26,783 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.158506 Performance: 67.454 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:29:37,513 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 80.578 -26804 8831.4 -35635 -35635 -0.00040002 -7.6195e-05 -0.00080005 66008 2024-05-07 20:29:52,843 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.154607 Performance: 67.450 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:29:59,260 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 79.539 -27118 8717.5 -35835 -35835 -0.00044764 -0.00060956 -0.00064766 66207 2024-05-07 20:30:15,208 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.162366 Performance: 67.478 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:30:29,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 78.922 -27120 8650 -35770 -35770 -0.00051431 -0.0006667 -0.00049527 66428 2024-05-07 20:30:44,496 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.151535 Performance: 67.447 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:31:01,574 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 79.729 -26857 8738.4 -35595 -35595 -0.00059051 -0.00057146 -0.00046669 66638 2024-05-07 20:31:15,763 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.188504 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:31:34,970 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 79.775 -26954 8743.4 -35698 -35698 -0.00022858 -0.00026668 -0.00026668 66815 2024-05-07 20:31:50,615 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.162199 Performance: 67.323 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-07 20:31:56,582 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 79.386 -26979 8700.8 -35680 -35680 -0.00020954 -0.00068575 -0.00051431 67034 2024-05-07 20:32:12,113 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.165091 Performance: 67.357 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 20:32:18,156 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 79.986 -27038 8766.6 -35804 -35804 0.00042383 -0.00060956 -0.00020954 67236 2024-05-07 20:32:33,566 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.166581 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:32:39,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 79.347 -27024 8696.5 -35720 -35720 -9.5243e-05 -0.00013334 -5.7146e-05 67492 2024-05-07 20:32:54,989 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.161997 Performance: 67.427 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:33:02,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 79.816 -26918 8748 -35666 -35666 -0.00053336 -0.00057146 -0.00081909 67707 2024-05-07 20:33:18,007 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.160967 Performance: 67.449 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:33:25,673 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 79.171 -27153 8677.2 -35830 -35830 -0.00034288 -0.00060956 -0.00030478 67892 2024-05-07 20:33:40,692 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.154951 Performance: 67.473 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:33:47,765 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 79.9 -27064 8757.1 -35821 -35821 -0.00051431 -0.00031907 -0.0004905 68118 2024-05-07 20:34:03,201 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.161668 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:34:11,499 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 79.957 -26985 8763.4 -35748 -35748 -0.00036193 -0.00072385 -0.00019049 68334 2024-05-07 20:34:26,369 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.157652 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:34:31,970 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 80.664 -26787 8840.9 -35628 -35628 -0.00058099 -0.00032383 -9.5243e-05 68549 2024-05-07 20:34:47,081 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.149947 Performance: 67.558 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:34:54,374 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 81.002 -27049 8877.9 -35927 -35927 -0.00024763 -0.00076195 -0.00032383 68739 2024-05-07 20:35:09,563 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.152652 Performance: 67.583 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 20:35:26,636 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 80.381 -26905 8809.9 -35714 -35714 -0.00051908 -0.00030478 -0.000781 68973 2024-05-07 20:35:41,994 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.156011 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:35:55,577 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 80.869 -26831 8863.3 -35695 -35695 -0.00032383 -0.00060956 -0.00059051 69221 2024-05-07 20:36:16,029 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.159637 Performance: 67.459 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:36:22,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 79.235 -27145 8684.2 -35829 -35829 -0.00041907 -0.00010477 -0.00060956 69446 2024-05-07 20:36:37,815 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.167901 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:36:42,885 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 79.765 -26919 8742.3 -35662 -35662 -0.0004286 -0.00080957 -0.00068575 69668 2024-05-07 20:36:58,248 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.160070 Performance: 67.532 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:37:03,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 79.345 -27087 8696.3 -35783 -35783 -0.00032383 -0.00064766 -0.00019049 69864 2024-05-07 20:37:19,031 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.152096 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:37:24,158 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 79.912 -27010 8758.5 -35768 -35768 0.00012382 -0.00075242 -0.00053336 70086 2024-05-07 20:37:39,545 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.155636 Performance: 67.611 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:37:49,095 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 79.321 -26943 8693.7 -35637 -35637 -0.00060956 -0.00022858 -0.00030478 70332 2024-05-07 20:38:03,805 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.157473 Performance: 67.621 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:38:10,503 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 80.764 -27004 8851.9 -35856 -35856 -0.00023811 -0.00019049 -0.00041907 70531 2024-05-07 20:38:25,217 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.132906 Performance: 67.654 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:38:38,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 80.729 -26850 8848 -35698 -35698 -0.00031668 -0.00055241 -0.00045717 70781 2024-05-07 20:38:54,251 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.145455 Performance: 67.626 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 20:38:58,945 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 79.588 -26930 8722.9 -35653 -35653 -0.00041907 -0.00064766 -0.00013334 70982 2024-05-07 20:39:15,956 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.148689 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:39:21,820 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 79.649 -26975 8729.7 -35704 -35704 -0.00041907 -0.00020477 -0.00057146 71210 2024-05-07 20:39:37,482 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.152969 Performance: 67.689 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 20:39:52,273 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 80.786 -26827 8854.3 -35681 -35681 -0.00034288 -0.00091434 -0.00081909 71414 2024-05-07 20:40:12,616 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.155860 Performance: 67.613 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:40:33,327 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 80.251 -26926 8795.6 -35722 -35722 -0.00020954 -0.00053336 -3.8097e-05 71606 2024-05-07 20:40:48,824 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.158901 Performance: 67.529 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:40:54,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 80.446 -27092 8817 -35909 -35909 -0.00038097 -0.00082862 -0.00022858 71778 2024-05-07 20:41:09,604 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.155134 Performance: 67.567 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:41:14,703 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 80.083 -26894 8777.2 -35671 -35671 -0.00038097 -0.00057146 -0.00062861 72053 2024-05-07 20:41:30,084 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.150108 Performance: 67.607 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:41:36,080 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 80.125 -26881 8781.8 -35663 -35663 -0.00016191 -0.00044764 -0.00079052 72257 2024-05-07 20:41:51,816 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.144277 Performance: 67.637 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 20:42:02,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 79.375 -27139 8699.6 -35838 -35838 -0.00048574 -0.00080005 -0.00010477 72443 2024-05-07 20:42:18,011 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.159007 Performance: 67.632 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 20:42:22,155 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 80.808 -26808 8856.7 -35665 -35665 -0.00053336 -0.00015715 -0.00072385 72645 2024-05-07 20:42:40,202 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.150305 Performance: 67.658 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:42:48,155 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 79.605 -27052 8724.8 -35776 -35776 -0.00027621 -0.00037145 -0.00076195 72810 2024-05-07 20:43:03,693 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.140637 Performance: 67.673 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:43:14,528 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 80.278 -26977 8798.5 -35776 -35776 -0.00026668 -0.00013334 -0.00040002 73063 2024-05-07 20:43:29,447 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.149698 Performance: 67.672 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:43:36,264 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 79.523 -27154 8715.9 -35870 -35870 -0.00055241 -0.00015239 -0.00049527 73229 2024-05-07 20:43:55,507 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.149850 Performance: 67.668 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:44:00,255 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 79.493 -27093 8712.5 -35806 -35806 -0.00064766 -0.00041907 -0.00067623 73456 2024-05-07 20:44:15,667 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.178884 Performance: 67.709 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-07 20:45:11,526 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 79.416 -26979 8704 -35683 -35683 -0.00026668 -0.00072385 -0.00023811 73675 2024-05-07 20:45:26,752 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.162650 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 20:45:31,475 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 80.015 -27102 8769.7 -35871 -35871 -0.00037145 -0.00053336 -0.00064766 73886 2024-05-07 20:45:47,829 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.163467 Performance: 67.397 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:45:57,520 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 79.087 -27065 8668 -35733 -35733 -0.00041907 -0.00085719 -0.00020954 74136 2024-05-07 20:46:12,493 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.158331 Performance: 67.404 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:46:17,409 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 79.624 -26978 8726.8 -35705 -35705 -0.00032383 1.9049e-05 -0.00038097 74330 2024-05-07 20:46:32,308 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.153285 Performance: 67.448 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:46:38,672 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 80.276 -26721 8798.3 -35519 -35519 -0.00060956 -0.00060956 -0.00030478 74543 2024-05-07 20:46:53,712 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.158326 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:47:00,614 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 78.831 -26870 8640 -35510 -35510 -0.00028573 -0.00050479 -0.00026668 74787 2024-05-07 20:47:16,065 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.132806 Performance: 67.504 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:47:22,972 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 80.237 -26925 8794 -35719 -35719 -0.00038097 -0.00045717 -0.00040002 74998 2024-05-07 20:47:38,180 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.132898 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:47:49,383 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 80.711 -26892 8846 -35738 -35738 -0.00053336 -0.00038097 -5.7146e-05 75158 2024-05-07 20:48:05,147 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.130448 Performance: 67.520 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:48:17,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 81.01 -26700 8878.8 -35579 -35579 -0.00064766 -0.00047622 -0.0006667 75386 2024-05-07 20:48:33,625 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.134920 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:48:42,321 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 79.084 -27121 8667.7 -35788 -35788 -0.0004286 -0.00040002 -0.00079052 75577 2024-05-07 20:48:57,980 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.135912 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 20:49:23,231 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 80.608 -26791 8834.7 -35625 -35625 -0.00019049 -0.00047622 -0.00030478 75796 2024-05-07 20:49:38,826 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.155581 Performance: 67.395 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:49:57,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 79.322 -27026 8693.8 -35720 -35720 -5.7146e-05 -0.00068575 -0.00020001 76064 2024-05-07 20:50:13,578 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.154096 Performance: 67.328 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-07 20:50:19,366 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 78.987 -27038 8657.1 -35695 -35695 -0.00072861 -0.00073337 -0.00036193 76237 2024-05-07 20:50:35,422 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.160517 Performance: 67.356 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 20:50:42,079 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 80.031 -26938 8771.5 -35710 -35710 -0.00041907 -0.00045717 -0.00019049 76460 2024-05-07 20:50:57,914 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.161811 Performance: 67.379 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 20:51:04,671 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 80.601 -26834 8834 -35668 -35668 -0.0007048 -0.00044764 -0.00064766 76666 2024-05-07 20:51:20,319 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.158514 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:51:26,435 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 79.846 -26947 8751.2 -35699 -35699 -0.00056194 -0.0003524 -0.00076195 76900 2024-05-07 20:51:42,314 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.163830 Performance: 67.429 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:51:49,499 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 79.751 -27012 8740.8 -35753 -35753 -0.00028573 -0.00068575 -1.9049e-05 77091 2024-05-07 20:52:05,339 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.158561 Performance: 67.448 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:52:10,501 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 79.823 -27125 8748.7 -35874 -35874 -0.00037145 -0.00020954 -0.00015239 77276 2024-05-07 20:52:26,004 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.161244 Performance: 67.484 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:52:30,686 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 80.527 -27020 8825.9 -35846 -35846 -0.00045717 -0.0006667 -5.7146e-05 77503 2024-05-07 20:52:46,458 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.151373 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:52:52,265 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 80.199 -27006 8789.9 -35796 -35796 -0.00034288 -0.0005286 -0.00045717 77706 2024-05-07 20:53:08,085 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.157525 Performance: 67.550 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:53:17,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 80.678 -26839 8842.4 -35682 -35682 -0.00045717 -0.00020954 -0.00038097 77927 2024-05-07 20:53:33,141 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.151724 Performance: 67.554 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:53:49,960 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 81.616 -26686 8945.3 -35632 -35632 -1.9049e-05 -0.00085719 -0.00055241 78190 2024-05-07 20:54:11,464 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.158147 Performance: 67.462 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:54:31,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 80.169 -27133 8786.7 -35920 -35920 -0.00022858 -0.0006667 -0.00022858 78358 2024-05-07 20:54:47,634 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.157495 Performance: 67.387 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:54:52,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 80.342 -26830 8805.6 -35636 -35636 -0.0003143 -0.00017144 -0.00025716 78589 2024-05-07 20:55:09,318 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.165204 Performance: 67.415 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:55:15,041 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 80.592 -26813 8833 -35646 -35646 -0.00038097 -0.00038097 -0.00080005 78785 2024-05-07 20:55:30,446 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.151813 Performance: 67.447 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:55:36,298 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 79.782 -26994 8744.2 -35738 -35738 -0.00060956 -0.00022858 -0.00076195 79015 2024-05-07 20:55:52,079 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.150748 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:55:59,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 79.547 -26992 8718.4 -35710 -35710 -0.00049527 -0.00032383 -0.00010477 79191 2024-05-07 20:56:14,848 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.153149 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:56:20,279 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 80.153 -26969 8784.9 -35754 -35754 -0.00024763 -5.7146e-05 -0.00049527 79415 2024-05-07 20:56:38,408 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.153494 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 20:56:44,910 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 81.557 -26874 8938.8 -35813 -35813 -0.00045717 -0.00024763 -0.00063813 79632 2024-05-07 20:57:00,245 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.150951 Performance: 67.536 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:57:05,447 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 81.307 -26877 8911.3 -35788 -35788 -0.0007048 -5.7146e-05 -0.00051431 79844 2024-05-07 20:57:21,090 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.157486 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:57:28,114 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 80.001 -27057 8768.3 -35825 -35825 -0.0004286 -0.00020001 -0.00060003 80044 2024-05-07 20:57:43,894 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.148647 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 20:57:52,017 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 80.109 -26839 8780 -35619 -35619 0.00011429 -4.286e-05 -0.00020001 80270 2024-05-07 20:58:07,636 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.141537 Performance: 67.602 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:58:25,094 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 79.089 -27101 8668.3 -35769 -35769 -0.00053336 -0.00038097 -0.00021906 80497 2024-05-07 20:58:43,036 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.162646 Performance: 67.533 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:59:04,714 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 79.873 -26847 8754.2 -35602 -35602 -0.00014287 -0.00046669 -0.00053336 80707 2024-05-07 20:59:20,480 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.157925 Performance: 67.451 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:59:25,437 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 79.958 -27019 8763.5 -35782 -35782 -0.00048574 -6.667e-05 -0.00042383 80937 2024-05-07 20:59:42,892 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.153064 Performance: 67.473 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:59:50,079 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 80.332 -27084 8804.4 -35888 -35888 -0.00030478 -0.0007429 -0.00036193 81128 2024-05-07 21:00:05,490 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.163878 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:00:12,858 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 80.906 -26839 8867.4 -35706 -35706 -0.00038097 -0.00053336 -0.00080005 81342 2024-05-07 21:00:27,651 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.155390 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:00:34,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 80.161 -26903 8785.7 -35689 -35689 -0.00053336 -0.00015239 -0.0007048 81575 2024-05-07 21:00:49,869 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.153193 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:00:56,953 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 80.103 -26863 8779.4 -35642 -35642 -0.00060956 -0.00053336 -0.00015239 81762 2024-05-07 21:01:12,076 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.156853 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:01:18,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 80.436 -26858 8815.9 -35674 -35674 -0.00053336 -0.00057146 -0.00059051 81969 2024-05-07 21:01:33,559 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.151887 Performance: 67.592 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 21:01:40,338 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 80.959 -26893 8873.2 -35767 -35767 -0.00026668 -0.00024763 -0.00059051 82167 2024-05-07 21:01:55,321 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.149486 Performance: 67.618 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:02:01,180 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 79.964 -26918 8764.1 -35682 -35682 -0.00059051 -0.000781 -0.0006667 82410 2024-05-07 21:02:18,328 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.168072 Performance: 67.635 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 21:02:25,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 81.852 -26712 8971 -35683 -35683 -0.00015239 -0.00035716 -0.00064766 82601 2024-05-07 21:02:40,706 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.157756 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 21:02:53,621 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 79.902 -26843 8757.4 -35600 -35600 -0.00020954 -0.00017144 -0.00022858 82808 2024-05-07 21:03:13,900 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.141334 Performance: 67.605 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 21:03:33,008 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 78.843 -27026 8641.3 -35667 -35667 -0.00026668 -0.00015239 -0.00080005 83034 2024-05-07 21:03:48,091 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.166912 Performance: 67.547 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:03:53,665 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 81.559 -26646 8939 -35585 -35585 -0.00065718 -0.0003905 -0.00041431 83289 2024-05-07 21:04:08,675 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.136785 Performance: 67.580 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:04:25,643 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 80.779 -26607 8853.5 -35460 -35460 -0.00032383 -0.00022858 -0.00062861 83519 2024-05-07 21:04:41,520 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.153050 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:04:51,770 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 80.782 -26951 8853.8 -35805 -35805 -0.00049527 -0.00060956 -0.00034288 83723 2024-05-07 21:05:05,910 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.141344 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:05:15,452 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 79.774 -26971 8743.3 -35714 -35714 -0.00034288 -0.00022858 -0.000781 83931 2024-05-07 21:05:31,476 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.142645 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:05:39,242 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 79.715 -26934 8736.9 -35671 -35671 -0.00032383 -0.00030478 -0.00026668 84154 2024-05-07 21:05:54,551 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.153827 Performance: 67.556 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:06:01,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 79.72 -27120 8737.4 -35858 -35858 -0.00024763 -0.00048574 -0.00022144 84354 2024-05-07 21:06:17,440 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.154527 Performance: 67.574 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:06:24,521 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 79.657 -27085 8730.5 -35816 -35816 -0.00057146 -0.00029525 -0.00046669 84565 2024-05-07 21:06:40,189 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.148602 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 21:06:46,371 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 80.43 -27021 8815.2 -35837 -35837 -0.00040955 -0.00046669 -0.00038097 84771 2024-05-07 21:07:02,243 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.144736 Performance: 67.616 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:07:21,901 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 80.345 -26825 8805.9 -35631 -35631 -0.00013334 -0.00060003 -0.00095243 85019 2024-05-07 21:07:37,068 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.153840 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:07:59,180 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 79.328 -26949 8694.4 -35643 -35643 -0.00028573 -0.00036193 -0.00020954 85224 2024-05-07 21:08:14,761 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.161756 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:08:24,610 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 79.166 -27102 8676.7 -35778 -35778 -0.00026668 -0.00024763 -0.00032383 85400 2024-05-07 21:08:40,405 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.155584 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:08:47,012 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 79.774 -27188 8743.4 -35932 -35932 -0.00029049 -0.00045717 -0.00012382 85575 2024-05-07 21:09:02,493 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.158504 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:09:08,141 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 80.251 -26944 8795.7 -35739 -35739 -0.00055241 -0.00046669 -0.00026668 85797 2024-05-07 21:09:25,458 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.159613 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:09:32,676 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 80.336 -26919 8804.9 -35724 -35724 -0.00053336 -0.00076195 -0.00055241 86041 2024-05-07 21:09:49,008 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.164133 Performance: 67.529 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:09:55,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 80.148 -26997 8784.3 -35781 -35781 -0.00047622 -7.6195e-05 -0.00020001 86244 2024-05-07 21:10:11,253 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.149708 Performance: 67.550 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:10:30,486 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 80.07 -27013 8775.7 -35788 -35788 -0.00045241 -0.00071433 -0.00064766 86427 2024-05-07 21:10:45,662 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.182098 Performance: 67.493 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:10:52,727 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 79.711 -27008 8736.4 -35745 -35745 -0.00045717 -0.00056908 -0.0006667 86640 2024-05-07 21:11:08,502 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.147422 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:11:14,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 80.606 -26891 8834.5 -35725 -35725 -0.00038097 -0.00034288 -0.00029525 86833 2024-05-07 21:11:29,852 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.147069 Performance: 67.538 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:11:36,870 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 81.785 -26743 8963.7 -35707 -35707 0.00029525 -0.00015239 -0.00041907 87042 2024-05-07 21:11:52,882 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.155087 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:12:12,593 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 80.981 -26808 8875.6 -35684 -35684 -0.00030478 -0.00030478 -0.0007048 87271 2024-05-07 21:12:27,887 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.159085 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:12:50,070 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 80.515 -26902 8824.6 -35727 -35727 0.00020001 -0.00015239 -0.00076195 87527 2024-05-07 21:13:05,761 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.198459 Performance: 67.416 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:13:18,241 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 80.286 -27005 8799.5 -35805 -35805 -0.00022858 -0.00017144 -0.00057146 87697 2024-05-07 21:13:33,585 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.160107 Performance: 67.402 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:13:43,507 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 80.571 -26880 8830.6 -35711 -35711 -0.00049527 -0.00017144 -0.0007429 87945 2024-05-07 21:13:58,789 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.159859 Performance: 67.405 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:14:04,739 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 79.77 -26751 8742.9 -35494 -35494 -0.00041907 -0.00033335 -0.00064766 88144 2024-05-07 21:14:22,139 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.143666 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:14:33,922 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 78.863 -26962 8643.4 -35605 -35605 -0.00043812 -0.00030478 -0.00087624 88372 2024-05-07 21:14:50,364 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.144407 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:14:57,377 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 78.782 -26997 8634.6 -35631 -35631 -0.00036193 -0.00080005 -0.00056194 88601 2024-05-07 21:15:13,405 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.146913 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:15:20,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 78.936 -26948 8651.5 -35599 -35599 -0.00038097 1.9049e-05 -4.7622e-05 88797 2024-05-07 21:15:35,982 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.155302 Performance: 67.438 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:15:42,852 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 79.111 -27088 8670.6 -35759 -35759 -0.00032383 -0.00026668 -0.0002643 88987 2024-05-07 21:15:59,098 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.163757 Performance: 67.454 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:16:12,687 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 80.851 -26749 8861.4 -35610 -35610 -0.00046669 0.00015239 -0.00041907 89235 2024-05-07 21:16:29,108 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.153980 Performance: 67.427 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:16:48,925 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 79.886 -27003 8755.6 -35759 -35759 -0.00030478 -0.00046669 -0.00072385 89429 2024-05-07 21:17:04,802 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.161258 Performance: 67.364 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 21:17:24,479 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 80.261 -26931 8796.7 -35728 -35728 -0.00045717 -0.00064766 -0.00034288 89639 2024-05-07 21:17:40,624 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.149186 Performance: 67.300 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-07 21:17:47,333 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 79.864 -26892 8753.2 -35645 -35645 -0.00049527 -0.00057622 -0.00060956 89832 2024-05-07 21:18:02,995 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.149264 Performance: 67.321 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 21:18:09,689 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 81.247 -26720 8904.7 -35625 -35625 -0.00019049 -0.00040955 -0.0006667 90044 2024-05-07 21:18:25,829 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.154392 Performance: 67.338 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 21:18:31,839 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 78.811 -27235 8637.8 -35873 -35873 -0.00038097 -0.00057146 -0.00078576 90201 2024-05-07 21:18:47,583 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.158287 Performance: 67.363 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 21:18:55,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 79.261 -26944 8687.1 -35631 -35631 -0.00034288 -0.00072385 -0.00040955 90447 2024-05-07 21:19:11,357 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.159817 Performance: 67.374 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 21:19:16,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 79.79 -26939 8745.1 -35684 -35684 -0.00026668 -0.00049527 -0.00011429 90683 2024-05-07 21:19:34,032 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.146843 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:19:41,726 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 81.017 -26718 8879.5 -35598 -35598 -0.00034288 -0.0006667 -0.00075242 90919 2024-05-07 21:19:57,971 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.165268 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:20:04,973 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 79.652 -26897 8729.9 -35627 -35627 -0.00057146 -0.00072385 -0.00047622 91135 2024-05-07 21:20:21,495 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.161079 Performance: 67.416 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:20:37,102 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 80.839 -26840 8860.1 -35700 -35700 -0.00032383 -0.00030478 -0.00072385 91312 2024-05-07 21:20:53,445 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.130902 Performance: 67.377 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 21:21:11,326 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 78.868 -27052 8644 -35696 -35696 -0.00037145 -0.0007429 -0.00011429 91558 2024-05-07 21:21:29,213 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.162282 Performance: 67.316 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 21:21:49,792 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 80.014 -26950 8769.6 -35720 -35720 -0.00039526 -0.00034288 -0.00088338 91756 2024-05-07 21:22:05,262 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.144005 Performance: 67.253 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 21:22:10,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 79.229 -27072 8683.6 -35756 -35756 -8.81e-05 -0.00040002 -0.00052384 91949 2024-05-07 21:22:26,599 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.150250 Performance: 67.279 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 21:22:36,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 79.729 -27075 8738.4 -35813 -35813 -0.00041907 -0.00076195 -0.00047622 92178 2024-05-07 21:22:52,137 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.137804 Performance: 67.280 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 21:23:07,510 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 80.613 -26853 8835.3 -35689 -35689 -0.00026668 -0.00051431 -0.00072385 92434 2024-05-07 21:23:22,623 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.145811 Performance: 67.251 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 21:24:06,638 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 79.224 -26891 8683 -35574 -35574 -0.00038097 -0.00086672 -0.00059051 92651 2024-05-07 21:24:22,034 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.146654 Performance: 67.049 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 21:24:31,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 79.892 -27062 8756.3 -35818 -35818 -0.00045717 -0.00038097 -0.0007048 92829 2024-05-07 21:24:47,026 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.157558 Performance: 67.054 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 21:24:53,207 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 79.951 -27131 8762.7 -35894 -35894 -0.00053336 -0.00054289 -0.00062861 93029 2024-05-07 21:25:08,655 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.155663 Performance: 67.078 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-07 21:25:15,254 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 80.754 -26941 8850.8 -35792 -35792 -0.00025716 -0.00011429 -0.00014287 93264 2024-05-07 21:25:30,656 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.163878 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-07 21:25:46,516 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 79.375 -27083 8699.6 -35782 -35782 -0.0007048 -0.00041907 -0.00020954 93476 2024-05-07 21:26:11,142 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.150001 Performance: 67.014 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:26:35,705 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 79.735 -26929 8739.1 -35668 -35668 -0.00053336 -0.0004286 -0.00030002 93746 2024-05-07 21:26:51,309 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.154468 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:26:58,344 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 80.916 -26888 8868.5 -35756 -35756 -0.00085719 -0.00038097 -0.00022858 93929 2024-05-07 21:27:14,426 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.154333 Performance: 66.945 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:27:23,021 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 80.559 -26941 8829.4 -35770 -35770 -0.00032383 -0.00060956 -5.7146e-05 94107 2024-05-07 21:27:39,452 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.157696 Performance: 66.949 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-07 21:27:44,940 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 79.634 -26961 8728 -35689 -35689 -0.00049527 -0.00080005 -0.00073337 94342 2024-05-07 21:28:00,917 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.157187 Performance: 66.975 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:28:07,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 80.07 -27065 8775.8 -35840 -35840 -0.00053336 -0.00018096 -0.00068575 94576 2024-05-07 21:28:23,095 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.150305 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:28:32,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 80.252 -27021 8795.7 -35817 -35817 -0.00037145 -0.00045717 -0.00043812 94787 2024-05-07 21:28:53,292 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.166073 Performance: 66.970 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:29:03,002 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 80.968 -26812 8874.2 -35686 -35686 -0.00038097 -0.00080005 -0.00019049 95036 2024-05-07 21:29:19,023 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.167925 Performance: 66.971 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:29:25,850 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 79.917 -26929 8759 -35688 -35688 0.00020954 -0.00034288 -0.00071909 95240 2024-05-07 21:29:40,809 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.153670 Performance: 66.994 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:29:46,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 80.211 -26995 8791.3 -35786 -35786 -0.00049527 -0.00053336 -0.00089529 95457 2024-05-07 21:30:02,181 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.155138 Performance: 67.020 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:30:25,093 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 80.963 -26939 8873.6 -35812 -35812 -0.0003524 -0.0004905 -0.00060956 95625 2024-05-07 21:30:41,125 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.150593 Performance: 66.944 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:30:59,730 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 80.536 -26847 8826.8 -35674 -35674 -0.00051431 -0.00013334 -0.00070956 95875 2024-05-07 21:31:15,482 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.149815 Performance: 66.895 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:31:22,509 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 80.645 -26924 8838.8 -35763 -35763 -0.00015239 -0.00015239 -0.00026668 96050 2024-05-07 21:31:38,496 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.154469 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:31:44,404 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 79.814 -26961 8747.7 -35709 -35709 -0.0006667 -0.00076671 -0.00076195 96262 2024-05-07 21:32:00,035 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.163865 Performance: 66.935 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:32:06,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 81.068 -26698 8885.1 -35583 -35583 -0.00048574 -8.5719e-05 -0.00085719 96493 2024-05-07 21:32:21,982 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.164128 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 21:32:28,387 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 79.914 -27091 8758.7 -35850 -35850 -0.00026668 -0.00047622 -0.00053336 96718 2024-05-07 21:32:43,600 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.148664 Performance: 66.981 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:32:50,954 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 80.058 -26930 8774.4 -35705 -35705 -0.00030478 -0.00036193 -0.00022858 96944 2024-05-07 21:33:05,962 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.152723 Performance: 67.001 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:33:14,578 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 79.854 -26986 8752.1 -35739 -35739 -0.00040002 -0.0006929 -0.00041907 97178 2024-05-07 21:33:29,273 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.151663 Performance: 67.015 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:33:39,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 79.205 -26956 8680.9 -35637 -35637 0.00030478 -0.00028573 -0.00073337 97383 2024-05-07 21:33:54,445 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.147445 Performance: 67.018 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:34:02,333 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 80.011 -26874 8769.4 -35643 -35643 -0.00041907 -0.00061908 -0.00038097 97608 2024-05-07 21:34:21,871 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.157079 Performance: 67.009 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:34:28,334 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 78.933 -27163 8651.2 -35814 -35814 -0.00032383 -0.00048098 -0.00045717 97787 2024-05-07 21:34:43,260 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.144467 Performance: 67.034 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 21:35:15,388 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 79.43 -27147 8705.7 -35853 -35853 -0.00060003 -0.00071433 -0.00055717 98019 2024-05-07 21:35:37,046 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.159382 Performance: 66.876 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 21:35:46,121 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 81.024 -26884 8880.3 -35764 -35764 -2.8573e-05 -0.00075242 -0.00068575 98239 2024-05-07 21:36:01,783 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.152349 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:36:10,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 79.655 -27027 8730.3 -35757 -35757 3.8097e-05 -0.00030478 -0.00022858 98422 2024-05-07 21:36:26,678 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.149608 Performance: 66.888 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:36:35,510 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 79.101 -27047 8669.5 -35716 -35716 -0.00038097 -8.5719e-05 -0.0003524 98653 2024-05-07 21:36:51,194 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.154891 Performance: 66.895 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:37:02,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 80.175 -27103 8787.2 -35890 -35890 -0.00034288 -0.00043812 -0.00050479 98854 2024-05-07 21:37:17,455 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.158379 Performance: 66.893 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:37:28,998 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 80.218 -26911 8792 -35703 -35703 -0.00053336 -0.00030478 -0.00041907 99140 2024-05-07 21:37:44,825 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.166500 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:37:51,970 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 81.913 -26749 8977.8 -35727 -35727 -0.00060003 -0.00053336 -0.00026668 99342 2024-05-07 21:38:07,160 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.162413 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:38:15,449 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 80.371 -26795 8808.8 -35604 -35604 -0.00055241 -0.00040002 -0.00061432 99601 2024-05-07 21:38:30,998 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.153422 Performance: 66.915 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:38:38,894 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 80.435 -27027 8815.8 -35843 -35843 2.3811e-05 -5.7146e-05 -0.00037145 99775 2024-05-07 21:38:54,202 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.143245 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:39:05,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 78.977 -26871 8656 -35527 -35527 -0.00040002 -0.00053336 -0.00073337 99988 2024-05-07 21:39:21,467 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.162334 Performance: 66.921 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:39:30,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 80.148 -26947 8784.3 -35731 -35731 -0.00065718 -0.00067623 -0.00017144 1.0018e+05 2024-05-07 21:39:46,258 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.150225 Performance: 66.927 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:39:55,433 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 80.082 -27093 8777.1 -35870 -35870 -3.8097e-05 -0.00026668 -0.00064766 1.0036e+05 2024-05-07 21:40:12,263 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.154657 Performance: 66.926 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:40:17,310 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 81.577 -26911 8941 -35852 -35852 -0.00049527 -0.00023811 0 1.0059e+05 2024-05-07 21:40:36,227 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.152528 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:40:43,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 80.942 -26817 8871.4 -35688 -35688 -0.00019049 -0.00064766 -0.00066194 1.0081e+05 2024-05-07 21:40:59,305 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.150745 Performance: 66.951 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-07 21:41:05,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 80.209 -26885 8791.1 -35676 -35676 -0.00057146 -0.0007429 -0.00060956 1.0099e+05 2024-05-07 21:41:21,659 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.162099 Performance: 66.970 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:41:44,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 80.204 -26846 8790.4 -35636 -35636 -0.00011429 -0.00053336 -0.00054289 1.0118e+05 2024-05-07 21:41:59,901 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.155482 Performance: 66.902 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:42:19,235 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 80.111 -26974 8780.2 -35755 -35755 -0.00012382 -0.00047622 -0.00015239 1.0136e+05 2024-05-07 21:42:34,592 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.164523 Performance: 66.854 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 21:42:44,164 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 81.715 -26663 8956 -35619 -35619 -0.00041907 -0.00062861 1.9049e-05 1.0154e+05 2024-05-07 21:42:59,737 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.157242 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 21:43:06,207 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 79.359 -27055 8697.9 -35753 -35753 -0.00037145 -0.00068575 -0.00053336 1.0177e+05 2024-05-07 21:43:22,084 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.156514 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 21:43:27,696 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 80.419 -26905 8814 -35719 -35719 -0.00033335 -0.00063813 -7.6195e-05 1.0198e+05 2024-05-07 21:43:43,542 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.154753 Performance: 66.900 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:43:51,105 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 80.027 -27074 8771.1 -35845 -35845 -0.0003143 -0.00040002 -0.00068575 1.0219e+05 2024-05-07 21:44:07,216 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.145699 Performance: 66.912 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:44:12,450 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 80.539 -27054 8827.2 -35881 -35881 -0.00038097 -0.00034288 -0.00053336 1.024e+05 2024-05-07 21:44:30,094 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.151814 Performance: 66.928 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:44:38,293 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 80.139 -26832 8783.4 -35615 -35615 -0.00016191 -0.00021906 -1.9049e-05 1.0264e+05 2024-05-07 21:44:54,020 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.153416 Performance: 66.938 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:45:01,315 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 80.625 -26671 8836.6 -35508 -35508 -0.00041907 -0.00040955 -0.00076195 1.0289e+05 2024-05-07 21:45:17,196 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.162616 Performance: 66.952 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 21:45:22,759 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 80.001 -26990 8768.2 -35758 -35758 -0.00015239 -0.00072385 -0.00079052 1.0306e+05 2024-05-07 21:45:38,536 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.157767 Performance: 66.976 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:45:55,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 80.426 -26820 8814.8 -35635 -35635 -0.00015239 -0.00055241 -0.00068575 1.0328e+05 2024-05-07 21:46:10,457 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.155783 Performance: 66.943 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:46:30,589 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 80.341 -26960 8805.4 -35765 -35765 -1.9049e-05 -0.00059051 -0.00015239 1.0344e+05 2024-05-07 21:46:45,948 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.156019 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 21:46:54,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 79.897 -26986 8756.8 -35743 -35743 -0.00043812 -0.00015239 -0.00046669 1.0369e+05 2024-05-07 21:47:10,130 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.149931 Performance: 66.901 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:47:16,964 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 80.96 -26954 8873.3 -35827 -35827 -0.00032383 -0.00038097 -0.00053336 1.0387e+05 2024-05-07 21:47:33,635 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.143821 Performance: 66.913 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:47:39,698 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 80.23 -27040 8793.3 -35833 -35833 -0.00057146 -0.00067623 -0.00022858 1.041e+05 2024-05-07 21:47:56,199 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.156691 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 21:48:03,003 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 80.201 -26960 8790.1 -35750 -35750 0.00032859 -0.00079052 -0.00045717 1.0431e+05 2024-05-07 21:48:19,234 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.160226 Performance: 66.945 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:48:26,302 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 79.929 -27156 8760.3 -35916 -35916 -0.00041907 -0.00019049 -0.00069528 1.0452e+05 2024-05-07 21:48:42,390 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.162538 Performance: 66.959 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 21:48:47,304 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 79.591 -26980 8723.3 -35703 -35703 -0.00049527 -0.00024763 -0.00015239 1.0476e+05 2024-05-07 21:49:04,651 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.155368 Performance: 66.977 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:49:12,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 79.642 -26975 8728.9 -35704 -35704 -0.00028573 -0.00050479 -0.00024763 1.0499e+05 2024-05-07 21:49:28,298 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.156978 Performance: 66.989 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:49:36,207 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 80.596 -26906 8833.4 -35739 -35739 -0.00040002 -0.00065242 -0.00047622 1.0521e+05 2024-05-07 21:49:52,225 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.161243 Performance: 66.999 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:49:58,766 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 80.092 -26851 8778.1 -35630 -35630 -0.00024763 -0.00037145 -0.00024763 1.0545e+05 2024-05-07 21:50:14,233 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.157427 Performance: 67.018 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:50:36,366 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 78.948 -26941 8652.8 -35594 -35594 -0.00026668 -0.0007429 -0.00022858 1.0567e+05 2024-05-07 21:50:51,635 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.149587 Performance: 66.958 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 21:51:13,172 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 79.698 -26925 8735 -35660 -35660 -0.00036193 3.8097e-05 -0.00017144 1.0586e+05 2024-05-07 21:51:28,285 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.166348 Performance: 66.901 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:51:36,114 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 80.543 -26803 8827.7 -35631 -35631 -0.0003524 -0.00037145 -0.00076195 1.0608e+05 2024-05-07 21:51:51,342 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.161025 Performance: 66.916 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 21:51:57,891 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 79.035 -26918 8662.3 -35580 -35580 -0.00041907 -0.00011429 -0.00064766 1.0632e+05 2024-05-07 21:52:13,505 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.159993 Performance: 66.935 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 21:52:19,282 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 80.366 -26909 8808.2 -35717 -35717 -0.00040002 -0.00060003 -0.00080005 1.0647e+05 2024-05-07 21:52:34,979 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.156086 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 21:52:41,706 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 80.615 -26823 8835.5 -35658 -35658 -0.00059051 -0.00068575 -0.00019049 1.0668e+05 2024-05-07 21:52:56,359 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.137430 Performance: 66.980 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:53:01,968 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 80.616 -26955 8835.6 -35790 -35790 -0.00043812 -0.00060956 -0.00053336 1.069e+05 2024-05-07 21:53:18,592 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.146847 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:53:24,523 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 78.985 -26937 8656.9 -35593 -35593 -0.00033335 -0.00051431 -0.00047622 1.0714e+05 2024-05-07 21:53:40,559 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.150713 Performance: 67.018 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:53:48,874 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 79.302 -27036 8691.6 -35727 -35727 -0.0003905 -0.00034288 -8.5719e-05 1.0733e+05 2024-05-07 21:54:05,075 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.150350 Performance: 67.025 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 21:54:10,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 80.239 -27070 8794.3 -35864 -35864 -0.00027621 -3.8097e-05 -0.00017144 1.0753e+05 2024-05-07 21:54:26,086 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.141918 Performance: 67.049 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 21:54:32,797 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 80.477 -26873 8820.4 -35694 -35694 -0.0005286 -0.0001762 0 1.0777e+05 2024-05-07 21:54:49,274 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.138546 Performance: 67.062 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-07 21:55:07,716 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 80.381 -26842 8809.9 -35652 -35652 -0.00044764 -0.00064766 -0.0007048 1.0798e+05 2024-05-07 21:55:23,010 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.146022 Performance: 67.022 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 21:55:40,199 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 80.036 -26936 8772 -35708 -35708 -9.5243e-05 -0.00034288 -0.00040002 1.082e+05 2024-05-07 21:55:57,041 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.166167 Performance: 66.980 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-07 21:56:03,531 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 81.074 -26723 8885.8 -35608 -35608 -0.00036193 -0.00017144 -0.00063813 1.0844e+05 2024-05-07 21:56:19,079 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.161999 Performance: 66.999 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 21:56:25,507 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 79.806 -27005 8746.8 -35752 -35752 -0.00026668 -0.00049527 -0.00049527 1.0861e+05 2024-05-07 21:56:41,201 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.358180 Performance: 67.017 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 21:56:46,550 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 80.217 -26899 8791.8 -35691 -35691 -0.00034288 -0.00072385 -0.00072385 1.0883e+05 2024-05-07 21:57:01,610 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.134472 Performance: 67.045 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 21:57:07,695 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 80.791 -26782 8854.7 -35636 -35636 -0.00063813 -0.00020954 -0.00019049 1.0903e+05 2024-05-07 21:57:23,475 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.151324 Performance: 67.064 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-07 21:57:29,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 79.243 -26938 8685.2 -35623 -35623 -0.00064766 -0.00080005 -0.00051431 1.0924e+05 2024-05-07 21:57:45,030 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.148062 Performance: 67.086 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-07 21:57:50,815 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 79.099 -27049 8669.4 -35719 -35719 -0.00045717 -0.00057146 -0.00081433 1.0942e+05 2024-05-07 21:58:06,592 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.140503 Performance: 67.107 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-07 21:58:12,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 79.535 -27065 8717.1 -35782 -35782 -0.00022858 -0.00053336 -0.00083814 1.0961e+05 2024-05-07 21:58:27,750 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.155497 Performance: 67.130 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-07 21:58:34,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 80.243 -26957 8794.7 -35752 -35752 -0.00026668 -0.00055241 -0.00013334 1.0984e+05 2024-05-07 21:58:50,043 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.157922 Performance: 67.148 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-07 21:58:54,761 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 80.407 -26884 8812.7 -35696 -35696 -3.8097e-05 -0.00054289 -0.00013334 1.1006e+05 2024-05-07 21:59:11,471 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.145369 Performance: 67.169 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 21:59:16,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 80.002 -26916 8768.3 -35684 -35684 -0.00048574 -0.00055241 -0.00085719 1.103e+05 2024-05-07 21:59:31,712 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.137992 Performance: 67.197 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-07 21:59:49,827 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 79.713 -26873 8736.6 -35610 -35610 -0.00034288 -0.00068575 -0.00026668 1.1052e+05 2024-05-07 22:00:04,635 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.151725 Performance: 67.161 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 22:00:28,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 80.212 -26844 8791.3 -35635 -35635 -0.00036193 -0.00049527 -7.6195e-05 1.1077e+05 2024-05-07 22:00:44,733 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.160274 Performance: 67.089 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-07 22:00:50,250 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 80.669 -26877 8841.4 -35719 -35719 -0.00053336 -0.00018096 -0.00020954 1.1096e+05 2024-05-07 22:01:06,245 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.171465 Performance: 67.110 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-07 22:01:10,921 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 80.673 -26759 8841.8 -35601 -35601 -0.00038097 -0.00053336 -0.00015239 1.1118e+05 2024-05-07 22:01:26,486 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.154993 Performance: 67.137 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-07 22:01:32,914 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 79.667 -27071 8731.6 -35803 -35803 0.00012382 -0.00024763 -0.00077147 1.1136e+05 2024-05-07 22:01:48,729 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.160064 Performance: 67.155 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-07 22:01:54,949 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 79.81 -27010 8747.3 -35757 -35757 -0.00030478 -0.00053336 -0.00057146 1.1159e+05 2024-05-07 22:02:10,974 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.163738 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 22:02:17,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 79.45 -27125 8707.8 -35833 -35833 -0.00051431 -0.00040002 -0.00085719 1.1177e+05 2024-05-07 22:02:31,607 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.162528 Performance: 67.198 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-07 22:02:37,814 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 79.504 -26994 8713.7 -35707 -35707 -0.00022858 -0.00057146 -0.00019049 1.12e+05 2024-05-07 22:02:52,825 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.153609 Performance: 67.220 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-07 22:02:58,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 80.75 -26977 8850.2 -35827 -35827 -0.00030478 -0.00047146 -0.00060956 1.1219e+05 2024-05-07 22:03:14,094 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.154401 Performance: 67.242 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-07 22:03:20,222 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 80.925 -26921 8869.5 -35791 -35791 -0.00025716 -0.00053336 -0.00020954 1.1237e+05 2024-05-07 22:03:37,280 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.156027 Performance: 67.254 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 22:03:42,923 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 80.379 -27052 8809.6 -35862 -35862 -0.00055241 -0.00043812 -0.00045717 1.1259e+05 2024-05-07 22:03:58,445 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.157139 Performance: 67.277 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 22:04:12,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 79.887 -27028 8755.7 -35783 -35783 -0.00083814 -0.00055241 -0.00029525 1.128e+05 2024-05-07 22:04:32,455 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.165300 Performance: 67.236 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-07 22:04:49,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 80.512 -26959 8824.2 -35783 -35783 -0.00054289 -0.00021906 -0.00064766 1.1302e+05 2024-05-07 22:05:05,378 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.165616 Performance: 67.200 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-07 22:05:11,161 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 80.969 -26924 8874.3 -35798 -35798 -0.00043812 -0.00076195 -0.00017144 1.132e+05 2024-05-07 22:05:27,100 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.168641 Performance: 67.220 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-07 22:05:32,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 80.016 -27015 8769.8 -35785 -35785 -0.00073337 -0.00080005 -0.00072385 1.1345e+05 2024-05-07 22:05:48,308 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.169767 Performance: 67.242 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-07 22:05:53,018 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 78.489 -27088 8602.5 -35691 -35691 -0.00053813 -0.00059051 -0.00040002 1.1365e+05 2024-05-07 22:06:08,010 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.158058 Performance: 67.271 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 22:06:13,027 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 80.494 -27026 8822.2 -35848 -35848 -0.00038097 -0.00053336 -0.00038097 1.1385e+05 2024-05-07 22:06:28,551 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.151294 Performance: 67.296 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 22:06:34,268 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 79.487 -27056 8711.9 -35768 -35768 -0.00049527 -0.00065718 -0.0001762 1.1409e+05 2024-05-07 22:06:49,947 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.153532 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 22:06:55,916 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 81.357 -26644 8916.8 -35561 -35561 -0.00034288 -0.00072385 -0.00041907 1.1432e+05 2024-05-07 22:07:11,486 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.156275 Performance: 67.337 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 22:07:16,573 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 81.43 -26884 8924.8 -35809 -35809 -0.00053336 -0.00034288 6.667e-05 1.1455e+05 2024-05-07 22:07:32,160 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.147456 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:07:38,484 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 80.123 -26894 8781.6 -35675 -35675 -0.00038097 -0.00051431 -0.00029525 1.1475e+05 2024-05-07 22:07:53,885 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.151221 Performance: 67.381 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 22:07:59,588 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 79.62 -27114 8726.4 -35841 -35841 -0.00053336 -0.00072385 -0.000781 1.1494e+05 2024-05-07 22:08:14,850 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.144775 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:08:19,232 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 79.23 -27069 8683.8 -35752 -35752 0 -0.00080005 -0.00060956 1.1517e+05 2024-05-07 22:08:36,650 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.148042 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:08:51,092 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 79.55 -26857 8718.8 -35575 -35575 -0.00020001 -0.00011429 -0.00080005 1.154e+05 2024-05-07 22:09:06,856 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.151445 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 22:09:28,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 81.256 -26764 8905.8 -35670 -35670 -0.00072385 -0.00041907 -0.00013334 1.156e+05 2024-05-07 22:09:44,211 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.154444 Performance: 67.343 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 22:09:53,115 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 80.171 -26944 8786.8 -35731 -35731 -0.00044764 -0.00011429 -0.00015239 1.1579e+05 2024-05-07 22:10:08,681 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.157123 Performance: 67.349 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:10:15,775 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 80.073 -26877 8776.1 -35653 -35653 -0.00012382 -0.00019049 -7.6195e-05 1.1601e+05 2024-05-07 22:10:31,006 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.157013 Performance: 67.365 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:10:36,237 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 80.347 -26823 8806.2 -35629 -35629 -0.00045717 -0.00067623 -0.00053336 1.1623e+05 2024-05-07 22:10:51,628 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.154579 Performance: 67.389 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 22:10:58,034 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 80.201 -26894 8790.1 -35684 -35684 -0.00038097 -0.00033335 -0.00062861 1.1643e+05 2024-05-07 22:11:12,986 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.155320 Performance: 67.410 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:11:18,458 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 81.132 -26693 8892.1 -35586 -35586 -0.00041907 -0.00075242 -0.00022858 1.1669e+05 2024-05-07 22:11:34,085 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.140690 Performance: 67.431 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:11:40,540 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 79.824 -26690 8748.9 -35439 -35439 -0.00025716 -0.0007048 -0.00019049 1.1691e+05 2024-05-07 22:11:57,247 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.149264 Performance: 67.443 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:12:04,010 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 80.322 -26930 8803.3 -35733 -35733 -0.00028097 -0.00062861 -0.00053336 1.1713e+05 2024-05-07 22:12:20,727 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.155102 Performance: 67.453 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:12:28,119 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 79.753 -26991 8741.1 -35732 -35732 -0.00056194 -5.7146e-05 -0.00025716 1.1739e+05 2024-05-07 22:12:43,692 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.145515 Performance: 67.466 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:12:49,896 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 80.484 -26869 8821.2 -35690 -35690 -0.00032383 -0.00064766 -0.0003143 1.1759e+05 2024-05-07 22:13:06,196 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.153345 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:13:23,776 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 80.668 -26946 8841.3 -35787 -35787 -0.00030478 -0.00020954 -0.00087624 1.1779e+05 2024-05-07 22:13:39,331 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.163180 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:13:56,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 79.656 -27031 8730.3 -35761 -35761 -0.00022858 -0.00080005 -0.00072385 1.1803e+05 2024-05-07 22:14:13,940 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.162550 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:14:20,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 79.751 -27241 8740.8 -35981 -35981 -0.00036193 -0.00019049 -0.00038097 1.1826e+05 2024-05-07 22:14:35,999 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.162121 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:14:41,337 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 78.988 -27038 8657.2 -35695 -35695 -0.0005667 -6.667e-05 -0.00026668 1.1845e+05 2024-05-07 22:14:57,537 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.169353 Performance: 67.439 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:15:04,184 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 79.746 -27060 8740.2 -35800 -35800 -0.0004286 -0.00057146 -0.00057146 1.1863e+05 2024-05-07 22:15:19,851 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.165064 Performance: 67.454 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:15:26,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 80.131 -26824 8782.4 -35607 -35607 -0.00045717 -0.00045717 -0.00019049 1.1886e+05 2024-05-07 22:15:42,183 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.150220 Performance: 67.470 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:15:50,668 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 80.448 -26796 8817.1 -35613 -35613 -0.00058099 -0.00023811 -0.00030478 1.1909e+05 2024-05-07 22:16:06,254 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.155533 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:16:14,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 79.459 -26934 8708.8 -35643 -35643 3.8097e-05 -0.00038097 -0.00049527 1.193e+05 2024-05-07 22:16:29,803 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.153445 Performance: 67.487 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:16:36,398 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 80.655 -27088 8839.9 -35927 -35927 -0.00040002 -0.00053336 -0.00031907 1.1949e+05 2024-05-07 22:16:52,101 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.164022 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:17:01,844 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 81.563 -26976 8939.4 -35915 -35915 -0.00053336 -0.00027621 -0.00053336 1.1968e+05 2024-05-07 22:17:17,844 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.158728 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:17:28,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 80.66 -26894 8840.4 -35735 -35735 -0.00032383 -0.00083814 -0.00038097 1.1992e+05 2024-05-07 22:17:44,113 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.160997 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:18:02,742 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 80.477 -26937 8820.4 -35757 -35757 -0.00041907 -0.00047622 -0.0003143 1.2011e+05 2024-05-07 22:18:22,108 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.150629 Performance: 67.441 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:18:53,245 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 80.759 -26821 8851.3 -35672 -35672 -0.00034288 -0.00034288 -0.00072385 1.2035e+05 2024-05-07 22:19:09,108 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.152247 Performance: 67.341 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 22:19:16,252 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 79.452 -27088 8708.1 -35796 -35796 -0.00024763 -3.8097e-05 -0.00077147 1.2056e+05 2024-05-07 22:19:31,936 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.139398 Performance: 67.355 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:19:41,900 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 79.392 -27184 8701.4 -35885 -35885 -0.00040002 -0.00026668 -0.00047622 1.2072e+05 2024-05-07 22:19:57,430 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.157831 Performance: 67.355 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:20:04,089 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 80.646 -26960 8838.9 -35798 -35798 -0.00036193 -0.00041907 -0.00068575 1.2093e+05 2024-05-07 22:20:23,654 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.163849 Performance: 67.353 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:20:28,641 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 79.07 -27013 8666.2 -35679 -35679 -0.0004286 -0.00053336 -0.00076195 1.2116e+05 2024-05-07 22:20:43,324 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.162241 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 22:20:48,678 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 81.084 -26860 8886.9 -35747 -35747 -0.00041431 -0.00022858 -0.00041907 1.2138e+05 2024-05-07 22:21:03,973 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.147916 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:21:13,666 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 80.801 -26817 8855.9 -35673 -35673 -4.7622e-05 -0.00072385 -0.00038097 1.2162e+05 2024-05-07 22:21:28,817 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.164017 Performance: 67.407 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:21:36,516 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 80.968 -26970 8874.2 -35844 -35844 -0.00068575 -0.00030478 -0.00040002 1.218e+05 2024-05-07 22:21:51,967 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.167685 Performance: 67.418 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:22:00,470 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 80.137 -27188 8783.1 -35971 -35971 -0.00033335 -0.00065718 -0.00017144 1.2201e+05 2024-05-07 22:22:15,581 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.171461 Performance: 67.428 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:22:40,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 81.411 -26912 8922.8 -35835 -35835 -0.00034288 -0.00033335 -6.667e-05 1.2227e+05 2024-05-07 22:22:56,216 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.146881 Performance: 67.359 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:23:18,565 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 79.785 -27043 8744.5 -35788 -35788 -0.00034288 -0.00027621 -0.00043812 1.2248e+05 2024-05-07 22:23:34,582 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.162755 Performance: 67.301 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-07 22:23:38,568 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 80.546 -26896 8828 -35724 -35724 -0.00024763 -0.00020954 -0.00026668 1.227e+05 2024-05-07 22:23:55,943 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.157837 Performance: 67.321 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 22:24:03,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 78.933 -26837 8651.2 -35488 -35488 -0.00019049 -0.00020954 -0.00077147 1.2299e+05 2024-05-07 22:24:20,273 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.166834 Performance: 67.327 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-07 22:24:27,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 79.701 -26849 8735.3 -35584 -35584 0.00015239 -0.00089529 -0.00083814 1.232e+05 2024-05-07 22:24:43,933 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.162736 Performance: 67.336 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 22:24:50,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 79.581 -27041 8722.2 -35763 -35763 -0.00043812 -0.00014287 -0.0005286 1.2336e+05 2024-05-07 22:25:05,553 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.156188 Performance: 67.354 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:25:11,040 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 79.988 -27122 8766.8 -35889 -35889 -0.00044764 -0.00041907 -0.00072385 1.236e+05 2024-05-07 22:25:26,751 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.159102 Performance: 67.374 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 22:25:33,663 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 80.592 -27054 8833 -35887 -35887 -0.00043812 -0.00013334 -0.00019049 1.2382e+05 2024-05-07 22:25:49,306 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.163330 Performance: 67.388 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 22:25:55,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 79.701 -27066 8735.3 -35801 -35801 -0.00049527 -0.00077862 -0.00079528 1.2399e+05 2024-05-07 22:26:11,057 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.166879 Performance: 67.406 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:26:18,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 80.122 -27033 8781.5 -35815 -35815 -0.00034288 -0.00049527 -5.7146e-05 1.2425e+05 2024-05-07 22:26:33,231 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.163347 Performance: 67.421 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:26:40,134 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 79.913 -26985 8758.5 -35743 -35743 -0.00030478 -0.00080005 -0.00022858 1.2451e+05 2024-05-07 22:26:55,513 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.162387 Performance: 67.436 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:27:15,526 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 80.352 -26872 8806.6 -35679 -35679 -0.00040002 -0.00049527 -0.00029525 1.2474e+05 2024-05-07 22:27:30,754 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.155942 Performance: 67.393 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 22:27:50,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 81.502 -26901 8932.7 -35834 -35834 -0.00032383 -0.00067623 -0.00064766 1.249e+05 2024-05-07 22:28:06,051 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.154458 Performance: 67.350 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 22:28:10,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 80.727 -26992 8847.7 -35840 -35840 -0.00041907 -0.00047622 -0.0003143 1.2509e+05 2024-05-07 22:28:27,251 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.151120 Performance: 67.370 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 22:28:34,204 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 80.686 -27205 8843.2 -36048 -36048 -0.00039526 -0.00032383 -0.00024763 1.2527e+05 2024-05-07 22:28:49,955 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.163980 Performance: 67.383 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 22:28:55,468 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 80.535 -26896 8826.8 -35723 -35723 -0.00033335 -0.00022858 -0.00081909 1.2547e+05 2024-05-07 22:29:10,671 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.150308 Performance: 67.405 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 22:29:17,213 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 80.62 -26765 8836 -35601 -35601 -0.00046669 -0.00049527 -0.00023811 1.2573e+05 2024-05-07 22:29:32,866 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.156215 Performance: 67.420 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 22:29:38,593 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 80.886 -26887 8865.3 -35753 -35753 0.00030478 -0.00030478 -0.00011429 1.259e+05 2024-05-07 22:29:54,052 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.162948 Performance: 67.440 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:29:58,558 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 80.239 -26882 8794.3 -35677 -35677 -0.00064766 -0.00043812 -0.00019049 1.2612e+05 2024-05-07 22:30:16,164 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.162834 Performance: 67.456 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:30:22,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 81.382 -26981 8919.5 -35900 -35900 -0.00068575 -0.00034288 -0.00060956 1.263e+05 2024-05-07 22:30:37,189 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.162480 Performance: 67.476 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:30:42,218 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 79.983 -26971 8766.2 -35737 -35737 -0.00043812 -0.00071433 -0.00076195 1.2653e+05 2024-05-07 22:30:58,777 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.151611 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:31:04,406 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 79.93 -26931 8760.4 -35691 -35691 -0.00049527 -0.00072385 -9.0481e-05 1.268e+05 2024-05-07 22:31:19,817 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.149600 Performance: 67.514 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 22:31:38,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 81.17 -26793 8896.3 -35689 -35689 -0.00022858 -0.00010477 -5.7146e-05 1.2706e+05 2024-05-07 22:31:53,624 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.151856 Performance: 67.478 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:32:10,504 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 79.945 -26940 8762.1 -35702 -35702 -0.00022858 -0.00022858 -0.0003143 1.2727e+05 2024-05-07 22:32:27,232 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.150298 Performance: 67.443 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:32:33,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 80.699 -26898 8844.7 -35743 -35743 -7.6195e-05 -0.00045717 -0.0006667 1.2747e+05 2024-05-07 22:32:49,481 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.152616 Performance: 67.457 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:32:55,769 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 79.653 -26979 8730.1 -35710 -35710 -0.00041907 -0.00023811 -0.00011429 1.2766e+05 2024-05-07 22:33:11,186 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.138674 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:33:23,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 80.14 -26924 8783.5 -35707 -35707 -0.00045717 -9.5243e-06 -0.00072385 1.2786e+05 2024-05-07 22:33:39,950 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.166151 Performance: 67.461 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:33:45,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 79.249 -27015 8685.7 -35701 -35701 -0.00019049 -0.00060956 -0.00040002 1.2809e+05 2024-05-07 22:34:01,207 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.157738 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:34:08,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 80.133 -26938 8782.7 -35721 -35721 -0.00026668 -0.00030478 -0.00025716 1.2835e+05 2024-05-07 22:34:24,755 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.163615 Performance: 67.489 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:34:31,611 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 79.802 -27048 8746.4 -35795 -35795 -0.0003143 -0.00028573 -0.00077147 1.2855e+05 2024-05-07 22:34:47,135 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.163752 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:34:52,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 79.711 -26870 8736.4 -35606 -35606 -0.00032383 -0.00023811 -0.00017144 1.2883e+05 2024-05-07 22:35:08,296 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.158804 Performance: 67.522 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 22:35:14,540 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 79.459 -26946 8708.8 -35654 -35654 -0.00045717 -0.00059051 -0.00040955 1.2905e+05 2024-05-07 22:35:30,130 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.165563 Performance: 67.539 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 22:35:36,043 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 80.21 -27061 8791.2 -35853 -35853 -0.00055241 -0.00062861 -0.00072385 1.2926e+05 2024-05-07 22:35:51,522 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.165677 Performance: 67.557 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 22:36:14,001 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 78.699 -27149 8625.5 -35775 -35775 -0.00053336 -0.00074766 -0.00062861 1.2947e+05 2024-05-07 22:36:29,331 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.150819 Performance: 67.504 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:36:49,291 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 79.164 -27041 8676.4 -35718 -35718 -0.00041907 -0.00062861 -0.00030478 1.2966e+05 2024-05-07 22:37:04,867 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.155887 Performance: 67.461 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:37:10,484 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 79.924 -26984 8759.8 -35744 -35744 -0.00034288 -0.0007429 -0.000781 1.2993e+05 2024-05-07 22:37:25,471 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.149438 Performance: 67.482 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:37:31,723 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 81.184 -26844 8897.8 -35742 -35742 -0.00045717 -0.00057146 -0.0007429 1.3015e+05 2024-05-07 22:37:47,206 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.159616 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:37:51,360 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 80.759 -26839 8851.2 -35690 -35690 3.8097e-05 -0.00045717 -0.00075242 1.3035e+05 2024-05-07 22:38:08,263 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.154005 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 22:38:14,770 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 80.498 -26901 8822.6 -35724 -35724 -0.00043812 -0.00073337 -0.00020001 1.3058e+05 2024-05-07 22:38:30,244 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.149065 Performance: 67.534 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 22:38:38,103 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 80.109 -27250 8780 -36030 -36030 -0.0004286 -0.00019049 -0.0006667 1.3075e+05 2024-05-07 22:38:53,344 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.146328 Performance: 67.545 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 22:38:59,350 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 79.856 -27284 8752.4 -36036 -36036 -0.00049527 -0.00026668 -0.00076195 1.3096e+05 2024-05-07 22:39:14,951 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.149881 Performance: 67.562 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 22:39:20,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 79.284 -27016 8689.6 -35705 -35705 -0.00059527 -7.6195e-05 -0.00030478 1.3126e+05 2024-05-07 22:39:36,084 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.152339 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:39:42,308 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 80.275 -26994 8798.2 -35792 -35792 -0.00038097 -0.00047622 -0.00061908 1.3146e+05 2024-05-07 22:39:58,227 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.147623 Performance: 67.596 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:40:02,815 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 79.779 -27198 8743.9 -35942 -35942 -0.00043812 -0.00034288 -0.00051431 1.3166e+05 2024-05-07 22:40:19,946 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.144079 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:40:26,977 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 80.736 -26852 8848.7 -35700 -35700 -0.00011429 -0.0003524 -0.00034288 1.3194e+05 2024-05-07 22:40:42,747 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.151923 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:41:01,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 80.01 -26958 8769.1 -35727 -35727 -0.00047622 -0.00062384 -0.00014287 1.3213e+05 2024-05-07 22:41:16,217 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.147467 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:41:40,227 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 80.524 -26870 8825.6 -35696 -35696 -0.00045717 -0.00053336 -0.0006667 1.3234e+05 2024-05-07 22:41:55,755 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.184642 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 22:42:01,381 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 80.203 -27005 8790.4 -35795 -35795 -0.00041907 -0.00047622 -0.00041907 1.3252e+05 2024-05-07 22:42:16,400 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.146861 Performance: 67.552 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 22:42:26,876 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 81.331 -26926 8913.9 -35840 -35840 0.00015239 -0.00026668 -0.00016191 1.3274e+05 2024-05-07 22:42:42,871 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.155086 Performance: 67.548 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 22:42:48,808 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 81.043 -26776 8882.4 -35658 -35658 -0.00038097 -0.00022858 -0.00028573 1.3294e+05 2024-05-07 22:43:04,772 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.154535 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 22:43:10,345 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 80.607 -26848 8834.6 -35683 -35683 -0.00022858 -0.00017144 -0.00015239 1.3317e+05 2024-05-07 22:43:26,348 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.154330 Performance: 67.580 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:43:31,486 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 79.3 -27000 8691.4 -35692 -35692 -0.00022858 -0.00057146 -0.00020954 1.3336e+05 2024-05-07 22:43:47,625 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.157697 Performance: 67.599 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:43:53,245 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 80.794 -26858 8855.1 -35713 -35713 -0.00062861 -0.00026668 -0.0006667 1.3357e+05 2024-05-07 22:44:09,313 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.154518 Performance: 67.615 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:44:15,100 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 79.092 -26918 8668.6 -35587 -35587 -0.00030478 -0.00047622 -0.00024763 1.3379e+05 2024-05-07 22:44:31,172 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.160057 Performance: 67.630 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 22:44:36,588 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 79.715 -26974 8736.9 -35711 -35711 -0.00040955 -0.00065718 -0.00045717 1.34e+05 2024-05-07 22:44:51,731 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.160287 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 22:44:57,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 81.08 -26860 8886.4 -35747 -35747 -0.0003143 -0.00038097 -0.00080957 1.3421e+05 2024-05-07 22:45:13,493 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.155647 Performance: 67.667 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 22:45:31,990 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 79.193 -27131 8679.6 -35811 -35811 -0.00045717 5.7146e-05 -0.00012382 1.3443e+05 2024-05-07 22:45:48,187 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.149566 Performance: 67.629 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 22:46:01,149 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 81.304 -26766 8911 -35677 -35677 -0.00047622 -0.00076195 -0.00015239 1.3465e+05 2024-05-07 22:46:23,372 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.149947 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:46:29,085 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 80.531 -26989 8826.3 -35816 -35816 -0.00068575 -0.00079052 -0.00049527 1.3485e+05 2024-05-07 22:46:45,140 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.155368 Performance: 67.605 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:46:50,773 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 79.964 -26974 8764.2 -35738 -35738 -0.00038097 -0.00083814 -0.00047622 1.3507e+05 2024-05-07 22:47:06,590 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.150997 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:47:12,643 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 80.511 -26805 8824.1 -35630 -35630 -0.00038574 6.1908e-05 -0.00043812 1.3529e+05 2024-05-07 22:47:28,458 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.154776 Performance: 67.637 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 22:47:34,590 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 79.665 -26973 8731.3 -35704 -35704 -0.00034288 -0.00011905 -0.00038097 1.3554e+05 2024-05-07 22:47:50,545 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.149672 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 22:47:56,154 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 80.034 -26982 8771.8 -35754 -35754 -0.00072385 -0.00027621 -0.00062861 1.3571e+05 2024-05-07 22:48:12,160 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.148455 Performance: 67.668 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 22:48:27,072 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 80.146 -26889 8784.1 -35673 -35673 -0.00038097 -0.0007429 -0.0003524 1.3594e+05 2024-05-07 22:48:42,917 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.147552 Performance: 67.646 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 22:48:51,848 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 79.737 -27130 8739.3 -35870 -35870 -0.0006667 -0.00062861 -0.00022858 1.3611e+05 2024-05-07 22:49:08,716 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.153493 Performance: 67.645 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 22:49:13,658 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 81.065 -26880 8884.8 -35765 -35765 -5.7146e-05 -0.00026668 -0.00072385 1.3636e+05 2024-05-07 22:49:29,709 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.169497 Performance: 67.664 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 22:49:36,177 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 80.055 -26958 8774.1 -35732 -35732 -0.00025716 -0.00080005 -0.0006667 1.3655e+05 2024-05-07 22:49:52,432 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.159685 Performance: 67.676 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 22:50:06,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 80.667 -26686 8841.1 -35528 -35528 -0.00030478 -0.00060003 -0.00067623 1.3678e+05 2024-05-07 22:50:26,641 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.137567 Performance: 67.640 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 22:50:48,133 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 80.421 -26924 8814.2 -35738 -35738 -0.00030478 -0.0003143 -0.00014287 1.3699e+05 2024-05-07 22:51:04,077 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.161876 Performance: 67.591 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:51:08,458 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 80.111 -27018 8780.2 -35798 -35798 -0.00053336 -0.00041907 -0.00076195 1.372e+05 2024-05-07 22:51:25,450 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.157820 Performance: 67.608 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:51:31,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 79.381 -27154 8700.2 -35855 -35855 -0.00026668 -0.00051431 -0.00062384 1.374e+05 2024-05-07 22:51:46,216 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.135045 Performance: 67.628 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 22:51:57,476 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 79.008 -27164 8659.4 -35823 -35823 -0.00060956 -0.00036431 -0.00064766 1.376e+05 2024-05-07 22:52:14,140 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.149905 Performance: 67.618 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:52:33,516 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 79.517 -26989 8715.2 -35704 -35704 -0.00036193 -0.00062861 -0.00043812 1.3783e+05 2024-05-07 22:52:48,743 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.151443 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:52:55,823 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 79.119 -26944 8671.5 -35616 -35616 -0.00037145 -0.00045717 -0.00063813 1.3802e+05 2024-05-07 22:53:11,895 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.152605 Performance: 67.591 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:53:17,801 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 81.015 -26868 8879.3 -35748 -35748 -0.00032383 -9.5243e-05 -0.0003905 1.3821e+05 2024-05-07 22:53:33,211 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.155374 Performance: 67.608 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 22:53:44,716 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 79.787 -27063 8744.7 -35808 -35808 -0.00064766 -0.00060956 -0.00043812 1.3842e+05 2024-05-07 22:54:00,626 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.154668 Performance: 67.601 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 22:54:13,973 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 80.647 -26782 8839 -35621 -35621 -0.00020954 -0.00049527 -0.0007048 1.3867e+05 2024-05-07 22:54:29,461 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.148733 Performance: 67.587 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 22:54:57,323 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 81.09 -26900 8887.5 -35787 -35787 -0.00055241 -0.00072385 -0.00068575 1.3887e+05 2024-05-07 22:55:13,994 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.134380 Performance: 67.511 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 22:55:31,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 79.911 -26864 8758.4 -35622 -35622 -0.00023335 -0.00045717 -4.7622e-05 1.3909e+05 2024-05-07 22:55:48,591 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.145588 Performance: 67.474 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:55:58,649 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 79.991 -27049 8767.1 -35816 -35816 -0.0006667 -0.00015239 -0.00069528 1.3926e+05 2024-05-07 22:56:13,364 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.131834 Performance: 67.478 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:56:30,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 81.303 -26966 8910.9 -35877 -35877 -0.0003524 0.00011429 -0.00083814 1.3951e+05 2024-05-07 22:56:45,446 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.144523 Performance: 67.452 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 22:56:51,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 78.859 -27147 8643 -35790 -35790 -0.00032383 -0.00038097 -0.00053336 1.3966e+05 2024-05-07 22:57:07,226 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.146755 Performance: 67.467 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 22:57:13,644 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 80.937 -26957 8870.8 -35828 -35828 -0.00052384 -0.00017144 -0.00010477 1.3987e+05 2024-05-07 22:57:28,516 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.154012 Performance: 67.484 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 22:57:37,543 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 80.453 -27222 8817.8 -36039 -36039 -0.00032383 0 -0.00073576 1.4004e+05 2024-05-07 22:57:53,140 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.156775 Performance: 67.488 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 22:57:58,165 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 79.705 -26930 8735.7 -35665 -35665 -0.00076195 -0.00033335 -0.00069528 1.4028e+05 2024-05-07 22:58:13,567 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.158553 Performance: 67.509 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 22:58:19,550 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 79.833 -27068 8749.8 -35817 -35817 -0.00051431 -0.00068575 -0.00026668 1.4053e+05 2024-05-07 22:58:34,883 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.153517 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 22:58:39,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 79.942 -27021 8761.8 -35783 -35783 -0.00048574 -0.00016191 -0.00034288 1.4075e+05 2024-05-07 22:58:55,179 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.147638 Performance: 67.547 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 22:59:14,769 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 80.224 -27013 8792.6 -35806 -35806 -0.00053336 -0.00049527 -0.00076195 1.4099e+05 2024-05-07 22:59:30,519 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.160689 Performance: 67.508 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 22:59:48,787 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 80.231 -27122 8793.4 -35915 -35915 -0.00015715 -0.00013334 -0.00080005 1.4115e+05 2024-05-07 23:00:04,412 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.150106 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 23:00:10,537 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 80.104 -27053 8779.5 -35833 -35833 -0.00041907 -0.00015239 -0.00059051 1.4139e+05 2024-05-07 23:00:25,755 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.171005 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:00:31,880 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 79.756 -26972 8741.3 -35713 -35713 -0.00049527 -0.00015239 -0.00040002 1.4165e+05 2024-05-07 23:00:48,126 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.142474 Performance: 67.505 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 23:00:54,312 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 80.856 -26997 8861.9 -35859 -35859 -0.00019049 -0.00013334 -7.6195e-05 1.4184e+05 2024-05-07 23:01:10,113 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.139155 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 23:01:15,973 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 79.463 -26984 8709.2 -35693 -35693 -0.00049527 -0.00056194 -0.00012382 1.4208e+05 2024-05-07 23:01:31,502 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.156639 Performance: 67.536 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 23:01:38,577 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 81.085 -26883 8887 -35770 -35770 -0.00041907 -0.00060956 -0.00087624 1.4229e+05 2024-05-07 23:01:54,372 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.162881 Performance: 67.547 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 23:02:01,123 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 80.732 -27049 8848.3 -35897 -35897 -0.00011429 -0.00045717 -0.00043812 1.425e+05 2024-05-07 23:02:16,746 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.156269 Performance: 67.559 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 23:02:22,746 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 80.549 -26829 8828.2 -35658 -35658 -0.00057146 -0.00019049 -0.00049527 1.4275e+05 2024-05-07 23:02:40,663 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.171814 Performance: 67.566 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 23:02:50,293 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 80.152 -26962 8784.7 -35747 -35747 3.8097e-05 -0.00033335 -0.00040002 1.4303e+05 2024-05-07 23:03:05,520 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.162757 Performance: 67.569 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 23:03:13,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 81.101 -26844 8888.8 -35733 -35733 -0.00057146 -9.5243e-06 -0.00060956 1.4321e+05 2024-05-07 23:03:28,671 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.147197 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 23:03:45,972 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 79.237 -26966 8684.5 -35651 -35651 -0.00034288 -0.00019049 -0.00053336 1.4344e+05 2024-05-07 23:04:07,789 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.144882 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 23:04:31,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 79.579 -26967 8721.9 -35689 -35689 -0.0005667 -0.00060956 -0.0003905 1.4369e+05 2024-05-07 23:04:46,510 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.159703 Performance: 67.474 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 23:04:53,632 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 81.271 -26902 8907.4 -35810 -35810 -0.00033335 -0.00045717 -0.00072861 1.4389e+05 2024-05-07 23:05:09,002 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.155013 Performance: 67.486 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 23:05:19,885 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 79.903 -26905 8757.4 -35663 -35663 -0.00047622 -0.00062861 -0.00080005 1.4412e+05 2024-05-07 23:05:34,936 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.167061 Performance: 67.485 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 23:05:44,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 79.986 -27065 8766.6 -35832 -35832 -0.0004286 -0.00060956 -0.00051431 1.4432e+05 2024-05-07 23:06:00,020 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.167197 Performance: 67.487 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 23:06:06,382 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 80.486 -27029 8821.4 -35851 -35851 -0.0004286 -0.00030478 -0.00054765 1.4452e+05 2024-05-07 23:06:22,134 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.148550 Performance: 67.500 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:06:35,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 80.092 -27011 8778.1 -35789 -35789 -0.00011429 -6.667e-05 -0.00041907 1.4472e+05 2024-05-07 23:06:50,661 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.160045 Performance: 67.489 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:06:56,978 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 80.947 -26856 8871.9 -35727 -35727 -0.00055241 -0.00057146 -0.00057146 1.4497e+05 2024-05-07 23:07:14,116 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.152418 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:07:24,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 80.641 -26849 8838.3 -35688 -35688 -0.00019049 -0.00075242 -0.00041907 1.4518e+05 2024-05-07 23:07:40,500 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.149941 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:07:50,354 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 79.649 -27003 8729.6 -35733 -35733 -0.00028573 -0.0003143 -0.0007429 1.454e+05 2024-05-07 23:08:06,024 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.153330 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 23:08:29,205 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 80.011 -27091 8769.3 -35860 -35860 -0.00041907 -0.00063337 -0.00057146 1.4566e+05 2024-05-07 23:08:44,315 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.166304 Performance: 67.446 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 23:09:03,195 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 80.414 -27099 8813.5 -35912 -35912 -0.00044764 -0.00058099 -0.00064766 1.4584e+05 2024-05-07 23:09:22,610 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.160022 Performance: 67.397 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:09:31,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 80.421 -27063 8814.2 -35877 -35877 -0.00036669 -0.00038097 -0.00049527 1.4607e+05 2024-05-07 23:09:46,789 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.148869 Performance: 67.402 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 23:10:00,446 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 79.126 -27217 8672.4 -35889 -35889 -0.00034288 -0.00060956 7.6195e-05 1.4628e+05 2024-05-07 23:10:16,111 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.151951 Performance: 67.388 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:10:23,794 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 79.949 -27307 8762.5 -36070 -36070 -0.00045717 -0.00072385 -0.00038097 1.4647e+05 2024-05-07 23:10:38,441 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.142436 Performance: 67.401 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 23:10:46,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 79.371 -27111 8699.1 -35810 -35810 -0.00063813 -0.0001262 -9.5243e-05 1.4669e+05 2024-05-07 23:11:01,952 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.155951 Performance: 67.409 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 23:11:13,612 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 78.624 -27181 8617.3 -35798 -35798 -0.00040002 -0.0006667 -7.6195e-05 1.4694e+05 2024-05-07 23:11:32,971 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.151838 Performance: 67.389 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:11:40,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 78.492 -27263 8602.8 -35866 -35866 -0.00028573 5.2384e-05 -0.0007429 1.4713e+05 2024-05-07 23:11:56,771 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.155715 Performance: 67.396 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:12:07,621 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 80.228 -26938 8793.1 -35731 -35731 -0.00040955 -0.00038097 -0.00068099 1.4736e+05 2024-05-07 23:12:23,182 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.148924 Performance: 67.393 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:12:31,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 79.519 -27132 8715.4 -35848 -35848 -0.00022858 -0.0007048 -0.00041907 1.4756e+05 2024-05-07 23:12:49,069 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.164838 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:12:59,184 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 81.118 -26708 8890.7 -35599 -35599 -0.00011429 -0.00063813 -0.00034288 1.4781e+05 2024-05-07 23:13:14,462 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.141453 Performance: 67.393 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:13:26,138 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 80.859 -26765 8862.3 -35627 -35627 -0.00043812 -0.00072385 -0.00045717 1.4805e+05 2024-05-07 23:13:40,388 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.137299 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:13:49,418 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 80.476 -26944 8820.2 -35764 -35764 -0.00048574 -0.00049527 -0.00016191 1.4818e+05 2024-05-07 23:14:03,728 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.133571 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:14:12,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 80.466 -26881 8819.2 -35701 -35701 -0.00030478 -0.00064766 -0.00013334 1.4845e+05 2024-05-07 23:14:30,548 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.149828 Performance: 67.396 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:14:43,248 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 79.551 -26922 8718.9 -35641 -35641 -0.00041907 -0.00077147 -0.00064766 1.4864e+05 2024-05-07 23:14:58,392 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.137951 Performance: 67.387 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:15:24,008 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 79.371 -27130 8699.1 -35829 -35829 -0.00022858 -0.00022858 -7.6195e-05 1.488e+05 2024-05-07 23:15:42,338 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.156657 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 23:16:04,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 78.987 -27002 8657.1 -35659 -35659 -0.00059051 -0.00034288 -0.00061908 1.4905e+05 2024-05-07 23:16:18,695 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.142115 Performance: 67.279 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 23:16:25,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 81.163 -26880 8895.6 -35776 -35776 -0.00049527 -0.00015239 -0.00048574 1.4925e+05 2024-05-07 23:16:42,531 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.152219 Performance: 67.285 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:16:54,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 79.85 -26806 8751.6 -35557 -35557 -0.0004286 -0.00060956 -0.00085243 1.4954e+05 2024-05-07 23:17:09,657 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.158023 Performance: 67.280 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:17:16,217 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 79.297 -27059 8691 -35750 -35750 -0.00080957 -3.8097e-05 -0.00056194 1.4971e+05 2024-05-07 23:17:34,091 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.167015 Performance: 67.285 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:17:45,984 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 80.829 -26826 8859 -35685 -35685 -0.00040002 -0.00055241 -0.00047622 1.4993e+05 2024-05-07 23:18:00,403 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.165716 Performance: 67.282 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:18:11,149 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 80.216 -26862 8791.7 -35654 -35654 -0.00041907 -0.00058099 -0.00032383 1.5014e+05 2024-05-07 23:18:26,385 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.164242 Performance: 67.281 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:18:34,429 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 80.13 -26869 8782.3 -35651 -35651 -0.00030478 -0.00020954 -0.00015239 1.5034e+05 2024-05-07 23:18:52,447 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.161829 Performance: 67.280 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:19:01,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 81.061 -27008 8884.4 -35892 -35892 -0.00034288 -0.00052384 -0.00026668 1.5055e+05 2024-05-07 23:19:17,344 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.157237 Performance: 67.283 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 23:19:34,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 79.398 -27005 8702.1 -35707 -35707 -0.00034764 -0.00019049 -0.00049527 1.508e+05 2024-05-07 23:19:49,480 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.157035 Performance: 67.259 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 23:20:15,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 81.529 -26669 8935.7 -35605 -35605 -0.00049527 -0.00057146 -0.00076195 1.5104e+05 2024-05-07 23:20:31,040 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.149364 Performance: 67.200 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-07 23:20:43,886 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 79.202 -27061 8680.6 -35742 -35742 -0.00044764 -0.00022858 -9.5243e-05 1.5121e+05 2024-05-07 23:20:59,284 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.154377 Performance: 67.191 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-07 23:21:10,090 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 79.615 -26967 8725.9 -35693 -35693 -0.00026668 -0.00073337 -0.00043812 1.5144e+05 2024-05-07 23:21:25,562 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.153014 Performance: 67.189 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-07 23:21:36,507 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 79.536 -27033 8717.3 -35750 -35750 -0.00053336 -0.00010477 -0.00030478 1.5166e+05 2024-05-07 23:21:53,221 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.158273 Performance: 67.182 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-07 23:22:05,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 80.474 -26931 8820 -35751 -35751 1.9049e-05 -0.00034288 -0.00060956 1.5184e+05 2024-05-07 23:22:21,179 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.157352 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 23:22:32,584 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 80.406 -26903 8812.6 -35716 -35716 7.6195e-05 -0.00032383 -0.00049527 1.5208e+05 2024-05-07 23:22:48,436 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.155907 Performance: 67.168 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 23:22:57,681 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 80.461 -26930 8818.6 -35749 -35749 -0.00049527 -0.00052384 -0.00020954 1.5225e+05 2024-05-07 23:23:13,669 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.150650 Performance: 67.170 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-07 23:23:29,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 79.89 -27044 8756 -35800 -35800 -0.00034288 -0.00072385 -0.00083814 1.5247e+05 2024-05-07 23:23:45,791 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.169986 Performance: 67.146 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-07 23:23:53,063 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 78.841 -27044 8641.1 -35685 -35685 -0.00026668 -0.00049527 -0.00023811 1.5272e+05 2024-05-07 23:24:13,058 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.150532 Performance: 67.141 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-07 23:24:44,242 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 80.322 -27030 8803.4 -35833 -35833 -0.00045717 -0.00072385 -0.00026668 1.529e+05 2024-05-07 23:24:59,193 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.137864 Performance: 67.067 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-07 23:25:17,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 80.644 -26881 8838.6 -35720 -35720 -0.00048574 -0.00041907 -0.00014763 1.5312e+05 2024-05-07 23:25:32,550 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.143370 Performance: 67.039 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 23:25:42,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 80.586 -26902 8832.3 -35735 -35735 -0.00063813 9.5243e-06 -0.00047622 1.5333e+05 2024-05-07 23:25:59,588 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.163695 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 23:26:07,044 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 79.706 -27020 8735.9 -35756 -35756 -0.00060956 -0.00038097 -0.00015239 1.5356e+05 2024-05-07 23:26:25,132 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.167569 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 23:26:32,601 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 79.769 -26940 8742.8 -35683 -35683 -0.00064766 -0.00051431 -0.00037621 1.5381e+05 2024-05-07 23:26:49,221 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.169054 Performance: 67.042 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 23:27:04,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 81.449 -26936 8926.9 -35863 -35863 0.00011429 -0.00080005 -0.0007048 1.5398e+05 2024-05-07 23:27:20,606 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.157124 Performance: 67.021 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 23:27:32,686 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 79.206 -26834 8681.1 -35515 -35515 -0.00046193 -0.00057146 -0.00018096 1.542e+05 2024-05-07 23:27:49,532 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.159508 Performance: 67.010 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 23:28:00,431 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 80.458 -26924 8818.3 -35742 -35742 -0.00037145 -3.8097e-05 -0.00043812 1.544e+05 2024-05-07 23:28:17,030 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.157126 Performance: 67.004 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 23:28:26,098 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 80.499 -27008 8822.8 -35831 -35831 -0.00045717 -0.00019049 1.9049e-05 1.5463e+05 2024-05-07 23:28:45,364 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.157662 Performance: 66.995 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:29:07,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 80.916 -27030 8868.5 -35898 -35898 -0.00015239 -0.0007429 -0.00045717 1.5482e+05 2024-05-07 23:29:22,935 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.147787 Performance: 66.953 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 23:29:49,926 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 80.318 -27109 8803 -35912 -35912 -0.00013334 -0.00026668 -0.00047622 1.5505e+05 2024-05-07 23:30:05,916 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.157386 Performance: 66.891 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:30:13,413 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 79.515 -26848 8714.9 -35563 -35563 -0.0003524 -0.00055241 -7.6195e-05 1.5532e+05 2024-05-07 23:30:28,977 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.160318 Performance: 66.901 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:30:37,531 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 80.648 -26813 8839.1 -35653 -35653 -0.00022858 -9.5243e-05 -0.00062861 1.5549e+05 2024-05-07 23:30:53,370 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.156249 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:31:03,059 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 80.404 -26814 8812.4 -35627 -35627 -0.00045717 -0.00053336 -0.00030478 1.5568e+05 2024-05-07 23:31:18,689 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.141162 Performance: 66.908 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:31:28,823 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 79.828 -27156 8749.3 -35905 -35905 -0.00049527 -0.00053336 -0.00038097 1.5583e+05 2024-05-07 23:31:44,173 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.145179 Performance: 66.909 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:32:21,384 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 79.61 -27102 8725.4 -35827 -35827 -0.00041907 -0.00019049 -0.00043812 1.5605e+05 2024-05-07 23:32:37,979 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.145526 Performance: 66.811 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:32:48,007 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 79.975 -26842 8765.3 -35607 -35607 -0.00038097 -0.00081909 -0.00053336 1.5623e+05 2024-05-07 23:33:03,381 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.148530 Performance: 66.812 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:33:43,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 80.096 -27030 8778.6 -35808 -35808 -0.00011429 -0.00014287 -0.00020954 1.5639e+05 2024-05-07 23:33:58,487 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.153724 Performance: 66.709 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-07 23:34:26,759 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 79.795 -27027 8745.6 -35773 -35773 -0.00038097 -0.00036193 -0.00089053 1.566e+05 2024-05-07 23:34:41,807 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.160512 Performance: 66.648 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:34:49,204 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 79.122 -26885 8671.9 -35557 -35557 -0.00049527 -0.00021906 -7.6195e-05 1.5684e+05 2024-05-07 23:35:07,452 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.192285 Performance: 66.649 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:35:17,023 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 81.726 -26525 8957.3 -35483 -35483 -0.00049527 -3.8097e-05 0 1.5708e+05 2024-05-07 23:35:32,847 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.167328 Performance: 66.651 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:35:41,355 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 80.225 -27003 8792.7 -35796 -35796 -0.00059051 -0.00060956 -0.00024763 1.5725e+05 2024-05-07 23:35:56,808 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.168342 Performance: 66.658 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-07 23:36:08,307 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 80.481 -26996 8820.8 -35817 -35817 -0.00022858 -0.0006667 -0.00076195 1.5744e+05 2024-05-07 23:36:23,490 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.167880 Performance: 66.655 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:36:38,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 80.155 -26881 8785.1 -35666 -35666 -0.00041431 -9.0481e-05 -0.00023811 1.5768e+05 2024-05-07 23:36:54,168 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.160838 Performance: 66.639 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-07 23:37:01,373 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 80.065 -26690 8775.2 -35465 -35465 -0.00087624 -0.00017144 -0.00055241 1.5787e+05 2024-05-07 23:37:19,230 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.165112 Performance: 66.642 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:37:29,095 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 79.93 -26953 8760.4 -35714 -35714 -0.00040002 -0.00019049 -0.00041907 1.5807e+05 2024-05-07 23:37:44,657 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.161746 Performance: 66.644 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-07 23:37:59,600 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 79.44 -27202 8706.7 -35909 -35909 -0.00043812 -0.00059051 -0.00053813 1.5826e+05 2024-05-07 23:38:20,003 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.150344 Performance: 66.611 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-07 23:39:07,565 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 79.798 -26962 8746 -35708 -35708 -0.00041431 -0.000781 -0.00083814 1.585e+05 2024-05-07 23:39:22,856 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.156465 Performance: 66.484 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:39:30,816 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 78.999 -27012 8658.3 -35671 -35671 -0.00038097 -0.00019049 -0.00064766 1.5877e+05 2024-05-07 23:39:47,112 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.160285 Performance: 66.490 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:39:55,308 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 80.638 -27087 8838 -35925 -35925 -0.00026668 -0.0004286 -0.00016191 1.5892e+05 2024-05-07 23:40:10,800 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.132716 Performance: 66.498 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:40:18,091 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 80.572 -26961 8830.8 -35792 -35792 -0.00030478 -0.0007429 -0.00024763 1.592e+05 2024-05-07 23:40:33,373 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.134580 Performance: 66.510 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:40:41,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 79.737 -27188 8739.3 -35928 -35928 -0.00047146 -0.000781 -0.00076195 1.5938e+05 2024-05-07 23:40:58,544 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.151603 Performance: 66.512 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:41:06,216 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 78.847 -27062 8641.7 -35704 -35704 -0.00054289 -0.00076671 -0.00026668 1.5964e+05 2024-05-07 23:41:22,298 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.155094 Performance: 66.520 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-07 23:41:33,801 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 79.518 -27178 8715.2 -35893 -35893 -0.00026668 -0.00018572 -0.00060956 1.598e+05 2024-05-07 23:41:49,017 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.143660 Performance: 66.517 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:41:56,374 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 80.158 -27000 8785.4 -35785 -35785 -0.00060956 -0.00045717 -0.00047622 1.6004e+05 2024-05-07 23:42:14,514 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.146458 Performance: 66.519 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:42:24,087 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 80.731 -26981 8848.2 -35829 -35829 0.00020954 -0.00049527 -0.0003143 1.6023e+05 2024-05-07 23:42:40,063 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.153443 Performance: 66.521 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-07 23:43:04,713 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 79.112 -27328 8670.8 -35999 -35999 -0.00049527 -0.00023811 -0.00068575 1.604e+05 2024-05-07 23:43:21,008 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.141542 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:43:37,109 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 79.625 -27075 8727 -35802 -35802 -0.00014287 -0.00043812 -0.00051431 1.6065e+05 2024-05-07 23:43:52,530 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.137228 Performance: 66.451 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:43:59,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 80.577 -26818 8831.4 -35650 -35650 -0.00030478 -0.00068575 -0.00075242 1.6087e+05 2024-05-07 23:44:14,802 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.147704 Performance: 66.464 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:44:22,497 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 79.269 -27027 8687.9 -35715 -35715 -0.00027621 -0.00053813 -0.00055241 1.611e+05 2024-05-07 23:44:38,010 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.137286 Performance: 66.473 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:44:44,947 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 79.767 -26894 8742.6 -35636 -35636 -0.00036193 -0.00089529 -0.00068575 1.613e+05 2024-05-07 23:45:00,948 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.148338 Performance: 66.483 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:45:09,118 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 79.891 -26843 8756.1 -35599 -35599 -0.00040002 -0.00038097 -0.00033335 1.6153e+05 2024-05-07 23:45:24,888 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.140375 Performance: 66.490 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:45:33,231 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 80.474 -26770 8820 -35590 -35590 -0.00017144 -0.00049527 -0.00080005 1.6171e+05 2024-05-07 23:45:48,891 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.145243 Performance: 66.497 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:45:57,385 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 80.649 -26995 8839.3 -35834 -35834 -0.00034288 -0.0006667 -0.0002524 1.6189e+05 2024-05-07 23:46:13,112 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.146704 Performance: 66.503 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:46:19,857 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 79.762 -26971 8742.1 -35714 -35714 -0.00019049 -0.00068575 -0.000781 1.6211e+05 2024-05-07 23:46:35,709 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.200028 Performance: 66.514 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:46:43,373 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 80.292 -27076 8800.1 -35876 -35876 -0.00030478 -0.00047622 -0.00049527 1.6231e+05 2024-05-07 23:46:59,001 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.151391 Performance: 66.523 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-07 23:47:18,006 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 81.382 -26712 8919.6 -35632 -35632 -0.0003524 -0.00053336 -0.00076195 1.6258e+05 2024-05-07 23:47:33,629 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.148802 Performance: 66.494 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:47:56,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 80.289 -26882 8799.8 -35682 -35682 -0.00043812 -0.00068575 -4.7622e-05 1.6276e+05 2024-05-07 23:48:11,325 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.135900 Performance: 66.455 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:48:23,438 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 79.214 -27203 8681.9 -35885 -35885 -0.00053336 -0.00022858 -0.00060956 1.6297e+05 2024-05-07 23:48:39,333 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.148882 Performance: 66.448 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 23:48:47,717 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 79.98 -26946 8765.9 -35711 -35711 -0.00045717 -0.00064766 -0.00020954 1.6321e+05 2024-05-07 23:49:03,672 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.162892 Performance: 66.454 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:49:11,032 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 80.423 -26842 8814.4 -35657 -35657 -0.00030478 -0.0007048 -0.00057146 1.6342e+05 2024-05-07 23:49:27,003 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.153660 Performance: 66.463 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:49:33,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 79.631 -26967 8727.7 -35695 -35695 -0.00044764 -7.6195e-05 -0.00019049 1.6364e+05 2024-05-07 23:49:49,311 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.158375 Performance: 66.475 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:49:56,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 79.902 -26935 8757.3 -35692 -35692 -0.00053336 -0.000781 -0.00041907 1.6381e+05 2024-05-07 23:50:12,846 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.160925 Performance: 66.483 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-07 23:50:20,389 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 79.766 -27251 8742.4 -35993 -35993 -0.00040002 -0.0006667 -0.00013334 1.64e+05 2024-05-07 23:50:36,280 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.162250 Performance: 66.492 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:50:43,493 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 79.563 -26953 8720.2 -35673 -35673 -0.00052622 -0.00038097 -0.0007429 1.6425e+05 2024-05-07 23:50:59,279 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.154705 Performance: 66.502 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-07 23:51:06,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 80.446 -26902 8816.9 -35719 -35719 -0.00022858 0 -0.00049527 1.6448e+05 2024-05-07 23:51:22,432 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.149205 Performance: 66.511 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:51:30,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 79.477 -26874 8710.8 -35585 -35585 -0.00030478 -0.00045717 -0.00026668 1.6469e+05 2024-05-07 23:51:48,077 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.153792 Performance: 66.512 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-07 23:52:12,682 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 81.049 -26711 8883 -35594 -35594 -0.00032383 -0.00034288 -0.00038097 1.6494e+05 2024-05-07 23:52:28,258 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.152906 Performance: 66.465 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-07 23:52:48,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 79.787 -26968 8744.8 -35712 -35712 -0.00049527 -0.00017144 -0.00072385 1.6511e+05 2024-05-07 23:53:04,180 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.151854 Performance: 66.433 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-07 23:53:11,533 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 79.637 -26850 8728.4 -35578 -35578 3.8097e-05 -0.00072385 -0.00013334 1.6536e+05 2024-05-07 23:53:27,602 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.152586 Performance: 66.441 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 23:53:37,694 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 79.921 -26788 8759.4 -35548 -35548 -0.00077147 -7.6195e-05 -0.00043812 1.6558e+05 2024-05-07 23:53:53,956 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.150323 Performance: 66.440 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 23:54:17,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 81.048 -26841 8882.9 -35724 -35724 -0.00049527 -0.00015239 -0.00068575 1.6575e+05 2024-05-07 23:54:33,052 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.168837 Performance: 66.397 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-07 23:54:37,887 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 81.138 -26920 8892.9 -35812 -35812 -0.00041907 -0.00092386 -0.00022858 1.6598e+05 2024-05-07 23:54:54,454 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.165787 Performance: 66.412 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-07 23:55:00,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 80.198 -27063 8789.8 -35852 -35852 -0.00040955 -0.00062861 -0.00044764 1.6624e+05 2024-05-07 23:55:15,738 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.188085 Performance: 66.428 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-07 23:55:20,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 80.432 -26861 8815.4 -35676 -35676 -0.00058099 -0.00041907 -0.00076195 1.6648e+05 2024-05-07 23:55:36,636 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.137263 Performance: 66.444 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-07 23:56:03,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 80.015 -27021 8769.8 -35791 -35791 -0.00043812 -0.00011429 -0.00023811 1.667e+05 2024-05-07 23:56:18,661 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.163889 Performance: 66.392 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-07 23:56:43,792 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 80.322 -27155 8803.4 -35959 -35959 -0.00022858 -0.00064766 -0.00064766 1.6681e+05 2024-05-07 23:56:59,317 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.143319 Performance: 66.344 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-07 23:57:27,203 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 79.572 -27148 8721.2 -35869 -35869 -0.00017144 -0.00030478 -0.00045717 1.6704e+05 2024-05-07 23:57:42,356 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.163278 Performance: 66.289 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-07 23:57:56,670 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 80.487 -26853 8821.5 -35674 -35674 -0.00036669 -0.00019049 -0.00049527 1.6727e+05 2024-05-07 23:58:12,460 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.163609 Performance: 66.276 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 23:58:30,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 79.349 -27013 8696.7 -35710 -35710 -0.0004286 -0.00060956 -0.00053336 1.675e+05 2024-05-07 23:58:46,096 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.160999 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-07 23:58:55,682 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 80.999 -27022 8877.6 -35900 -35900 -0.00049527 0 -0.00075242 1.677e+05 2024-05-07 23:59:10,637 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.150986 Performance: 66.257 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-07 23:59:23,675 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 81.311 -26973 8911.8 -35885 -35885 -0.00038097 -0.00072385 -0.00015239 1.6791e+05 2024-05-07 23:59:38,224 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.156721 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-07 23:59:47,477 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 79.3 -27136 8691.4 -35827 -35827 -0.00043812 -0.00057146 -0.0007048 1.6815e+05 2024-05-08 00:00:02,826 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.161020 Performance: 66.257 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:00:09,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 79.732 -27153 8738.7 -35891 -35891 -0.00053336 -0.0006667 -4.7622e-06 1.6835e+05 2024-05-08 00:00:25,367 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.150889 Performance: 66.268 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:00:29,166 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 79.876 -26733 8754.5 -35487 -35487 -0.00051431 -0.00052384 -0.00043336 1.6862e+05 2024-05-08 00:00:46,126 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.154569 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:01:05,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 80.105 -26868 8779.6 -35648 -35648 -0.00027621 -0.00040955 -0.00034288 1.6883e+05 2024-05-08 00:01:19,958 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.141753 Performance: 66.260 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:01:40,474 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 79.665 -27067 8731.3 -35798 -35798 -0.00053336 -0.00074766 -0.00038097 1.6901e+05 2024-05-08 00:01:54,737 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.152164 Performance: 66.232 ns/day 0.362 hours/ns 3.833 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 79300 15860 79.201 -26926 8680.5 -35606 -35606 -0.00032383 -0.00053336 -0.00057146 1.6922e+05 2024-05-08 00:02:15,868 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.157026 Performance: 66.248 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:02:23,589 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 79.234 -27060 8684.1 -35744 -35744 -0.00026668 -0.00060956 -0.00030478 1.6937e+05 2024-05-08 00:02:38,922 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.152960 Performance: 66.258 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:02:49,088 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 80.164 -26867 8786.1 -35653 -35653 -0.00024763 -0.00053336 -0.00049527 1.6966e+05 2024-05-08 00:03:04,466 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.148816 Performance: 66.260 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:03:12,211 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 80.536 -26662 8826.8 -35489 -35489 -0.00028573 -0.00053336 -0.00022858 1.6984e+05 2024-05-08 00:03:27,749 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.141763 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:03:34,201 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 81.143 -26798 8893.4 -35691 -35691 -0.00022858 -0.00034288 -0.00043812 1.7004e+05 2024-05-08 00:03:50,176 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.152795 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:03:56,056 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 78.768 -27019 8633.1 -35653 -35653 -0.00055241 -0.00012858 -0.00032383 1.7022e+05 2024-05-08 00:04:12,130 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.146669 Performance: 66.293 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:04:23,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 80.203 -26932 8790.4 -35722 -35722 -0.00057146 -0.00059051 -0.00060003 1.7046e+05 2024-05-08 00:04:38,778 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.152544 Performance: 66.291 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:04:46,394 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 79.102 -27053 8669.7 -35723 -35723 -0.00030478 -0.00040002 -0.00029525 1.7066e+05 2024-05-08 00:05:02,167 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.153757 Performance: 66.300 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 00:05:08,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 80.004 -26979 8768.6 -35748 -35748 -0.00028573 -0.00057146 -0.00036193 1.7087e+05 2024-05-08 00:05:26,504 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.150729 Performance: 66.305 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 00:05:44,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 79.425 -27100 8705 -35805 -35805 -0.00047622 -0.00049527 -0.00068575 1.7106e+05 2024-05-08 00:06:00,233 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.162896 Performance: 66.281 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:06:18,977 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 80.704 -26820 8845.3 -35665 -35665 -0.00027621 -0.00049527 -0.00028573 1.7129e+05 2024-05-08 00:06:34,629 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.147429 Performance: 66.255 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:06:41,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 79.151 -26879 8675.1 -35554 -35554 -0.00038097 -0.00061908 -0.00034288 1.7153e+05 2024-05-08 00:06:56,915 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.146419 Performance: 66.267 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:07:07,169 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 79.464 -27091 8709.3 -35800 -35800 -0.00034288 -0.00026668 -0.0007429 1.7173e+05 2024-05-08 00:07:22,318 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.134302 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:07:33,890 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 80.248 -26805 8795.3 -35601 -35601 0.00010477 -0.00030478 0 1.72e+05 2024-05-08 00:07:53,147 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.141961 Performance: 66.254 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:08:00,820 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 80.575 -26799 8831.1 -35630 -35630 -0.00045717 -0.00028573 -0.00034288 1.7221e+05 2024-05-08 00:08:16,813 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.147680 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:08:25,517 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 80.034 -27095 8771.8 -35866 -35866 -0.00026668 -0.00055241 -0.0006667 1.7241e+05 2024-05-08 00:08:41,413 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.158501 Performance: 66.266 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:08:47,018 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 80.798 -26867 8855.6 -35722 -35722 -0.00046669 -0.00062861 -0.00034288 1.7266e+05 2024-05-08 00:09:04,734 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.152851 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:09:10,520 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 79.471 -26876 8710.1 -35586 -35586 -0.00033811 -0.00064766 -0.00024763 1.7288e+05 2024-05-08 00:09:26,442 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.154873 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:09:33,795 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 79.814 -26853 8747.8 -35601 -35601 -0.00032859 -0.00057146 -0.00038097 1.731e+05 2024-05-08 00:09:49,526 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.151528 Performance: 66.298 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 00:10:04,374 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 80.039 -26891 8772.3 -35663 -35663 -0.00030478 -0.0003143 -0.00014287 1.7332e+05 2024-05-08 00:10:25,541 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.149675 Performance: 66.267 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:10:51,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 80.108 -26922 8779.9 -35701 -35701 -0.00026668 -0.00051431 -0.00053336 1.7354e+05 2024-05-08 00:11:05,846 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.151503 Performance: 66.222 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:11:16,861 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 79.919 -26885 8759.2 -35644 -35644 -0.00038097 -0.00016191 -0.000781 1.7375e+05 2024-05-08 00:11:32,735 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.151061 Performance: 66.220 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:11:39,691 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 80.137 -26872 8783.1 -35655 -35655 -0.00019049 -0.00055241 -0.00013334 1.74e+05 2024-05-08 00:11:54,329 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.158750 Performance: 66.234 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:12:00,407 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 80.203 -26903 8790.4 -35694 -35694 -0.00038097 -0.00013334 -0.00017144 1.7419e+05 2024-05-08 00:12:15,180 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.162830 Performance: 66.250 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:12:21,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 79.784 -26950 8744.5 -35695 -35695 0 -0.00062861 -0.00060956 1.7443e+05 2024-05-08 00:12:36,474 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.152498 Performance: 66.265 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:12:42,968 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 80.488 -26821 8821.6 -35643 -35643 -0.00045717 -0.0006667 -0.00036193 1.7465e+05 2024-05-08 00:12:58,318 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.156704 Performance: 66.278 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:13:04,950 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 78.371 -27019 8589.6 -35609 -35609 -0.00026192 -0.0007429 -0.00030478 1.7487e+05 2024-05-08 00:13:19,854 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.154209 Performance: 66.292 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:13:27,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 80.769 -27067 8852.4 -35919 -35919 -0.00038097 -0.00083814 -0.00061908 1.7506e+05 2024-05-08 00:13:42,517 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.154583 Performance: 66.303 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 00:13:50,187 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 79.826 -27071 8749 -35820 -35820 -0.00057622 -0.00076195 -0.00038574 1.7525e+05 2024-05-08 00:14:04,786 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.132959 Performance: 66.314 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 00:14:12,615 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 78.281 -27290 8579.7 -35870 -35870 -0.00015239 -0.00045717 -0.00015239 1.7548e+05 2024-05-08 00:14:27,951 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.140790 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 00:14:53,917 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 79.785 -26962 8744.5 -35707 -35707 -0.00047622 -0.000781 -0.00071433 1.7573e+05 2024-05-08 00:15:08,158 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.142950 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:15:24,107 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 80.342 -26678 8805.6 -35484 -35484 0.00022858 -0.00080005 -0.00015239 1.7598e+05 2024-05-08 00:15:46,287 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.155319 Performance: 66.243 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:15:55,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 79.955 -26877 8763.2 -35640 -35640 -0.0003524 -0.00077147 -0.00069528 1.7618e+05 2024-05-08 00:16:10,724 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.158362 Performance: 66.248 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:16:17,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 80.828 -26942 8858.9 -35801 -35801 -0.00034288 -0.00036193 -0.00080957 1.7637e+05 2024-05-08 00:16:34,705 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.160998 Performance: 66.254 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:16:43,234 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 79.794 -27101 8745.5 -35846 -35846 0.00013334 -0.00062861 -0.00044764 1.7663e+05 2024-05-08 00:16:58,400 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.158112 Performance: 66.261 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:17:06,847 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 79.893 -26967 8756.4 -35724 -35724 -0.00043812 -0.00011429 -0.00026668 1.7688e+05 2024-05-08 00:17:21,956 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.155533 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:17:32,618 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 80.817 -26862 8857.6 -35720 -35720 -0.00026668 -3.8097e-05 0.00013334 1.7707e+05 2024-05-08 00:17:47,832 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.152407 Performance: 66.270 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:18:00,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 79.596 -26942 8723.8 -35665 -35665 -0.00034288 -0.00015239 -0.00067623 1.7729e+05 2024-05-08 00:18:16,349 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.157639 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:18:24,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 79.583 -26900 8722.4 -35622 -35622 0.00014287 -0.00026668 -0.00044288 1.7748e+05 2024-05-08 00:18:39,554 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.145276 Performance: 66.271 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:18:50,910 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 79.376 -27043 8699.8 -35742 -35742 -0.00041907 -0.00011429 -0.0007048 1.7767e+05 2024-05-08 00:19:06,377 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.156920 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:19:30,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 79.684 -27169 8733.5 -35902 -35902 -0.00054289 -0.00017144 -0.00044764 1.7787e+05 2024-05-08 00:19:45,426 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.144921 Performance: 66.229 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:20:06,905 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 79.635 -27054 8728.1 -35782 -35782 -0.00072385 -0.00060956 -0.00060956 1.7803e+05 2024-05-08 00:20:21,531 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.150008 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:20:26,032 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 80.258 -26977 8796.3 -35773 -35773 -0.00030478 -0.00045717 -0.00064766 1.7826e+05 2024-05-08 00:20:43,585 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.154060 Performance: 66.211 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:20:51,805 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 78.991 -27139 8657.5 -35797 -35797 -0.00043812 -0.0004905 -0.00051431 1.785e+05 2024-05-08 00:21:06,583 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.159235 Performance: 66.221 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:21:13,332 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 79.294 -26910 8690.7 -35601 -35601 -0.00041907 -7.6195e-05 -0.00026668 1.787e+05 2024-05-08 00:21:28,928 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.159005 Performance: 66.232 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:21:36,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 79.479 -26964 8711 -35675 -35675 -0.00022858 -0.00022858 -0.00076195 1.789e+05 2024-05-08 00:21:51,285 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.164790 Performance: 66.243 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:21:56,812 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 79.763 -27084 8742.2 -35826 -35826 -0.00045717 -0.00026668 -0.000781 1.7914e+05 2024-05-08 00:22:12,196 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.162887 Performance: 66.259 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:22:19,283 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 78.238 -27167 8575 -35742 -35742 -0.00040478 -0.00076195 -0.00048574 1.7933e+05 2024-05-08 00:22:33,434 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.148895 Performance: 66.274 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:22:47,639 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 80.263 -26940 8796.9 -35736 -35736 -0.00036193 -0.00041431 -0.00019049 1.7957e+05 2024-05-08 00:23:04,743 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.138280 Performance: 66.258 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:23:14,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 79.463 -26979 8709.2 -35688 -35688 -0.00043812 -7.6195e-05 -0.00050003 1.7976e+05 2024-05-08 00:23:29,424 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.141463 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:23:43,315 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 80.464 -26719 8819 -35538 -35538 -0.00068575 -0.00055241 -0.00022858 1.8001e+05 2024-05-08 00:23:57,320 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.148719 Performance: 66.256 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:24:20,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 80.765 -26978 8851.9 -35830 -35830 -0.00055241 -0.00091434 -0.00019049 1.8017e+05 2024-05-08 00:24:35,761 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.168873 Performance: 66.219 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:24:46,793 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 80.317 -26936 8802.8 -35738 -35738 -0.00030478 -7.6195e-05 -0.00052384 1.8043e+05 2024-05-08 00:25:01,486 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.157113 Performance: 66.220 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:25:07,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 79.954 -26775 8763.1 -35538 -35538 -0.00060956 3.8097e-05 -3.8097e-05 1.8072e+05 2024-05-08 00:25:22,182 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.143399 Performance: 66.237 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:25:28,935 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 80.312 -26984 8802.3 -35787 -35787 6.667e-05 -0.00037621 -0.00027621 1.8092e+05 2024-05-08 00:25:43,795 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.137978 Performance: 66.250 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:25:50,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 79.311 -26961 8692.6 -35654 -35654 -0.00044764 -0.00011429 -0.00030478 1.8113e+05 2024-05-08 00:26:05,114 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.146051 Performance: 66.264 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:26:15,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 79.306 -27143 8692 -35835 -35835 -0.00030478 -0.00060956 -0.00049527 1.8132e+05 2024-05-08 00:26:30,389 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.149860 Performance: 66.267 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:26:38,350 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 80.158 -26985 8785.4 -35770 -35770 -0.00026668 -0.0007429 -0.00038097 1.8156e+05 2024-05-08 00:26:53,295 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.163626 Performance: 66.276 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:27:01,772 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 80.19 -26945 8788.9 -35734 -35734 -7.6195e-05 -0.00019049 -0.00081909 1.8177e+05 2024-05-08 00:27:18,195 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.164598 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:27:27,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 80.885 -26846 8865.1 -35711 -35711 -0.00038097 -0.00041907 -0.00060956 1.8195e+05 2024-05-08 00:27:42,440 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.164096 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:27:51,904 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 79.71 -26917 8736.3 -35653 -35653 -0.00015239 -0.00053336 -0.0003905 1.8216e+05 2024-05-08 00:28:07,037 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.160973 Performance: 66.289 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:28:27,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 79.861 -26898 8752.9 -35651 -35651 0 -0.00026668 -6.667e-05 1.8238e+05 2024-05-08 00:28:46,208 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.157376 Performance: 66.251 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:29:07,884 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 80.295 -26868 8800.4 -35668 -35668 -0.00041907 -0.00041907 -0.00057146 1.8259e+05 2024-05-08 00:29:22,250 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.148259 Performance: 66.221 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:29:30,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 80.405 -26908 8812.4 -35720 -35720 -0.00015239 -0.00060956 -0.0004286 1.8279e+05 2024-05-08 00:29:56,936 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.163514 Performance: 66.196 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:30:04,102 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 81.418 -26848 8923.6 -35772 -35772 -0.00050479 -0.00055241 -0.00048574 1.8301e+05 2024-05-08 00:30:19,385 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.144558 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:30:25,128 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 81.35 -26812 8916.1 -35728 -35728 -0.00024763 -0.00013334 -0.00017144 1.8323e+05 2024-05-08 00:30:39,855 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.152593 Performance: 66.223 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:30:47,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 80.409 -26918 8813 -35731 -35731 -0.00055717 -0.0005667 -0.00060956 1.8341e+05 2024-05-08 00:31:02,409 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.160269 Performance: 66.233 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:31:09,217 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 80.084 -27124 8777.3 -35902 -35902 -0.00057146 -0.00075242 0 1.8364e+05 2024-05-08 00:31:23,718 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.152907 Performance: 66.248 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:31:30,503 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 78.781 -27070 8634.5 -35705 -35705 6.667e-05 0 -0.0004286 1.8388e+05 2024-05-08 00:31:44,741 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.151349 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:31:51,656 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 79.37 -27044 8699.1 -35743 -35743 -0.00036193 -0.00086672 -0.00076195 1.8411e+05 2024-05-08 00:32:06,427 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.150121 Performance: 66.275 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:32:13,347 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 79.055 -27226 8664.5 -35890 -35890 -0.00030478 -0.00089529 -0.00019049 1.843e+05 2024-05-08 00:32:28,299 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.152557 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:32:39,834 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 81.529 -26866 8935.7 -35801 -35801 -0.00015239 -0.00038097 -0.00053336 1.8453e+05 2024-05-08 00:32:54,688 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.150616 Performance: 66.287 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:33:09,215 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 78.482 -27301 8601.7 -35902 -35902 -0.0003143 -0.00079052 -0.00069528 1.847e+05 2024-05-08 00:33:23,533 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.144675 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:33:27,998 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 80.36 -26957 8807.6 -35765 -35765 -0.00049527 -0.00021906 -0.00060956 1.8495e+05 2024-05-08 00:33:57,743 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.142927 Performance: 66.255 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:34:09,457 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 79.921 -27030 8759.5 -35789 -35789 -0.00030478 -0.00038097 -0.00041907 1.8519e+05 2024-05-08 00:34:23,434 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.139737 Performance: 66.256 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:34:46,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 79.649 -27020 8729.6 -35750 -35750 -0.00034288 -0.00064766 -0.00075242 1.8542e+05 2024-05-08 00:35:02,105 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.140473 Performance: 66.219 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:35:30,068 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 80.165 -26970 8786.2 -35756 -35756 -0.0003143 -0.00032383 -0.00047622 1.8559e+05 2024-05-08 00:35:44,020 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.154044 Performance: 66.173 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 00:35:50,127 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 80.263 -27052 8796.9 -35849 -35849 -0.00043812 -0.00083814 -0.00026668 1.8581e+05 2024-05-08 00:36:06,915 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.155545 Performance: 66.182 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 00:36:14,221 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 79.57 -27176 8721 -35897 -35897 -0.00045717 -3.3335e-05 -0.00010477 1.8603e+05 2024-05-08 00:36:28,611 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.149702 Performance: 66.195 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:36:34,239 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 81.055 -26779 8883.8 -35663 -35663 -3.8097e-05 -0.00047622 -0.000781 1.8622e+05 2024-05-08 00:36:48,929 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.153122 Performance: 66.212 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:36:56,673 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 80.085 -26858 8777.4 -35635 -35635 -0.00041907 -0.00080005 -5.7146e-05 1.8644e+05 2024-05-08 00:37:13,395 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.148098 Performance: 66.217 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 00:37:20,363 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 80.797 -26823 8855.5 -35678 -35678 -0.00047622 -0.00049527 -0.00062861 1.8664e+05 2024-05-08 00:37:34,511 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.152340 Performance: 66.231 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 00:37:41,462 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 80.754 -26955 8850.8 -35806 -35806 -0.00041907 -0.00028573 -0.00022382 1.8685e+05 2024-05-08 00:37:56,025 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.152800 Performance: 66.244 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:38:02,756 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 79.722 -26999 8737.7 -35737 -35737 -0.00047622 -0.00068575 -0.00034288 1.8705e+05 2024-05-08 00:38:17,089 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.144337 Performance: 66.259 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 00:38:23,961 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 80.331 -26701 8804.4 -35505 -35505 -0.00038097 -0.00072385 -0.00049527 1.8731e+05 2024-05-08 00:38:38,326 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.147046 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:38:49,185 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 80.57 -26858 8830.6 -35689 -35689 -0.00054289 -0.00060956 -0.00045717 1.8749e+05 2024-05-08 00:39:04,311 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.155329 Performance: 66.273 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 00:39:10,362 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 80.16 -26917 8785.7 -35702 -35702 -0.00050003 -0.0004286 -0.00051431 1.8769e+05 2024-05-08 00:39:25,259 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.151540 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 00:39:31,665 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 80.007 -27079 8768.9 -35848 -35848 -0.00053336 -0.00064766 -0.00072385 1.8792e+05 2024-05-08 00:39:47,148 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.136068 Performance: 66.300 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 00:40:57,652 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 78.542 -27005 8608.3 -35613 -35613 -0.00024763 -0.00025716 -0.00053336 1.8815e+05 2024-05-08 00:41:11,433 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.142500 Performance: 66.133 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 00:42:16,570 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 80.818 -26795 8857.8 -35653 -35653 -0.00038097 -0.00075242 -0.00022858 1.8836e+05 2024-05-08 00:42:37,710 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.153270 Performance: 65.961 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 00:42:45,566 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 79.137 -27038 8673.5 -35712 -35712 -0.0003524 -0.00011429 -0.00011429 1.8853e+05 2024-05-08 00:42:59,657 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.147747 Performance: 65.973 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 00:43:07,436 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 79.943 -26859 8761.9 -35621 -35621 -0.00049765 -0.00075242 -0.00083814 1.8874e+05 2024-05-08 00:43:20,956 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.147596 Performance: 65.987 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 00:43:28,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 79.583 -27024 8722.4 -35746 -35746 -0.00030478 -0.0004405 -0.00032383 1.8894e+05 2024-05-08 00:43:42,852 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.147201 Performance: 65.999 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 00:43:50,759 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 79.501 -27106 8713.4 -35819 -35819 -0.00015239 -0.00049527 -0.00064766 1.8916e+05 2024-05-08 00:44:04,977 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.144385 Performance: 66.010 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 00:44:11,277 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 80.907 -26817 8867.6 -35684 -35684 -0.00024763 -0.0007429 -0.00087624 1.8937e+05 2024-05-08 00:44:25,980 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.152697 Performance: 66.025 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 00:44:32,513 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 79.821 -26976 8748.5 -35724 -35724 -0.00041907 -0.00055241 -0.00016191 1.8955e+05 2024-05-08 00:44:47,330 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.152946 Performance: 66.039 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:44:54,535 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 80.675 -26803 8842.1 -35645 -35645 0.00026668 -0.000781 -6.667e-05 1.8977e+05 2024-05-08 00:45:09,522 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.152373 Performance: 66.050 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:45:15,110 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 79.43 -27101 8705.6 -35807 -35807 -0.00036193 -0.00064766 -0.00026668 1.9e+05 2024-05-08 00:45:32,157 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.162236 Performance: 66.060 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 00:45:46,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 79.917 -26981 8759 -35740 -35740 -0.00044764 -9.5243e-05 -0.00052384 1.9023e+05 2024-05-08 00:46:04,000 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.140434 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:46:09,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 79.876 -26989 8754.5 -35743 -35743 -0.00041907 -0.00041907 -0.00062861 1.9046e+05 2024-05-08 00:46:24,971 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.155333 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 00:46:31,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 80.121 -26957 8781.3 -35738 -35738 -0.00049527 -0.00040002 -0.00051431 1.9066e+05 2024-05-08 00:46:46,449 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.150897 Performance: 66.072 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 00:47:10,410 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 78.791 -27200 8635.6 -35835 -35835 -0.00041907 -0.00028573 -0.00091434 1.9087e+05 2024-05-08 00:47:24,640 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.153427 Performance: 66.038 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:47:39,134 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 80.559 -26815 8829.4 -35644 -35644 -0.00045717 -0.00036193 -0.00024763 1.9109e+05 2024-05-08 00:47:59,173 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.135083 Performance: 66.014 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 00:48:06,052 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 81.036 -26669 8881.6 -35551 -35551 -0.00032383 -0.00026668 -0.00076671 1.9132e+05 2024-05-08 00:48:21,442 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.148994 Performance: 66.025 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 00:48:27,874 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 79.551 -27010 8718.9 -35729 -35729 -0.00053336 -0.0002524 -0.00048574 1.9149e+05 2024-05-08 00:48:42,133 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.131602 Performance: 66.041 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:48:53,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 80.213 -26876 8791.5 -35667 -35667 -0.00055241 -0.00072861 -0.00046669 1.9171e+05 2024-05-08 00:49:08,616 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.151931 Performance: 66.040 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:49:15,932 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 80.482 -26903 8821 -35724 -35724 -0.00045717 -0.00024763 -0.00026668 1.919e+05 2024-05-08 00:49:31,241 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.160094 Performance: 66.050 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 00:49:38,019 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 80.049 -26916 8773.5 -35690 -35690 -0.00049527 -0.00060956 -0.00032383 1.9211e+05 2024-05-08 00:49:52,299 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.144765 Performance: 66.064 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 00:50:00,512 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 80.554 -26791 8828.8 -35620 -35620 -0.00055241 -0.00015239 -0.00015239 1.9232e+05 2024-05-08 00:50:15,530 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.152744 Performance: 66.072 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 00:50:24,305 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 80.547 -27058 8828.1 -35886 -35886 -0.00040002 -0.00028573 -3.8097e-05 1.9247e+05 2024-05-08 00:50:42,239 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.136455 Performance: 66.071 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 00:50:49,103 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 79.729 -26970 8738.4 -35708 -35708 -0.00048574 -0.0007048 -0.0007429 1.9275e+05 2024-05-08 00:51:04,144 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.143230 Performance: 66.083 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 00:51:12,352 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 79.39 -26925 8701.3 -35626 -35626 -0.00034288 -0.00010477 -0.00067623 1.93e+05 2024-05-08 00:51:27,132 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.132042 Performance: 66.092 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 00:51:33,321 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 79.547 -26944 8718.5 -35663 -35663 -0.00032383 -0.00053336 -0.00064766 1.9323e+05 2024-05-08 00:51:48,878 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.146219 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 00:51:55,428 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 79.639 -26970 8728.5 -35699 -35699 -0.0003143 0 -0.00068575 1.9345e+05 2024-05-08 00:52:09,531 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.136203 Performance: 66.119 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 00:52:16,648 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 79.536 -27065 8717.3 -35782 -35782 -0.00033335 -5.7146e-05 -0.00020954 1.9364e+05 2024-05-08 00:52:31,437 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.134641 Performance: 66.131 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 00:52:39,673 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 80.186 -27037 8788.5 -35826 -35826 -0.00029525 -0.00076195 -0.00051908 1.9386e+05 2024-05-08 00:52:55,154 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.134181 Performance: 66.138 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 00:53:02,128 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 80.412 -26902 8813.2 -35715 -35715 -0.00018096 -0.00072385 -0.00041907 1.9408e+05 2024-05-08 00:53:17,619 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.157437 Performance: 66.148 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 00:53:26,075 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 80.089 -26820 8777.8 -35598 -35598 -0.00024763 -0.00067147 4.7622e-05 1.943e+05 2024-05-08 00:53:40,287 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.142973 Performance: 66.157 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 00:54:01,827 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 80.168 -26811 8786.5 -35598 -35598 -0.00045717 -0.00060956 -0.00015239 1.9448e+05 2024-05-08 00:54:18,158 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.143468 Performance: 66.125 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 00:54:37,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 81.427 -26655 8924.5 -35579 -35579 -0.0003524 -0.00036193 -7.6195e-05 1.9471e+05 2024-05-08 00:54:57,064 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.149043 Performance: 66.089 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 00:55:04,108 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 79.657 -27187 8730.5 -35918 -35918 -0.00051431 -0.00057146 -0.00015239 1.949e+05 2024-05-08 00:55:17,874 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.150783 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 00:55:27,126 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 79.765 -26947 8742.3 -35689 -35689 -0.00030478 -0.00036193 -0.00024763 1.9511e+05 2024-05-08 00:55:41,058 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.130621 Performance: 66.112 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 00:55:47,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 79.275 -27035 8688.6 -35724 -35724 -0.00041907 -0.00051431 -0.00063813 1.9533e+05 2024-05-08 00:56:01,811 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.146940 Performance: 66.127 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 00:56:08,202 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 79.825 -26781 8749 -35530 -35530 -0.00036193 -0.00028573 -0.00072385 1.9558e+05 2024-05-08 00:56:22,918 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.132689 Performance: 66.141 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 00:56:29,171 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 79.99 -26861 8767 -35628 -35628 -7.6195e-05 -0.00076195 -0.00047622 1.9574e+05 2024-05-08 00:56:44,236 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.135302 Performance: 66.154 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 00:56:51,275 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 80.148 -27021 8784.3 -35805 -35805 1.9049e-05 -0.00015239 -0.00047622 1.9595e+05 2024-05-08 00:57:06,751 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.161267 Performance: 66.164 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 00:57:12,600 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 79.775 -26990 8743.4 -35734 -35734 -0.00012382 -0.00030478 -0.00064766 1.9615e+05 2024-05-08 00:57:27,784 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.153701 Performance: 66.178 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 00:57:35,057 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 81.217 -26841 8901.5 -35743 -35743 7.6195e-05 -0.00057146 -0.00080005 1.9634e+05 2024-05-08 00:57:50,710 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.154730 Performance: 66.187 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 00:57:58,823 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 80.175 -27031 8787.3 -35819 -35819 -0.00040002 -0.00011429 -0.00062861 1.9653e+05 2024-05-08 00:58:13,783 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.149893 Performance: 66.195 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:58:20,767 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 79.5 -26904 8713.3 -35617 -35617 -0.0003905 -7.6195e-05 -0.00043812 1.9681e+05 2024-05-08 00:58:35,737 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.179832 Performance: 66.207 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 00:58:56,868 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 79.517 -26796 8715.2 -35511 -35511 -0.00025716 -0.00032383 -0.00064766 1.9703e+05 2024-05-08 00:59:12,112 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.137904 Performance: 66.179 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 00:59:33,310 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 80.061 -27144 8774.7 -35919 -35919 -0.00036669 -0.00011429 -0.00087624 1.9715e+05 2024-05-08 00:59:48,215 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.146539 Performance: 66.151 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 00:59:56,251 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 78.959 -26924 8654 -35578 -35578 3.8097e-05 -0.00030478 -0.00010477 1.9742e+05 2024-05-08 01:00:10,005 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.134196 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:00:20,812 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 79.372 -26949 8699.3 -35649 -35649 -0.00033335 -0.00041907 -0.00061908 1.9762e+05 2024-05-08 01:00:36,018 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.134388 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:00:44,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 79.351 -26844 8697 -35541 -35541 -0.00041907 -0.00041907 -9.5243e-05 1.9785e+05 2024-05-08 01:00:59,640 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.141861 Performance: 66.170 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:01:07,123 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 79.837 -27009 8750.2 -35759 -35759 -0.00049527 -0.0001381 -0.00041907 1.9808e+05 2024-05-08 01:01:23,545 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.152269 Performance: 66.176 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:01:28,320 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 80.886 -26933 8865.2 -35798 -35798 -0.00019049 -0.00076195 -0.00029525 1.9828e+05 2024-05-08 01:01:45,713 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.186015 Performance: 66.187 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:01:51,866 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 80.585 -26875 8832.2 -35707 -35707 -0.00034288 -0.00068575 -0.0004905 1.9847e+05 2024-05-08 01:02:07,362 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.145983 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:02:11,779 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 80.116 -26994 8780.8 -35775 -35775 -0.00034288 -0.00049527 -0.00058099 1.9866e+05 2024-05-08 01:02:28,752 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.149115 Performance: 66.212 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:02:37,422 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 80.414 -27017 8813.5 -35830 -35830 -0.00040002 -0.00064766 -0.00034288 1.9886e+05 2024-05-08 01:02:53,069 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.158824 Performance: 66.217 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:03:04,682 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 79.173 -27255 8677.4 -35932 -35932 -0.00038097 -0.00081909 -3.8097e-05 1.9908e+05 2024-05-08 01:03:19,447 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.138144 Performance: 66.216 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:03:35,031 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 80.59 -26915 8832.7 -35748 -35748 -0.00033335 -0.00026668 -0.00032383 1.9933e+05 2024-05-08 01:03:56,583 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.148503 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:04:21,141 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 79.89 -26940 8756.1 -35697 -35697 -0.00027621 -0.00076195 -0.00043812 1.9958e+05 2024-05-08 01:04:36,263 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.147702 Performance: 66.149 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:04:42,771 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 79.368 -27243 8698.9 -35942 -35942 -0.00068575 -0.00015239 -0.00072385 1.9977e+05 2024-05-08 01:04:57,108 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.145865 Performance: 66.164 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:05:04,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 79.33 -27142 8694.7 -35837 -35837 -0.00020954 -0.00041907 -0.00031907 1.9999e+05 2024-05-08 01:05:19,282 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.141846 Performance: 66.174 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:05:26,247 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 78.749 -27212 8631 -35843 -35843 -0.00059051 -0.00071433 -0.00018096 2.0015e+05 2024-05-08 01:05:40,911 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.134269 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:05:49,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 80.183 -27213 8788.1 -36001 -36001 -0.00022858 -0.00043812 -0.00015239 2.0038e+05 2024-05-08 01:06:07,938 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.139245 Performance: 66.184 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:06:21,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 79.912 -27027 8758.4 -35785 -35785 -0.00049527 -1.9049e-05 -0.00024763 2.0062e+05 2024-05-08 01:06:37,285 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.156081 Performance: 66.175 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:06:44,840 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 80.297 -26976 8800.7 -35777 -35777 -0.00028573 -0.0007048 -0.00030478 2.0085e+05 2024-05-08 01:06:59,632 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.146014 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:07:05,947 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 80.359 -27043 8807.4 -35851 -35851 -0.00032383 -0.00076195 -0.00020954 2.0102e+05 2024-05-08 01:07:20,706 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.147299 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:07:29,547 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 80.652 -26864 8839.6 -35703 -35703 -0.00049527 -0.00064766 -0.00019049 2.0125e+05 2024-05-08 01:07:45,023 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.149684 Performance: 66.204 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:07:51,076 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 80.429 -26938 8815.2 -35753 -35753 -0.00048574 -0.00036193 -0.00034288 2.0143e+05 2024-05-08 01:08:05,377 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.149151 Performance: 66.219 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:08:12,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 79.264 -27242 8687.4 -35929 -35929 -0.00022858 -0.0004286 -0.00038097 2.0163e+05 2024-05-08 01:08:26,097 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.132099 Performance: 66.233 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 01:08:33,192 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 79.556 -27089 8719.4 -35809 -35809 -0.00044764 -0.00062861 -0.00026668 2.0186e+05 2024-05-08 01:08:48,909 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.151909 Performance: 66.242 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 01:09:15,610 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 80.007 -26961 8768.9 -35730 -35730 -0.00052384 -0.00047146 -9.5243e-05 2.0209e+05 2024-05-08 01:09:30,503 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.150496 Performance: 66.201 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:09:54,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 80.347 -26852 8806.1 -35658 -35658 -0.00030478 -0.00055241 -0.00020954 2.0228e+05 2024-05-08 01:10:14,507 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.138788 Performance: 66.153 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:10:22,298 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 79.176 -26957 8677.8 -35635 -35635 -0.00020954 -0.00022858 -0.00040002 2.025e+05 2024-05-08 01:10:37,785 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.158034 Performance: 66.160 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:10:45,790 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 81.31 -26629 8911.6 -35540 -35540 -0.00034288 -0.00041907 -0.00013334 2.0276e+05 2024-05-08 01:11:01,877 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.150487 Performance: 66.166 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:11:11,047 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 79.906 -27053 8757.8 -35811 -35811 -0.00043812 -0.00080005 -0.00055241 2.0291e+05 2024-05-08 01:11:25,315 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.153459 Performance: 66.173 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:11:33,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 78.67 -26973 8622.4 -35596 -35596 -0.00049527 -0.00073337 0 2.0317e+05 2024-05-08 01:11:48,017 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.156070 Performance: 66.182 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:11:58,023 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 79.088 -26964 8668.2 -35632 -35632 -0.00038097 -0.00021906 -0.00049527 2.034e+05 2024-05-08 01:12:11,611 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.146821 Performance: 66.189 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:12:19,016 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 80.517 -26867 8824.8 -35692 -35692 -0.00030478 -0.00060956 -0.00062861 2.0356e+05 2024-05-08 01:12:32,876 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.142097 Performance: 66.202 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:12:43,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 80.195 -26791 8789.4 -35581 -35581 -0.00030478 -0.00029525 -0.00030478 2.0377e+05 2024-05-08 01:12:57,426 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.151701 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:13:09,545 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 79.949 -26934 8762.5 -35696 -35696 -0.00041907 -0.00034288 -0.00019049 2.0394e+05 2024-05-08 01:13:23,293 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.148332 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:13:34,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 80.815 -26782 8857.4 -35639 -35639 -0.00034288 -0.00026668 -0.00017144 2.0417e+05 2024-05-08 01:13:48,518 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.145242 Performance: 66.209 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:13:59,428 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 79.887 -26993 8755.7 -35749 -35749 -0.00027621 -0.00040955 -0.00038097 2.0434e+05 2024-05-08 01:14:14,038 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.138881 Performance: 66.210 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 01:14:44,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 80.474 -26928 8820.1 -35748 -35748 -9.5243e-05 -0.00018096 -0.00053336 2.0459e+05 2024-05-08 01:14:59,540 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.162497 Performance: 66.159 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:15:22,475 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 80.318 -26674 8803 -35477 -35477 -0.00038097 -0.00087624 -0.00011429 2.0486e+05 2024-05-08 01:15:37,595 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.143931 Performance: 66.128 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:15:43,569 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 79.958 -26962 8763.5 -35726 -35726 -0.00024763 -0.00030478 -0.00040955 2.0503e+05 2024-05-08 01:16:01,170 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.157964 Performance: 66.134 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:16:09,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 79.872 -27010 8754.1 -35764 -35764 -0.00030478 -0.00061908 -0.00041907 2.0524e+05 2024-05-08 01:16:23,240 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.134443 Performance: 66.145 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:16:30,833 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 79.394 -27058 8701.6 -35759 -35759 -0.00056194 -0.00068575 -0.00048574 2.0548e+05 2024-05-08 01:16:46,758 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.143614 Performance: 66.152 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:16:54,215 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 79.736 -26875 8739.2 -35614 -35614 -0.0003524 -0.00025716 -0.00026668 2.0567e+05 2024-05-08 01:17:08,636 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.144996 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:17:18,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 79.329 -26996 8694.5 -35690 -35690 -0.00011429 -0.00060956 -0.00068575 2.0588e+05 2024-05-08 01:17:33,003 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.151216 Performance: 66.168 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:17:43,404 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 81.016 -26827 8879.4 -35707 -35707 -0.00043812 -0.00034288 -0.00038097 2.0614e+05 2024-05-08 01:17:58,090 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.150756 Performance: 66.170 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:18:05,395 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 80.567 -26851 8830.3 -35681 -35681 -0.0007429 -0.00032383 -0.00026668 2.0636e+05 2024-05-08 01:18:20,785 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.154178 Performance: 66.179 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:18:28,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 80.468 -26912 8819.4 -35731 -35731 -0.00038574 -0.00076195 -0.00060956 2.0657e+05 2024-05-08 01:18:43,419 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.156404 Performance: 66.188 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:18:47,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 79.698 -27038 8735.1 -35773 -35773 -0.00010477 -0.00059051 -0.00019049 2.0678e+05 2024-05-08 01:19:04,527 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.152978 Performance: 66.201 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:19:54,452 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 79.065 -26965 8665.6 -35631 -35631 -0.00019049 -0.00076195 -0.00026668 2.0701e+05 2024-05-08 01:20:08,924 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.139161 Performance: 66.101 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 01:20:18,674 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 81.107 -26686 8889.4 -35576 -35576 -0.00030478 -0.0007429 -0.00064766 2.0722e+05 2024-05-08 01:20:33,022 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.133110 Performance: 66.107 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 01:20:38,847 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 81.05 -26620 8883.1 -35503 -35503 -0.00041907 -0.00076195 -0.00072385 2.0742e+05 2024-05-08 01:20:53,945 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.154474 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 01:21:01,001 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 79.442 -27001 8706.9 -35707 -35707 -0.00038097 -6.667e-05 -0.00019049 2.0758e+05 2024-05-08 01:21:16,227 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.142770 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:21:25,276 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 80.159 -27095 8785.6 -35880 -35880 -0.00041907 -0.00057146 -0.00041907 2.0779e+05 2024-05-08 01:21:39,012 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.130762 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:21:47,457 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 80.85 -26830 8861.3 -35691 -35691 0.00025716 -0.00068099 -0.00067623 2.0805e+05 2024-05-08 01:22:02,073 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.131142 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:22:09,353 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 81.872 -26772 8973.3 -35745 -35745 -0.00017144 -0.00016191 -0.00075242 2.0826e+05 2024-05-08 01:22:24,204 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.134124 Performance: 66.157 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:22:31,988 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 80.553 -27011 8828.7 -35839 -35839 -0.00041907 -9.5243e-05 -0.00026668 2.0849e+05 2024-05-08 01:22:47,731 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.144336 Performance: 66.164 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:22:54,291 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 79.635 -27092 8728.1 -35820 -35820 -0.00041907 -0.00038097 -0.00076195 2.0867e+05 2024-05-08 01:23:09,683 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.143626 Performance: 66.175 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:23:17,005 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 81.144 -26885 8893.5 -35778 -35778 -0.00051431 -0.0007048 -0.00041907 2.0888e+05 2024-05-08 01:23:31,783 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.141716 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:23:53,893 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 78.94 -26896 8652 -35548 -35548 -0.00091434 -0.00064766 -0.00034288 2.091e+05 2024-05-08 01:24:09,140 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.147537 Performance: 66.156 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:24:29,880 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 79.473 -26913 8710.3 -35623 -35623 -0.00028573 -5.7146e-05 -0.00038097 2.0934e+05 2024-05-08 01:24:44,414 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.133329 Performance: 66.133 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:24:55,885 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 80.709 -27008 8845.8 -35854 -35854 -0.00041907 -0.00034288 -0.00060956 2.0953e+05 2024-05-08 01:25:10,885 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.142036 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:25:20,933 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 80.166 -26979 8786.3 -35765 -35765 -0.00026668 -7.6195e-05 -0.00068575 2.0979e+05 2024-05-08 01:25:36,682 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.142082 Performance: 66.133 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:25:45,687 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 79.823 -26850 8748.7 -35599 -35599 -0.00076195 -0.00078576 -0.00041907 2.0997e+05 2024-05-08 01:26:00,117 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.135353 Performance: 66.139 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:26:07,867 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 81.466 -26842 8928.8 -35771 -35771 -0.00080005 -0.0007429 -0.00032383 2.1019e+05 2024-05-08 01:26:22,100 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.131999 Performance: 66.150 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:26:26,766 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 79.901 -26973 8757.2 -35730 -35730 -0.00038097 -0.0004286 -0.00051431 2.1041e+05 2024-05-08 01:26:43,806 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.153966 Performance: 66.161 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:26:51,437 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 79.07 -27036 8666.2 -35702 -35702 -0.0006667 -0.000781 -0.00020954 2.1061e+05 2024-05-08 01:27:06,549 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.152329 Performance: 66.170 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 01:27:14,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 78.971 -27098 8655.3 -35753 -35753 -0.00019049 -0.00051431 -0.00045717 2.1079e+05 2024-05-08 01:27:30,035 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.141683 Performance: 66.177 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:27:37,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 81.073 -26773 8885.7 -35658 -35658 -0.00040478 -5.7146e-05 -0.00032859 2.11e+05 2024-05-08 01:27:53,304 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.152182 Performance: 66.184 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 01:28:00,694 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 80.551 -26837 8828.5 -35665 -35665 -0.00041907 -0.00041907 -0.00069528 2.112e+05 2024-05-08 01:28:16,458 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.156522 Performance: 66.192 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 01:28:46,024 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 78.489 -27297 8602.5 -35899 -35899 -0.00041907 -0.00020001 -0.0007048 2.1143e+05 2024-05-08 01:29:01,235 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.145588 Performance: 66.144 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:29:21,188 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 80.396 -26971 8811.5 -35782 -35782 -0.00041907 -0.00062861 -0.00024763 2.1166e+05 2024-05-08 01:29:36,626 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.135972 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 01:29:43,527 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 79.432 -26982 8705.9 -35687 -35687 -0.00038097 -0.00028573 -0.00060003 2.1189e+05 2024-05-08 01:29:58,963 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.156712 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:30:08,087 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 79.778 -26988 8743.8 -35731 -35731 -0.00056194 -0.00058099 -0.00063813 2.1209e+05 2024-05-08 01:30:22,567 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.153560 Performance: 66.136 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:30:29,610 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 78.725 -27119 8628.3 -35747 -35747 -0.00048574 -0.00055241 -0.00041907 2.1232e+05 2024-05-08 01:30:44,303 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.148692 Performance: 66.148 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:30:55,589 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 80.155 -26965 8785.1 -35750 -35750 -0.00045717 -7.6195e-05 -0.00015239 2.1252e+05 2024-05-08 01:31:10,571 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.136100 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:31:21,634 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 80.424 -27145 8814.5 -35960 -35960 -0.00036193 -0.00011429 -0.00051431 2.1273e+05 2024-05-08 01:31:36,823 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.154262 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:31:52,888 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 79.667 -27024 8731.6 -35756 -35756 -0.00043812 -0.00057146 -0.00047622 2.1293e+05 2024-05-08 01:32:08,730 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.150069 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:32:13,297 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 80.047 -26991 8773.3 -35764 -35764 -0.00049527 -0.00011429 -0.00024763 2.1318e+05 2024-05-08 01:32:30,055 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.154152 Performance: 66.144 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:32:38,180 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 79.677 -27085 8732.7 -35817 -35817 -0.0006667 -0.00058099 -0.00034288 2.1343e+05 2024-05-08 01:32:53,481 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.155943 Performance: 66.151 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 01:33:15,909 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 80.79 -26776 8854.7 -35631 -35631 -0.00041907 -0.00080005 -0.00055241 2.1364e+05 2024-05-08 01:33:30,230 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.160636 Performance: 66.124 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 01:34:01,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 80.445 -26993 8816.8 -35810 -35810 -0.00038097 -0.00041907 -0.00056194 2.1376e+05 2024-05-08 01:34:15,341 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.142461 Performance: 66.077 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 01:34:29,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 80.682 -26784 8842.8 -35626 -35626 -0.00040002 -0.00083814 -0.00011905 2.1401e+05 2024-05-08 01:34:45,298 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.157959 Performance: 66.067 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:34:58,208 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 80.529 -26825 8826.1 -35651 -35651 -0.00045717 -0.00019049 -0.00059527 2.1421e+05 2024-05-08 01:35:13,112 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.155823 Performance: 66.063 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:35:21,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 79.097 -27044 8669.2 -35713 -35713 -5.7146e-05 -0.00083814 -0.00036193 2.1443e+05 2024-05-08 01:35:36,536 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.152734 Performance: 66.070 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:35:43,297 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 79.758 -27135 8741.6 -35877 -35877 7.6195e-05 -0.00068575 -0.00059051 2.1464e+05 2024-05-08 01:35:58,751 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.154346 Performance: 66.080 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 01:36:07,104 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 80.469 -26924 8819.4 -35744 -35744 2.8573e-05 -0.00057146 -0.0007048 2.1487e+05 2024-05-08 01:36:21,552 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.146827 Performance: 66.088 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 01:36:30,013 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 80.312 -27048 8802.3 -35851 -35851 -0.0003143 -0.00083814 -0.00017144 2.1506e+05 2024-05-08 01:36:45,058 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.161556 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 01:36:57,845 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 80.115 -27009 8780.7 -35789 -35789 -0.00049527 -0.00051431 -0.0003905 2.1529e+05 2024-05-08 01:37:11,814 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.156453 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 01:37:16,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 79.894 -26839 8756.5 -35596 -35596 -0.00038097 -5.7146e-05 -0.00049527 2.1551e+05 2024-05-08 01:37:32,627 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.153531 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 01:37:56,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 80.713 -26803 8846.2 -35649 -35649 -0.00057146 9.5243e-05 -0.00028573 2.1569e+05 2024-05-08 01:38:10,540 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.149655 Performance: 66.077 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 01:38:35,815 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 80.024 -26846 8770.7 -35617 -35617 -0.00026668 -0.00019049 -0.00022858 2.1591e+05 2024-05-08 01:38:50,954 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.154830 Performance: 66.041 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:38:57,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 79.705 -26773 8735.8 -35508 -35508 -0.00056194 -0.00026668 -0.00057146 2.1609e+05 2024-05-08 01:39:13,261 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.145694 Performance: 66.051 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:39:24,043 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 79.946 -26914 8762.1 -35676 -35676 -0.00040002 -0.00080005 -0.00026668 2.163e+05 2024-05-08 01:39:39,302 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.156824 Performance: 66.051 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:39:51,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 80.422 -26914 8814.4 -35729 -35729 -1.9049e-05 -0.00053336 -0.00064766 2.1651e+05 2024-05-08 01:40:06,709 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.143445 Performance: 66.048 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:40:13,779 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 80.696 -26922 8844.4 -35767 -35767 -0.00017144 -0.00068575 -0.00072385 2.1672e+05 2024-05-08 01:40:31,617 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.152575 Performance: 66.051 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:40:41,570 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 80.095 -26897 8778.5 -35676 -35676 -0.00060956 -0.00047622 -0.00038574 2.1697e+05 2024-05-08 01:40:56,455 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.143398 Performance: 66.055 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:41:06,551 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 79.565 -27022 8720.4 -35742 -35742 -0.00049527 -0.00057146 -0.00060956 2.1716e+05 2024-05-08 01:41:23,592 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.150830 Performance: 66.052 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 01:41:32,161 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 80.134 -26996 8782.8 -35778 -35778 -0.00025716 -0.000781 -0.00051431 2.174e+05 2024-05-08 01:41:48,077 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.147174 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:41:56,193 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 80.69 -26808 8843.7 -35651 -35651 -0.00040002 -0.00072385 -0.00049527 2.1758e+05 2024-05-08 01:42:10,722 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.159349 Performance: 66.065 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 01:42:40,072 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 81.535 -26764 8936.3 -35700 -35700 -0.00051431 -0.00053336 -0.0006667 2.1774e+05 2024-05-08 01:42:54,751 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.159730 Performance: 66.021 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 01:43:16,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 79.777 -27042 8743.6 -35785 -35785 -0.00049527 -0.00048574 -0.00064766 2.1794e+05 2024-05-08 01:43:36,633 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.163468 Performance: 65.982 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 01:43:44,961 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 80.639 -27029 8838.1 -35868 -35868 -0.00045717 -0.000781 -0.00060956 2.1816e+05 2024-05-08 01:43:59,648 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.142312 Performance: 65.990 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:44:08,360 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 79.658 -27037 8730.6 -35768 -35768 -0.00047622 -0.00041907 -0.00021906 2.184e+05 2024-05-08 01:44:24,984 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.142488 Performance: 65.992 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:44:38,907 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 79.369 -27265 8698.9 -35964 -35964 -0.00040955 -0.00045717 -0.00055241 2.1855e+05 2024-05-08 01:44:53,987 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.142211 Performance: 65.985 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:45:02,564 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 79.467 -27045 8709.7 -35755 -35755 -0.00030478 -0.00068575 -0.00076195 2.1882e+05 2024-05-08 01:45:17,643 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.143592 Performance: 65.991 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:45:28,404 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 80.408 -27094 8812.8 -35906 -35906 -0.00022858 -0.00045717 -0.00055241 2.1896e+05 2024-05-08 01:45:43,784 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.157108 Performance: 65.991 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:45:51,764 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 81.025 -26721 8880.4 -35601 -35601 -0.00037145 -0.00043812 -0.00073337 2.1925e+05 2024-05-08 01:46:06,409 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.134768 Performance: 66.000 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:46:16,889 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 79.663 -27090 8731.1 -35821 -35821 -0.00022858 -0.00060956 -0.00080005 2.1944e+05 2024-05-08 01:46:32,927 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.155042 Performance: 65.999 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 01:46:42,601 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 79.453 -27120 8708.1 -35828 -35828 -0.00038097 -0.00036193 -0.00057146 2.1967e+05 2024-05-08 01:47:06,571 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.142833 Performance: 65.981 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 01:47:34,982 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 79.776 -26931 8743.6 -35675 -35675 -0.00051431 -0.0002524 -0.00047622 2.199e+05 2024-05-08 01:47:49,558 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.146951 Performance: 65.940 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 01:47:57,133 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 79.825 -26916 8748.9 -35665 -35665 -0.00045717 -0.00060956 -0.00017144 2.2014e+05 2024-05-08 01:48:11,813 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.147070 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 01:48:22,551 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 79.412 -26888 8703.6 -35591 -35591 -0.00059051 -0.00059051 -0.00069528 2.2033e+05 2024-05-08 01:48:37,839 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.149063 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 01:48:54,878 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 80.333 -26739 8804.6 -35543 -35543 -0.00024763 -8.5719e-05 -0.00064766 2.2055e+05 2024-05-08 01:49:10,846 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.140649 Performance: 65.934 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 01:49:18,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 79.72 -26942 8737.4 -35679 -35679 -0.00042383 -0.00053336 -0.00072385 2.208e+05 2024-05-08 01:49:35,523 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.154461 Performance: 65.937 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 01:49:49,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 80.248 -26962 8795.3 -35758 -35758 -0.00038097 -0.00049288 -0.00020954 2.2102e+05 2024-05-08 01:50:03,424 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.130325 Performance: 65.933 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 01:50:19,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 79.485 -27008 8711.6 -35720 -35720 -0.00040955 -0.00083814 -0.00019049 2.2126e+05 2024-05-08 01:50:34,105 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.133280 Performance: 65.922 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 01:50:46,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 79.36 -27022 8698 -35720 -35720 0.00015239 -0.00026668 -0.00062861 2.2147e+05 2024-05-08 01:51:01,821 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.133582 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 01:51:09,084 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 80.542 -26763 8827.5 -35591 -35591 -0.00032383 -0.00019049 -0.00030478 2.2172e+05 2024-05-08 01:51:27,704 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.152121 Performance: 65.920 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 01:51:59,936 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 79.722 -26895 8737.6 -35632 -35632 -0.00051431 -0.00057146 -0.00072385 2.2188e+05 2024-05-08 01:52:15,008 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.139562 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 01:52:34,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 79.454 -26823 8708.3 -35531 -35531 -0.00065718 -0.00041907 -0.00076195 2.2212e+05 2024-05-08 01:52:48,851 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.144833 Performance: 65.850 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 01:52:59,194 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 80.095 -26807 8778.5 -35586 -35586 -0.00060956 -0.0007429 -0.00030478 2.2231e+05 2024-05-08 01:53:13,677 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.143064 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 01:53:24,062 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 79.456 -26902 8708.5 -35610 -35610 -0.00028573 -0.00053336 -0.00011429 2.225e+05 2024-05-08 01:53:38,286 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.134778 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 01:53:46,061 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 80.416 -26877 8813.7 -35691 -35691 -0.00030478 -0.00013334 -0.00041907 2.2272e+05 2024-05-08 01:53:59,989 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.135520 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 01:54:09,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 80.337 -26907 8805 -35712 -35712 -0.00063813 -0.0003524 -0.00030478 2.2293e+05 2024-05-08 01:54:23,587 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.138606 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 01:54:28,572 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 79.653 -27029 8730 -35759 -35759 -0.0003524 -9.5243e-05 -4.7622e-05 2.2313e+05 2024-05-08 01:54:45,773 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.163255 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 01:54:56,584 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 79.743 -26944 8740 -35684 -35684 -9.0481e-05 -0.00015239 -9.5243e-05 2.2335e+05 2024-05-08 01:55:11,373 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.138822 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 01:55:22,397 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 80.495 -26990 8822.4 -35812 -35812 -0.00015239 -0.0003143 -0.00023811 2.2354e+05 2024-05-08 01:55:37,193 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.138939 Performance: 65.887 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 01:55:49,066 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 79.518 -27071 8715.3 -35786 -35786 -0.00040955 -0.00047622 -0.00053336 2.2374e+05 2024-05-08 01:56:03,304 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.138323 Performance: 65.887 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 01:56:40,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 80.843 -26820 8860.5 -35680 -35680 -0.00047622 -0.00017144 -0.00059527 2.2395e+05 2024-05-08 01:56:54,133 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.150525 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 01:57:12,724 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 80.705 -26703 8845.4 -35548 -35548 -0.00026668 -0.00041907 -0.00055241 2.2413e+05 2024-05-08 01:57:27,644 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.159248 Performance: 65.811 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 01:57:41,119 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 79.618 -26931 8726.2 -35657 -35657 -0.00038097 -0.00031907 -0.00012382 2.2432e+05 2024-05-08 01:57:55,488 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.143886 Performance: 65.808 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 01:58:06,655 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 80.057 -27147 8774.4 -35921 -35921 -0.00041907 -0.00056194 -0.00030478 2.2452e+05 2024-05-08 01:58:20,659 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.142508 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 01:58:31,239 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 79.726 -26889 8738.1 -35627 -35627 -0.00036193 -0.00045717 -0.00064766 2.2475e+05 2024-05-08 01:58:44,991 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.144253 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 01:58:55,981 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 79.053 -26958 8664.3 -35622 -35622 -0.00025716 -0.00063813 -0.00017144 2.2498e+05 2024-05-08 01:59:11,081 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.145355 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 01:59:23,016 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 79.983 -26748 8766.3 -35514 -35514 -0.00072385 -0.00072385 -0.0003143 2.2518e+05 2024-05-08 01:59:38,282 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.142347 Performance: 65.813 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 01:59:48,973 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 80.542 -26872 8827.6 -35699 -35699 0.00014287 -0.00060956 -0.00028573 2.2541e+05 2024-05-08 02:00:03,875 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.148959 Performance: 65.814 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 02:00:14,767 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 81.09 -26833 8887.6 -35721 -35721 -0.00026668 -0.00011429 -0.00076195 2.2563e+05 2024-05-08 02:00:29,798 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.138321 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 02:00:59,757 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 80.908 -26833 8867.6 -35700 -35700 -0.00055241 -0.00080005 -0.000781 2.2583e+05 2024-05-08 02:01:13,922 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.135785 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:01:40,145 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 79.78 -26805 8744 -35549 -35549 -0.00028573 -0.0007048 -0.00022858 2.2605e+05 2024-05-08 02:01:54,797 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.151967 Performance: 65.739 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 02:02:03,890 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 79.282 -26922 8689.4 -35611 -35611 -0.00059051 -3.8097e-05 -0.00054289 2.2629e+05 2024-05-08 02:02:18,554 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.156081 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:02:27,891 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 80.57 -26868 8830.5 -35699 -35699 -0.000781 -0.00037621 -0.00029525 2.2651e+05 2024-05-08 02:02:41,751 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.144294 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:02:50,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 80.881 -26863 8864.7 -35728 -35728 -0.00041907 -0.00057146 -0.00069528 2.2669e+05 2024-05-08 02:03:05,696 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.185171 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:03:15,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 80.32 -27012 8803.1 -35815 -35815 7.6195e-05 -0.00060956 -0.00049527 2.2692e+05 2024-05-08 02:03:30,696 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.156615 Performance: 65.760 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:03:38,904 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 78.669 -27072 8622.2 -35694 -35694 -0.00053336 -0.00063813 -0.00049527 2.2718e+05 2024-05-08 02:03:53,932 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.153377 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:03:59,893 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 80.229 -26692 8793.2 -35486 -35486 -0.00028573 -0.00049527 -0.00021906 2.274e+05 2024-05-08 02:04:14,183 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.153755 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 02:04:23,110 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 80.456 -26700 8818.1 -35518 -35518 -0.00038097 -0.00043812 -0.00064766 2.2764e+05 2024-05-08 02:04:37,409 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.152963 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 02:04:44,196 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 79.913 -26866 8758.6 -35624 -35624 -0.00033335 -0.00019049 -0.00011429 2.2786e+05 2024-05-08 02:04:58,537 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.149616 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 02:05:10,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 80.693 -26777 8844 -35622 -35622 -0.00026668 -0.00034288 -3.8097e-05 2.2811e+05 2024-05-08 02:05:24,833 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.148904 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 02:05:50,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 78.649 -27203 8620 -35823 -35823 -0.00057146 0 -0.00072385 2.2826e+05 2024-05-08 02:06:04,191 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.152912 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:06:18,305 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 79.283 -26884 8689.5 -35573 -35573 -0.00041907 -0.0007048 -0.00024763 2.2851e+05 2024-05-08 02:06:35,043 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.139759 Performance: 65.759 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:06:50,476 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 79.744 -26912 8740.1 -35652 -35652 -0.00053336 -0.00011429 -0.00040002 2.2869e+05 2024-05-08 02:07:05,425 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.156230 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:07:17,345 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 80.343 -26936 8805.7 -35742 -35742 -0.00047622 -0.00026668 -0.00026668 2.2888e+05 2024-05-08 02:07:31,885 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.146034 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:07:39,172 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 80.457 -27081 8818.1 -35899 -35899 -0.00047622 -0.00045717 -0.00022858 2.2906e+05 2024-05-08 02:07:56,309 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.153993 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:08:07,739 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 80.456 -26842 8818.1 -35660 -35660 -0.00056194 -0.00017144 -0.00041907 2.2931e+05 2024-05-08 02:08:21,944 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.147702 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:08:31,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 80.767 -27018 8852.1 -35870 -35870 -0.00032383 -0.00059051 -0.0006667 2.2948e+05 2024-05-08 02:08:46,746 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.156726 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:08:58,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 81.259 -26922 8906.1 -35828 -35828 -0.00043812 -5.7146e-05 -0.00030478 2.2973e+05 2024-05-08 02:09:12,323 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.147362 Performance: 65.760 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 02:09:28,841 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 79.099 -26989 8669.4 -35659 -35659 -0.00028573 -0.00026668 -0.00057146 2.2997e+05 2024-05-08 02:09:44,236 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.144515 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 02:10:19,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 81.637 -26876 8947.5 -35824 -35824 -0.00038097 -0.00081909 -0.00060956 2.3015e+05 2024-05-08 02:10:35,735 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.169089 Performance: 65.689 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:10:52,790 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 79.23 -26902 8683.7 -35586 -35586 -0.00059051 -0.00049527 -3.3335e-05 2.3042e+05 2024-05-08 02:11:07,108 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.147574 Performance: 65.677 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:11:14,596 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 81.31 -26836 8911.7 -35747 -35747 -0.00058099 3.8097e-05 -0.00053336 2.3061e+05 2024-05-08 02:11:31,540 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.143826 Performance: 65.681 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:11:41,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 79.041 -26924 8663 -35587 -35587 -0.00038097 -0.00059051 -0.00053336 2.3081e+05 2024-05-08 02:11:57,582 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.143724 Performance: 65.682 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:12:05,770 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 79.706 -27021 8735.8 -35757 -35757 -0.00015239 -0.0006667 -0.00048574 2.3102e+05 2024-05-08 02:12:20,889 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.159993 Performance: 65.689 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:12:38,379 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 80.629 -26912 8837 -35749 -35749 -0.00043812 7.6195e-05 0.00015239 2.3123e+05 2024-05-08 02:12:53,764 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.157788 Performance: 65.674 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 02:13:10,257 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 80.718 -27114 8846.8 -35961 -35961 -0.00047622 -0.00051431 -0.00092386 2.3143e+05 2024-05-08 02:13:26,792 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.132907 Performance: 65.658 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 02:13:52,246 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 79.923 -26914 8759.7 -35674 -35674 -0.00019049 -0.00040002 -0.00064766 2.3165e+05 2024-05-08 02:14:06,732 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.146345 Performance: 65.627 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 02:14:17,771 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 80.963 -26864 8873.6 -35738 -35738 0.00013334 -0.00046669 -0.00077147 2.3187e+05 2024-05-08 02:14:32,208 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.142546 Performance: 65.629 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 02:15:00,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 79.94 -26919 8761.5 -35681 -35681 -0.00037145 -0.00030478 -0.00083814 2.3206e+05 2024-05-08 02:15:15,321 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.144238 Performance: 65.591 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 02:15:32,906 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 79.408 -26858 8703.2 -35561 -35561 -0.0004286 -0.00038097 -0.00053336 2.3231e+05 2024-05-08 02:15:47,297 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.148849 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 02:15:58,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 80.185 -26833 8788.4 -35622 -35622 -0.00040002 -0.00083814 -0.00022858 2.3256e+05 2024-05-08 02:16:13,048 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.143006 Performance: 65.579 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 02:16:22,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 78.741 -27065 8630.1 -35695 -35695 -0.00047622 -0.00060956 -0.00043812 2.3273e+05 2024-05-08 02:16:36,862 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.135426 Performance: 65.585 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 02:16:53,212 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 79.959 -26973 8763.6 -35737 -35737 -0.00041907 -0.00061908 -0.00030478 2.3299e+05 2024-05-08 02:17:08,532 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.151787 Performance: 65.573 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 02:17:18,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 79.805 -27005 8746.7 -35752 -35752 -0.00041907 -0.0003143 -0.00047622 2.3319e+05 2024-05-08 02:17:35,753 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.192792 Performance: 65.571 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 02:17:49,206 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 78.89 -27045 8646.4 -35691 -35691 -0.00053336 -0.00080005 -0.00080005 2.3343e+05 2024-05-08 02:18:03,593 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.147913 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 02:18:18,863 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 81.523 -26800 8935.1 -35735 -35735 -0.00041907 -0.00063813 -0.00032383 2.3364e+05 2024-05-08 02:18:35,016 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.146103 Performance: 65.556 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 02:18:49,138 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 80.138 -26984 8783.3 -35767 -35767 -0.00053336 -0.00068575 -0.00017144 2.3388e+05 2024-05-08 02:19:03,532 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.135714 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 02:19:55,911 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 79.921 -27151 8759.4 -35911 -35911 -0.00053336 -0.00061908 -0.00041907 2.3408e+05 2024-05-08 02:20:10,170 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.132159 Performance: 65.460 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:20:24,467 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 79.543 -26871 8718 -35589 -35589 -0.00028573 -0.000781 -0.00068575 2.3432e+05 2024-05-08 02:20:38,980 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.153281 Performance: 65.455 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:20:49,898 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 80.605 -26883 8834.4 -35717 -35717 -0.00058099 -0.00061908 -0.00028573 2.3454e+05 2024-05-08 02:21:03,729 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.142138 Performance: 65.458 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:21:15,827 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 80.154 -26978 8785 -35763 -35763 -0.00012858 -0.0007929 -0.00036193 2.3477e+05 2024-05-08 02:21:30,562 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.144286 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:21:44,019 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 80.361 -27036 8807.6 -35844 -35844 -0.00019049 -0.00059051 -0.00026668 2.3496e+05 2024-05-08 02:21:58,153 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.159155 Performance: 65.455 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:22:10,515 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 80.81 -26708 8856.8 -35565 -35565 -0.00064766 -0.00043812 -0.00076195 2.3522e+05 2024-05-08 02:22:24,974 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.156022 Performance: 65.454 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:22:36,587 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 80.032 -26860 8771.6 -35632 -35632 -0.00015239 -0.00018572 -0.00036193 2.3545e+05 2024-05-08 02:22:51,466 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.155363 Performance: 65.453 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:23:01,266 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 80.202 -26821 8790.2 -35611 -35611 -0.00030478 -0.00033335 -7.6195e-05 2.3568e+05 2024-05-08 02:23:18,545 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.158293 Performance: 65.452 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 02:23:36,875 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 80.256 -26958 8796.1 -35754 -35754 -0.00024763 -0.00060956 -0.00059051 2.3588e+05 2024-05-08 02:23:52,725 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.141403 Performance: 65.435 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 02:24:34,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 78.593 -27192 8613.9 -35806 -35806 -0.00026668 -1.9049e-05 -0.00040955 2.3606e+05 2024-05-08 02:24:49,510 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.155495 Performance: 65.367 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 02:24:59,840 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 80.068 -26982 8775.5 -35758 -35758 -0.00036193 -0.00010477 -0.00047622 2.3626e+05 2024-05-08 02:25:15,136 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.166263 Performance: 65.368 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 02:25:26,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 79.656 -27058 8730.4 -35788 -35788 -0.00060956 -0.0006667 -0.00057146 2.3649e+05 2024-05-08 02:25:40,777 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.150360 Performance: 65.370 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 02:25:52,767 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 80.342 -26993 8805.5 -35798 -35798 -0.00049527 -0.00028573 -0.00049527 2.3671e+05 2024-05-08 02:26:08,616 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.146451 Performance: 65.367 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 02:26:21,720 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 80.676 -27084 8842.2 -35926 -35926 -0.00030478 -0.00053336 -0.00067623 2.3688e+05 2024-05-08 02:26:39,731 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.130393 Performance: 65.357 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 02:26:53,319 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 80.693 -26811 8844.1 -35655 -35655 -0.00032383 -0.00043812 -0.00068575 2.371e+05 2024-05-08 02:27:08,620 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.139090 Performance: 65.351 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 02:27:18,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 80.455 -26985 8818 -35803 -35803 -0.00051431 -0.00041907 -0.00036193 2.3729e+05 2024-05-08 02:27:34,758 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.141721 Performance: 65.352 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 02:27:50,235 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 80.496 -26898 8822.5 -35721 -35721 -0.00022858 -0.00049527 -0.00072385 2.3749e+05 2024-05-08 02:28:04,212 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.152160 Performance: 65.345 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 02:28:19,576 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 80.831 -27034 8859.2 -35893 -35893 1.9049e-05 -0.00033097 -0.00015239 2.3766e+05 2024-05-08 02:28:34,005 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.146310 Performance: 65.338 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 02:28:43,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 79.27 -27193 8688.1 -35881 -35881 -0.00011429 -0.00019525 -0.00011429 2.3785e+05 2024-05-08 02:28:57,747 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.164678 Performance: 65.344 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 02:29:13,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 80.032 -26757 8771.6 -35528 -35528 -3.8097e-05 -0.00062861 -0.00021906 2.3815e+05 2024-05-08 02:29:27,834 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.148953 Performance: 65.336 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 02:29:41,569 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 79.662 -26933 8731.1 -35664 -35664 -0.00037145 -0.0007048 -0.00026668 2.3834e+05 2024-05-08 02:29:56,736 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.149705 Performance: 65.330 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 02:30:10,008 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 81.097 -26679 8888.3 -35567 -35567 7.6195e-05 -0.00041907 -0.00015239 2.3858e+05 2024-05-08 02:30:35,713 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.190087 Performance: 65.303 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 02:31:16,576 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 80.871 -26895 8863.6 -35758 -35758 -0.00049527 -0.00067623 -0.00034288 2.3879e+05 2024-05-08 02:31:33,804 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.154184 Performance: 65.233 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 02:31:46,987 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 79.182 -26997 8678.5 -35675 -35675 -0.00050479 -0.00013334 -0.00064766 2.3902e+05 2024-05-08 02:32:04,883 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.138540 Performance: 65.223 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:32:16,057 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 81.063 -26792 8884.6 -35676 -35676 -0.0004286 -0.00041907 -7.6195e-05 2.3926e+05 2024-05-08 02:32:35,146 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.158610 Performance: 65.215 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:32:45,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 78.47 -27106 8600.5 -35707 -35707 -0.00054289 -0.00060956 -0.00026668 2.3944e+05 2024-05-08 02:33:00,137 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.154310 Performance: 65.218 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:33:11,974 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 79.632 -27033 8727.8 -35761 -35761 -0.00055241 -0.00053336 -0.00060956 2.3967e+05 2024-05-08 02:33:26,411 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.132979 Performance: 65.218 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:33:40,917 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 79.783 -27041 8744.3 -35785 -35785 -0.0007429 -0.00087624 -0.00015239 2.3989e+05 2024-05-08 02:33:56,271 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.136873 Performance: 65.211 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:34:04,139 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 80.188 -27072 8788.7 -35861 -35861 -0.00037621 -0.00068575 -7.6195e-05 2.4014e+05 2024-05-08 02:34:23,201 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.150567 Performance: 65.210 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 02:34:36,082 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 79.447 -27198 8707.5 -35905 -35905 -0.00045717 -0.00081909 1.9049e-05 2.403e+05 2024-05-08 02:34:51,909 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.156844 Performance: 65.205 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 02:35:25,590 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 79.7 -27077 8735.2 -35812 -35812 -0.00051431 -0.00068575 -0.00011429 2.4051e+05 2024-05-08 02:35:41,198 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.152089 Performance: 65.156 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:36:00,187 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 79.347 -27112 8696.5 -35809 -35809 -0.00045717 -0.000781 -0.00063813 2.4074e+05 2024-05-08 02:36:15,589 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.154383 Performance: 65.139 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:36:28,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 80.213 -27021 8791.4 -35812 -35812 -0.00027621 -0.00045717 -0.00040002 2.4094e+05 2024-05-08 02:36:43,977 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.145512 Performance: 65.135 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 02:36:52,835 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 79.883 -26867 8755.2 -35622 -35622 -0.00013334 -0.00049527 -0.00053336 2.4116e+05 2024-05-08 02:37:07,455 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.153332 Performance: 65.141 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:37:16,736 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 82.46 -26594 9037.7 -35631 -35631 -0.00028573 -0.00051431 -0.00039526 2.4136e+05 2024-05-08 02:37:31,152 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.149839 Performance: 65.147 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:37:39,745 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 80.166 -26996 8786.3 -35782 -35782 -0.00034288 -0.00043812 -0.00037145 2.4155e+05 2024-05-08 02:37:54,165 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.140610 Performance: 65.155 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:38:05,331 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 80.5 -26979 8822.9 -35801 -35801 -0.00045717 -0.00049527 -0.00068575 2.4179e+05 2024-05-08 02:38:18,954 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.143567 Performance: 65.159 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:38:27,580 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 79.47 -27100 8710 -35810 -35810 -0.00057146 -0.0007429 -0.00041907 2.4198e+05 2024-05-08 02:38:41,735 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.129920 Performance: 65.167 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:38:51,652 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 79.898 -27091 8756.9 -35848 -35848 -0.00045717 -0.00080005 -0.00080005 2.4222e+05 2024-05-08 02:39:06,464 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.135501 Performance: 65.171 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:39:17,623 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 79.697 -27055 8734.9 -35790 -35790 -0.00051431 -5.7146e-05 -0.00020954 2.4246e+05 2024-05-08 02:39:32,687 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.132235 Performance: 65.171 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:40:05,472 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 79.151 -27069 8675.1 -35744 -35744 -0.00030478 -0.00040955 -0.00034288 2.4259e+05 2024-05-08 02:40:19,752 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.146083 Performance: 65.127 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:40:32,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 79.928 -27075 8760.2 -35835 -35835 -0.00053336 -0.00058099 -5.7146e-05 2.4279e+05 2024-05-08 02:40:50,615 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.143651 Performance: 65.118 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:41:00,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 80.86 -26978 8862.4 -35840 -35840 -0.00037621 -1.9049e-05 -0.00016191 2.4301e+05 2024-05-08 02:41:14,930 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.142033 Performance: 65.122 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:41:27,141 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 78.09 -27026 8558.8 -35585 -35585 -0.00048574 -0.00038097 -0.0007429 2.4324e+05 2024-05-08 02:41:45,757 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.156880 Performance: 65.113 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:41:56,789 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 79.691 -26928 8734.2 -35663 -35663 -0.00043812 -0.000781 -0.00027621 2.4344e+05 2024-05-08 02:42:11,682 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.136271 Performance: 65.114 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:42:22,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 79.703 -26949 8735.6 -35684 -35684 0.00020954 -0.00052384 -0.00016191 2.4367e+05 2024-05-08 02:42:37,256 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.145228 Performance: 65.116 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:42:47,330 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 80.376 -27071 8809.3 -35880 -35880 -0.00069052 -0.00048574 -0.0006667 2.4386e+05 2024-05-08 02:43:01,755 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.144338 Performance: 65.121 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:43:09,495 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 79 -27172 8658.5 -35831 -35831 -0.00034288 0 -7.6195e-05 2.4408e+05 2024-05-08 02:43:24,192 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.134802 Performance: 65.130 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 02:43:30,639 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 78.985 -27052 8656.8 -35708 -35708 -0.00034764 -0.00036193 -0.00080005 2.4432e+05 2024-05-08 02:43:46,056 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.149751 Performance: 65.140 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:43:56,154 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 81.165 -26926 8895.8 -35822 -35822 -0.00015239 -0.00055241 -0.00020954 2.4452e+05 2024-05-08 02:44:10,925 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.158516 Performance: 65.143 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:44:33,028 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 80.402 -27341 8812.1 -36153 -36153 -0.00015239 -0.00080005 -0.00014287 2.4467e+05 2024-05-08 02:44:48,413 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.134513 Performance: 65.120 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:45:07,289 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 80.44 -26996 8816.4 -35812 -35812 0.00015239 -0.00060956 -0.0007429 2.4493e+05 2024-05-08 02:45:21,757 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.138836 Performance: 65.105 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:45:31,356 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 81.346 -26812 8915.7 -35728 -35728 -0.00049527 -0.0007429 -0.00055241 2.4514e+05 2024-05-08 02:45:45,703 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.163959 Performance: 65.111 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:45:51,915 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 79.601 -26840 8724.3 -35564 -35564 -0.00068575 -0.00064766 -0.00081909 2.4536e+05 2024-05-08 02:46:09,654 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.139488 Performance: 65.116 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:46:16,750 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 79.686 -26833 8733.7 -35567 -35567 -0.00030478 -0.00079528 -0.00080005 2.4558e+05 2024-05-08 02:46:31,755 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.145714 Performance: 65.126 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:46:40,204 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 79.919 -26879 8759.2 -35638 -35638 -0.00038097 -0.00060956 -0.00053336 2.4577e+05 2024-05-08 02:46:54,504 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.145076 Performance: 65.134 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 02:47:04,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 79.387 -27186 8700.9 -35887 -35887 -0.00057146 -0.00068575 -0.00080005 2.4597e+05 2024-05-08 02:47:18,920 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.149805 Performance: 65.138 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:47:25,861 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 80.377 -27018 8809.4 -35827 -35827 -0.00029525 -0.00057146 -0.00048098 2.4621e+05 2024-05-08 02:47:41,293 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.137279 Performance: 65.147 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:47:51,153 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 79.337 -27042 8695.4 -35738 -35738 -0.00015239 -0.00022858 -7.6195e-05 2.4643e+05 2024-05-08 02:48:06,325 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.141511 Performance: 65.150 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:48:16,339 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 79.308 -27026 8692.3 -35718 -35718 -0.00022858 -0.00060003 -0.00015239 2.4668e+05 2024-05-08 02:48:29,986 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.135662 Performance: 65.156 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:48:54,475 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 80.721 -26814 8847.2 -35661 -35661 -0.00030478 0 -9.5243e-05 2.4691e+05 2024-05-08 02:49:09,203 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.136211 Performance: 65.129 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 02:49:36,531 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 80.306 -26924 8801.6 -35725 -35725 -7.6195e-05 -0.00062861 -1.9049e-05 2.4711e+05 2024-05-08 02:49:51,512 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.161318 Performance: 65.096 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 02:49:58,772 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 80.761 -27016 8851.5 -35868 -35868 -0.00036193 -0.0007048 -0.00020954 2.4728e+05 2024-05-08 02:50:13,412 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.153523 Performance: 65.106 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:50:21,453 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 79.89 -27030 8756 -35786 -35786 -0.00053336 -0.00076195 -0.00034288 2.4747e+05 2024-05-08 02:50:35,554 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.156013 Performance: 65.115 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:50:48,174 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 81.202 -26903 8899.9 -35802 -35802 -0.00034288 -0.0006667 -0.00041907 2.477e+05 2024-05-08 02:51:02,054 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.147948 Performance: 65.115 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:51:08,359 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 80.44 -26856 8816.4 -35672 -35672 -0.00024763 -0.00077147 -0.00060003 2.4788e+05 2024-05-08 02:51:22,772 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.148430 Performance: 65.128 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:51:30,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 80.275 -27053 8798.3 -35851 -35851 -0.00062384 -0.00068575 -0.00051431 2.4806e+05 2024-05-08 02:51:44,568 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.151000 Performance: 65.138 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:51:54,741 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 80.323 -26778 8803.5 -35582 -35582 -0.00047622 -0.00044764 -0.0004286 2.483e+05 2024-05-08 02:52:09,382 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.140436 Performance: 65.141 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:52:15,901 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 79.457 -27118 8708.6 -35827 -35827 -0.00052384 -0.00037145 -0.00068575 2.4847e+05 2024-05-08 02:52:30,670 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.156360 Performance: 65.152 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:52:39,435 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 79.161 -27160 8676.2 -35836 -35836 -0.0003905 -0.00049527 -0.00028573 2.4868e+05 2024-05-08 02:52:54,246 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.154975 Performance: 65.158 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:53:02,128 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 80.328 -26778 8804.1 -35582 -35582 -0.00057146 -0.00038097 -0.00038097 2.489e+05 2024-05-08 02:53:16,526 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.145168 Performance: 65.167 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:53:44,674 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 80.24 -26961 8794.4 -35756 -35756 -0.00049527 -0.00041907 -0.00011429 2.4908e+05 2024-05-08 02:54:08,286 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.145774 Performance: 65.114 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:54:18,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 80.14 -27032 8783.5 -35815 -35815 -0.00011429 -0.00053336 -0.00037145 2.4926e+05 2024-05-08 02:54:32,640 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.133888 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 02:54:42,909 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 79.726 -27077 8738.1 -35815 -35815 -0.00034288 -0.00089529 -0.00030478 2.4946e+05 2024-05-08 02:54:58,276 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.156551 Performance: 65.121 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:55:07,059 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 80.302 -27007 8801.2 -35808 -35808 -0.00045717 -0.00049527 -0.00034288 2.497e+05 2024-05-08 02:55:22,246 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.149434 Performance: 65.126 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 02:55:28,037 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 79.974 -26828 8765.3 -35593 -35593 -0.00019049 -0.00043812 -0.00057146 2.4996e+05 2024-05-08 02:55:42,927 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.158492 Performance: 65.138 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:55:49,007 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 79.998 -26980 8767.9 -35748 -35748 -0.00030478 -0.00068575 -0.00053813 2.5015e+05 2024-05-08 02:56:03,488 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.144988 Performance: 65.151 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:56:10,167 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 80.587 -27035 8832.5 -35867 -35867 -0.00026668 -0.00072385 -0.0006667 2.5034e+05 2024-05-08 02:56:25,411 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.147651 Performance: 65.160 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:56:34,889 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 79.993 -26850 8767.3 -35617 -35617 -0.00050241 -0.00014287 -5.7146e-05 2.5056e+05 2024-05-08 02:56:50,066 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.155409 Performance: 65.164 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:57:00,306 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 79.509 -27082 8714.3 -35797 -35797 -0.00053336 -0.00062861 -0.00091434 2.5074e+05 2024-05-08 02:57:14,098 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.141441 Performance: 65.170 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:57:21,602 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 80.102 -26816 8779.3 -35595 -35595 -0.00045717 -0.00059051 -0.00076195 2.5099e+05 2024-05-08 02:57:36,107 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.140468 Performance: 65.179 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 02:57:43,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 79.85 -27126 8751.7 -35878 -35878 -0.00054289 -0.00038097 -0.00021906 2.5117e+05 2024-05-08 02:57:58,507 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.133796 Performance: 65.188 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 02:58:21,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 79.598 -27128 8724 -35852 -35852 -0.00048574 -0.00071433 -0.00022858 2.5141e+05 2024-05-08 02:58:35,832 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.139280 Performance: 65.165 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:58:54,175 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 80.921 -26950 8869.1 -35819 -35819 -0.00027621 -0.00051431 -0.0007429 2.5166e+05 2024-05-08 02:59:10,037 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.151486 Performance: 65.149 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 02:59:17,946 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 80.971 -26736 8874.5 -35610 -35610 -0.00022858 -0.00063813 -0.00044764 2.5189e+05 2024-05-08 02:59:32,352 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.142176 Performance: 65.158 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 02:59:37,825 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 78.871 -27315 8644.3 -35959 -35959 -0.00024763 -0.00057146 -0.00051431 2.5205e+05 2024-05-08 02:59:52,520 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.147997 Performance: 65.171 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:00:10,568 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 80.623 -26891 8836.4 -35727 -35727 -0.00038097 -0.00076195 -0.00057146 2.5233e+05 2024-05-08 03:00:25,165 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.151199 Performance: 65.158 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:00:32,344 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 80.124 -26854 8781.7 -35636 -35636 -0.00017144 -0.00032383 -0.000781 2.5258e+05 2024-05-08 03:00:47,535 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.144656 Performance: 65.167 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:00:52,743 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 80.376 -26989 8809.3 -35798 -35798 -0.00049527 -0.00057146 -0.00036193 2.5276e+05 2024-05-08 03:01:09,007 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.146623 Performance: 65.177 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 03:01:16,958 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 79.505 -27079 8713.9 -35793 -35793 -0.00032383 -0.00015239 -0.00076195 2.5296e+05 2024-05-08 03:01:31,692 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.155640 Performance: 65.185 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 03:01:35,964 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 80.614 -26886 8835.4 -35721 -35721 -0.00022858 -0.00043812 -0.00072385 2.5316e+05 2024-05-08 03:01:54,163 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.149981 Performance: 65.194 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 03:02:10,663 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 79.871 -26902 8754 -35656 -35656 -0.00049527 -0.00060956 -0.00045717 2.5341e+05 2024-05-08 03:02:25,374 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.143644 Performance: 65.184 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 03:02:48,598 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 79.587 -26977 8722.8 -35700 -35700 -3.8097e-05 -0.00010477 -5.7146e-05 2.5361e+05 2024-05-08 03:03:04,117 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.151937 Performance: 65.159 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:03:24,449 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 80.283 -26731 8799.1 -35530 -35530 -0.00049527 -0.00060003 -3.8097e-05 2.5386e+05 2024-05-08 03:03:42,928 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.146768 Performance: 65.133 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 03:03:51,855 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 80.471 -27019 8819.8 -35839 -35839 -0.00032383 -0.00051431 -0.00017144 2.5405e+05 2024-05-08 03:04:06,251 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.138155 Performance: 65.140 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:04:16,457 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 80.56 -26662 8829.4 -35491 -35491 -0.00045717 -0.00058099 -0.00064766 2.5429e+05 2024-05-08 03:04:31,716 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.138027 Performance: 65.142 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:04:40,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 80.699 -26798 8844.7 -35643 -35643 -0.0003143 -0.00085719 -0.00037145 2.5452e+05 2024-05-08 03:04:55,779 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.166594 Performance: 65.147 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:05:05,888 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 80.097 -26871 8778.7 -35649 -35649 -0.00060956 -0.00059051 -0.00059051 2.5472e+05 2024-05-08 03:05:21,306 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.145048 Performance: 65.149 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:05:29,847 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 80.02 -26847 8770.3 -35618 -35618 -0.00022858 -0.00034288 -0.00028573 2.5494e+05 2024-05-08 03:05:44,795 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.137251 Performance: 65.155 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:05:54,086 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 80.051 -26855 8773.6 -35628 -35628 -0.00055241 -0.00057146 -0.00034288 2.5516e+05 2024-05-08 03:06:09,505 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.144272 Performance: 65.159 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:06:22,544 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 79.938 -27031 8761.3 -35793 -35793 -0.00034288 -0.00060956 -0.00057146 2.5537e+05 2024-05-08 03:06:37,596 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.141630 Performance: 65.156 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:06:45,407 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 80.561 -26995 8829.6 -35825 -35825 -0.00038097 -0.00046669 -0.00062384 2.5561e+05 2024-05-08 03:07:00,360 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.136499 Performance: 65.164 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 03:07:25,520 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 80.599 -26768 8833.8 -35602 -35602 -0.00041907 -0.00017144 -0.00026668 2.5585e+05 2024-05-08 03:07:39,528 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.142425 Performance: 65.138 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:08:02,167 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 79.992 -27057 8767.3 -35824 -35824 -0.00064766 -0.00068575 -0.00059051 2.5607e+05 2024-05-08 03:08:15,953 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.146289 Performance: 65.117 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:08:24,464 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 79.448 -27155 8707.6 -35863 -35863 -0.00032383 -0.00077623 -0.0007429 2.5631e+05 2024-05-08 03:08:38,722 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.134183 Performance: 65.125 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 03:08:47,034 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 80.254 -27019 8795.9 -35815 -35815 0.00022858 -0.0007429 -0.00060956 2.5654e+05 2024-05-08 03:09:01,883 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.159725 Performance: 65.132 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 03:09:12,080 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 78.722 -27125 8628 -35753 -35753 0.00011429 -0.00047622 -0.00080005 2.5674e+05 2024-05-08 03:09:26,462 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.152909 Performance: 65.136 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 03:09:33,930 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 79.534 -27019 8717 -35736 -35736 -0.00026668 -0.00068575 -0.00062861 2.57e+05 2024-05-08 03:09:50,643 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.138460 Performance: 65.141 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:09:59,683 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 80.375 -26823 8809.2 -35632 -35632 -0.00041907 -0.0007429 -0.00015239 2.572e+05 2024-05-08 03:10:15,250 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.148338 Performance: 65.145 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:10:25,046 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 79.798 -26965 8746 -35711 -35711 -0.00055241 -0.00026668 -0.00072385 2.5742e+05 2024-05-08 03:10:39,870 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.143202 Performance: 65.149 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:10:52,898 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 80.391 -27085 8810.9 -35896 -35896 -0.00024763 -0.00045241 -0.00044288 2.5761e+05 2024-05-08 03:11:07,455 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.148830 Performance: 65.146 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:11:19,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 79.919 -26960 8759.2 -35720 -35720 -0.00024763 -0.00014287 -0.00068575 2.5789e+05 2024-05-08 03:11:36,070 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.132887 Performance: 65.142 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 03:11:59,266 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 81.589 -26780 8942.3 -35722 -35722 -0.0003143 -0.00071433 -0.00050479 2.5807e+05 2024-05-08 03:12:12,630 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.134824 Performance: 65.122 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 03:12:36,990 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 79.964 -27062 8764.1 -35826 -35826 -0.00019049 -0.00040002 -0.00061908 2.5826e+05 2024-05-08 03:12:51,769 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.145191 Performance: 65.096 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 03:13:00,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 80.852 -26937 8861.5 -35799 -35799 -0.00032383 -0.00047622 -0.00026668 2.5849e+05 2024-05-08 03:13:15,744 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.193916 Performance: 65.101 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 03:13:29,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 80.968 -26965 8874.2 -35839 -35839 -0.00030478 -0.0008429 -0.00076195 2.5865e+05 2024-05-08 03:13:46,015 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.154602 Performance: 65.094 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 03:13:54,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 81.502 -26679 8932.7 -35612 -35612 -0.00032383 -0.00064766 -0.0007429 2.5889e+05 2024-05-08 03:14:10,150 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.151943 Performance: 65.099 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 03:14:17,888 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 79.294 -27053 8690.7 -35744 -35744 -0.00028573 -0.00072385 -0.00050479 2.5911e+05 2024-05-08 03:14:33,317 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.161271 Performance: 65.106 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:14:43,959 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 80.073 -27051 8776.1 -35827 -35827 -0.00022858 -0.00049527 -0.00028573 2.5929e+05 2024-05-08 03:14:58,487 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.145685 Performance: 65.108 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:15:12,877 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 79.511 -26798 8714.5 -35513 -35513 -0.00047622 -0.00041907 -0.00041907 2.5949e+05 2024-05-08 03:15:26,787 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.139096 Performance: 65.105 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:15:35,005 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 78.943 -26977 8652.3 -35630 -35630 -0.00038097 -0.00060956 -0.00072385 2.5969e+05 2024-05-08 03:15:49,181 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.145601 Performance: 65.113 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:15:59,807 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 79.495 -26624 8712.8 -35337 -35337 -0.00034288 -0.00045717 -0.00010477 2.5994e+05 2024-05-08 03:16:13,737 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.154193 Performance: 65.117 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 03:16:47,014 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 80.655 -26809 8839.9 -35649 -35649 -0.00015239 -0.0006667 -0.00027144 2.6011e+05 2024-05-08 03:17:01,836 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.142581 Performance: 65.074 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 03:17:13,648 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 79.928 -27091 8760.2 -35851 -35851 -0.00045717 -0.00058099 -0.00028573 2.603e+05 2024-05-08 03:17:28,746 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.149355 Performance: 65.073 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 03:17:37,772 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 79.879 -27170 8754.9 -35925 -35925 -0.00037145 -0.00047622 -0.00020954 2.6051e+05 2024-05-08 03:17:52,918 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.155062 Performance: 65.078 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 03:18:13,020 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 81.08 -26858 8886.5 -35745 -35745 -0.00022858 -0.00052384 -0.00049527 2.6074e+05 2024-05-08 03:18:27,661 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.142485 Performance: 65.061 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 03:18:44,208 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 79.193 -27177 8679.6 -35857 -35857 0.00028573 -0.00057146 -0.00014287 2.609e+05 2024-05-08 03:18:59,957 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.147652 Performance: 65.050 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 03:19:10,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 79.841 -26824 8750.7 -35574 -35574 -0.00020954 -0.00064766 -0.00038097 2.6114e+05 2024-05-08 03:19:25,620 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.163687 Performance: 65.052 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 03:19:38,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 80.941 -26988 8871.2 -35859 -35859 -0.00010477 -0.00028573 -0.00026668 2.613e+05 2024-05-08 03:19:52,281 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.144873 Performance: 65.052 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 03:20:01,331 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 78.65 -27140 8620.1 -35760 -35760 -0.00045717 -0.00053336 -0.00017144 2.6152e+05 2024-05-08 03:20:19,193 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.138520 Performance: 65.051 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 03:20:29,024 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 80.011 -27057 8769.4 -35826 -35826 9.5243e-06 -0.00038097 -7.6195e-05 2.6169e+05 2024-05-08 03:20:44,553 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.135695 Performance: 65.053 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 03:21:34,997 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 79.645 -26899 8729.1 -35628 -35628 -0.00038097 -0.00023811 -0.00072385 2.6192e+05 2024-05-08 03:21:48,825 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.135183 Performance: 64.978 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:22:03,804 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 79.949 -27074 8762.5 -35837 -35837 -0.00020954 -0.00045717 -5.7146e-05 2.621e+05 2024-05-08 03:22:18,049 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.134755 Performance: 64.973 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:22:25,155 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 79.819 -27103 8748.3 -35852 -35852 -0.00038097 -0.00045241 -0.00060956 2.6238e+05 2024-05-08 03:22:41,206 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.130893 Performance: 64.980 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:22:51,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 80.05 -26954 8773.5 -35728 -35728 -0.00053336 -0.00047146 -0.00026192 2.6262e+05 2024-05-08 03:23:06,665 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.131531 Performance: 64.982 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 03:23:21,168 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 80.146 -27027 8784.1 -35811 -35811 -0.00049527 -0.00067623 -1.9049e-05 2.6282e+05 2024-05-08 03:23:35,848 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.160456 Performance: 64.977 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:23:47,579 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 79.691 -26941 8734.3 -35675 -35675 -0.00049527 -0.0007429 -0.00068575 2.6305e+05 2024-05-08 03:24:01,905 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.153973 Performance: 64.978 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:24:13,353 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 79.495 -27047 8712.8 -35760 -35760 -0.00034288 -0.0006667 -0.00020001 2.6325e+05 2024-05-08 03:24:27,500 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.153430 Performance: 64.980 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:24:39,475 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 80.978 -26991 8875.3 -35866 -35866 -0.00041907 -0.00049527 -0.00036193 2.6345e+05 2024-05-08 03:24:53,530 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.137731 Performance: 64.981 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:25:09,020 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 80.951 -26828 8872.3 -35701 -35701 -0.00051431 -0.00054289 -0.00072385 2.6363e+05 2024-05-08 03:25:24,240 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.142075 Performance: 64.973 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:25:47,711 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 80.609 -26988 8834.9 -35823 -35823 -0.00032383 -0.00019049 -0.00064766 2.638e+05 2024-05-08 03:26:04,166 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.156624 Performance: 64.947 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:26:24,948 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 79.462 -26984 8709.1 -35693 -35693 -0.00026668 -0.00072385 -0.00015239 2.6403e+05 2024-05-08 03:26:40,637 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.149952 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:26:52,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 80.753 -26719 8850.6 -35570 -35570 -0.00034288 -0.0003905 -0.00015239 2.6425e+05 2024-05-08 03:27:07,611 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.155856 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:27:17,892 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 80.314 -26830 8802.5 -35632 -35632 -0.00046669 -0.00045717 -0.00064766 2.6441e+05 2024-05-08 03:27:33,376 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.149078 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:27:41,642 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 80.295 -26959 8800.4 -35760 -35760 -0.00028097 -0.00041907 -0.0006667 2.6459e+05 2024-05-08 03:27:57,943 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.150229 Performance: 64.932 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:28:06,378 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 79.331 -27011 8694.8 -35706 -35706 -0.00038097 -0.00063813 -0.00068575 2.6485e+05 2024-05-08 03:28:22,149 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.151662 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:28:30,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 79.501 -27010 8713.4 -35724 -35724 -0.00024763 -0.00060956 -0.00083814 2.6505e+05 2024-05-08 03:28:46,301 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.156183 Performance: 64.942 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:28:54,291 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 79.659 -26985 8730.7 -35716 -35716 -0.00043812 -0.00068575 -0.00017144 2.6527e+05 2024-05-08 03:29:09,534 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.157406 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:29:16,411 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 80.101 -26871 8779.2 -35650 -35650 -2.3811e-05 -0.00059051 -0.00064766 2.6545e+05 2024-05-08 03:29:33,829 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.153462 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:29:42,518 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 79.607 -27088 8725.1 -35813 -35813 -0.00023335 -0.00059051 2.8573e-05 2.6561e+05 2024-05-08 03:29:58,019 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.161155 Performance: 64.958 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:30:18,175 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 80.911 -26826 8867.9 -35694 -35694 -0.00051431 -0.00055241 -0.00057146 2.6586e+05 2024-05-08 03:30:35,956 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.142484 Performance: 64.935 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:31:01,911 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 79.57 -26974 8720.9 -35695 -35695 -0.00041907 -0.00053336 -0.00011429 2.6609e+05 2024-05-08 03:31:17,338 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.151217 Performance: 64.907 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:31:26,220 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 79.4 -26964 8702.3 -35667 -35667 -0.00059051 -0.00024763 -0.00014763 2.6635e+05 2024-05-08 03:31:40,587 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.153596 Performance: 64.913 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:31:50,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 80.435 -26949 8815.8 -35765 -35765 -0.00037145 -0.00032383 -0.00043812 2.6655e+05 2024-05-08 03:32:06,627 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.150664 Performance: 64.914 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:32:15,238 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 80.236 -27017 8794 -35811 -35811 -0.00037145 -0.00043812 -0.00038097 2.6674e+05 2024-05-08 03:32:30,646 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.155563 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:32:40,422 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 79.697 -27129 8734.8 -35864 -35864 -0.00018096 -3.8097e-05 -0.00030478 2.6696e+05 2024-05-08 03:32:56,496 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.157448 Performance: 64.921 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:33:04,667 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 79.523 -27061 8715.8 -35776 -35776 -0.00043812 -0.00054765 -0.00020001 2.6723e+05 2024-05-08 03:33:19,698 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.150772 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:33:26,045 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 80.721 -26875 8847.1 -35723 -35723 -0.00058099 -0.00057146 -0.00076195 2.6747e+05 2024-05-08 03:33:42,034 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.155423 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:33:49,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 80.246 -26948 8795.1 -35743 -35743 -0.00049527 -0.00060956 -0.00083814 2.6769e+05 2024-05-08 03:34:03,944 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.149817 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:34:13,117 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 79.302 -26979 8691.6 -35671 -35671 -0.00034288 -9.5243e-06 0 2.6791e+05 2024-05-08 03:34:27,747 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.155863 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:34:45,064 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 79.8 -27022 8746.2 -35768 -35768 -0.00015239 -0.00045717 -0.00046193 2.6809e+05 2024-05-08 03:35:06,333 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.146221 Performance: 64.927 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:35:33,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 80.302 -26817 8801.2 -35618 -35618 -0.00041907 -0.00030478 -0.00068575 2.6836e+05 2024-05-08 03:35:50,293 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.147206 Performance: 64.894 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 03:35:56,844 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 80.436 -26908 8815.9 -35724 -35724 -0.00057146 -0.00039526 -0.00080005 2.6855e+05 2024-05-08 03:36:14,129 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.149375 Performance: 64.899 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:36:21,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 81.26 -26679 8906.2 -35585 -35585 -0.00059051 -0.00026668 -0.00032383 2.6876e+05 2024-05-08 03:36:36,774 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.150995 Performance: 64.907 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:36:44,642 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 79.728 -26935 8738.3 -35673 -35673 -0.00015239 -0.00021906 -0.00070004 2.6896e+05 2024-05-08 03:36:59,757 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.147994 Performance: 64.914 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:37:07,885 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 79.505 -27143 8713.8 -35857 -35857 -0.00020954 -0.00045717 -0.00072385 2.6916e+05 2024-05-08 03:37:22,768 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.154575 Performance: 64.921 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:37:30,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 80.286 -26928 8799.4 -35728 -35728 -0.00045717 -0.00076195 -0.00015239 2.694e+05 2024-05-08 03:37:46,890 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.159017 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:37:55,831 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 80.751 -26797 8850.5 -35648 -35648 0 -0.00045717 -0.00081909 2.696e+05 2024-05-08 03:38:10,087 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.140641 Performance: 64.932 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:38:18,576 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 78.916 -26993 8649.3 -35642 -35642 -0.00022858 -0.00056194 -0.00026668 2.6982e+05 2024-05-08 03:38:36,065 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.149474 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:38:43,775 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 79.083 -27078 8667.6 -35746 -35746 -0.00036193 -0.00019049 -0.00049527 2.7001e+05 2024-05-08 03:38:58,854 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.138112 Performance: 64.941 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:39:16,038 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 79.998 -26948 8767.8 -35716 -35716 -0.00038097 -0.00083814 -0.0007429 2.702e+05 2024-05-08 03:39:33,749 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.160784 Performance: 64.925 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:39:53,976 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 79.396 -27153 8702 -35855 -35855 -0.00058575 -0.00087624 -0.00019049 2.704e+05 2024-05-08 03:40:16,615 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.151984 Performance: 64.894 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 03:40:23,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 80.093 -26810 8778.2 -35588 -35588 -0.00021906 -0.00028573 -0.00059051 2.7062e+05 2024-05-08 03:40:39,399 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.153164 Performance: 64.901 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:40:47,535 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 79.501 -27051 8713.4 -35765 -35765 -0.00060956 -0.00072385 -0.00040002 2.7083e+05 2024-05-08 03:41:02,986 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.149541 Performance: 64.907 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:41:09,990 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 78.862 -27311 8643.4 -35954 -35954 0.00019049 -0.00022858 -0.00080005 2.7102e+05 2024-05-08 03:41:24,943 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.140930 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:41:35,038 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 78.944 -27052 8652.4 -35704 -35704 -0.00060956 -0.00019049 -0.00070956 2.7126e+05 2024-05-08 03:41:50,029 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.156846 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:42:01,548 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 80.803 -26835 8856.1 -35691 -35691 -0.00055241 -0.00052384 -0.00046669 2.7147e+05 2024-05-08 03:42:18,598 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.162935 Performance: 64.915 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:42:28,031 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 79.616 -26908 8726 -35634 -35634 -0.00041907 -0.00033335 -0.00051431 2.717e+05 2024-05-08 03:42:43,178 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.155598 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:42:50,013 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 79.051 -27248 8664.1 -35912 -35912 -0.00030478 -0.00087624 -0.0004286 2.7185e+05 2024-05-08 03:43:05,044 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.167094 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:43:12,709 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 81.82 -26868 8967.6 -35836 -35836 -0.00041907 -0.00017144 -0.00054289 2.7211e+05 2024-05-08 03:43:27,588 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.161304 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:43:47,770 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 79.366 -27123 8698.6 -35821 -35821 -4.286e-05 -0.00045717 -0.00045717 2.7231e+05 2024-05-08 03:44:02,506 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.142160 Performance: 64.920 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:44:25,094 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 80.171 -26707 8786.8 -35494 -35494 -0.00059051 -0.00053336 -0.00069528 2.726e+05 2024-05-08 03:44:39,553 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.151507 Performance: 64.900 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:44:46,166 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 80.592 -26849 8833 -35682 -35682 -0.00087624 -0.00015239 -0.00026668 2.7277e+05 2024-05-08 03:45:00,634 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.158798 Performance: 64.910 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:45:08,324 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 80.551 -26828 8828.4 -35656 -35656 -0.00034288 -0.00038097 -0.00011429 2.7298e+05 2024-05-08 03:45:23,109 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.149031 Performance: 64.918 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:45:30,698 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 78.737 -27155 8629.7 -35785 -35785 -7.6195e-05 -0.00064766 -0.00054289 2.7317e+05 2024-05-08 03:45:45,936 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.141288 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:45:54,206 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 80.15 -26815 8784.6 -35600 -35600 -0.00043812 -1.9049e-05 -0.00028573 2.7343e+05 2024-05-08 03:46:09,458 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.145371 Performance: 64.931 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:46:16,176 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 79.741 -26928 8739.7 -35667 -35667 -0.00037145 -0.00048574 -0.00055717 2.7364e+05 2024-05-08 03:46:31,158 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.135923 Performance: 64.941 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:46:38,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 80.323 -26968 8803.5 -35772 -35772 -0.00022858 -0.00051431 -0.00076195 2.738e+05 2024-05-08 03:46:53,710 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.144413 Performance: 64.949 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:46:59,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 78.986 -27100 8657 -35757 -35757 -0.00076195 -0.00049527 -0.00080005 2.7404e+05 2024-05-08 03:47:19,550 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.145712 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:47:26,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 80.374 -26798 8809.1 -35607 -35607 -0.00027621 1.9049e-05 -0.00038097 2.7426e+05 2024-05-08 03:47:41,557 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.147924 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:47:48,948 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 80.407 -26789 8812.7 -35601 -35601 -0.00085719 -0.00064766 -0.0003905 2.7444e+05 2024-05-08 03:48:03,955 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.152510 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:48:20,582 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 80.111 -26989 8780.3 -35769 -35769 5.7146e-05 -0.00016191 -0.00072385 2.7463e+05 2024-05-08 03:48:39,399 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.158549 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:49:15,703 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 80.774 -26812 8852.9 -35665 -35665 -0.00049527 -0.00038097 -0.00083814 2.7488e+05 2024-05-08 03:49:30,900 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.148218 Performance: 64.903 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:49:36,424 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 80.446 -26978 8817 -35795 -35795 -0.00045717 -0.00068575 -0.0007429 2.7505e+05 2024-05-08 03:49:52,783 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.149439 Performance: 64.912 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 03:49:59,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 81.14 -26922 8893 -35815 -35815 -0.00040002 -0.00045717 -0.00050479 2.7526e+05 2024-05-08 03:50:14,122 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.149636 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:50:22,369 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 79.242 -27031 8685 -35716 -35716 -0.00041907 -0.00026668 -0.00024763 2.7552e+05 2024-05-08 03:50:38,610 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.156769 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:50:48,782 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 80.134 -26889 8782.8 -35672 -35672 -0.00048574 -0.00081909 -0.00045717 2.7569e+05 2024-05-08 03:51:04,087 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.166117 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:51:11,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 79.779 -26811 8743.9 -35555 -35555 -0.00011429 -9.5243e-05 -0.00032383 2.7595e+05 2024-05-08 03:51:27,722 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.158333 Performance: 64.934 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:51:33,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 80.241 -26964 8794.5 -35758 -35758 -0.00034288 -0.00065718 -0.0007429 2.7614e+05 2024-05-08 03:51:49,496 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.161345 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:51:55,698 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 79.822 -27010 8748.6 -35758 -35758 -0.00019049 -0.00080005 -0.00053336 2.7637e+05 2024-05-08 03:52:10,982 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.151340 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 03:52:17,903 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 80.811 -27030 8857 -35887 -35887 -0.00054289 -0.00049527 -0.00064766 2.766e+05 2024-05-08 03:52:32,950 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.143037 Performance: 64.961 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:52:39,878 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 78.523 -27114 8606.3 -35721 -35721 -1.9049e-05 -0.00045717 -0.00045717 2.7681e+05 2024-05-08 03:52:57,520 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.153050 Performance: 64.965 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:53:21,306 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 80.499 -26818 8822.7 -35641 -35641 -0.00060956 -0.00041907 -7.6195e-05 2.7701e+05 2024-05-08 03:53:37,424 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.149828 Performance: 64.940 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:53:50,207 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 79.706 -26916 8735.9 -35652 -35652 -0.00038097 -0.00051431 -0.00056194 2.772e+05 2024-05-08 03:54:06,400 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.152109 Performance: 64.935 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:54:12,904 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 79.463 -27246 8709.3 -35955 -35955 -0.00043812 -0.00072385 -0.00020954 2.7738e+05 2024-05-08 03:54:27,683 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.150750 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:54:34,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 79.76 -27087 8741.8 -35829 -35829 -0.00037145 -0.00060003 -0.0007429 2.7761e+05 2024-05-08 03:54:49,664 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.148211 Performance: 64.954 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:54:58,069 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 79.372 -27030 8699.3 -35729 -35729 -0.00024763 -0.00060003 -0.0003143 2.7779e+05 2024-05-08 03:55:13,520 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.141142 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:55:21,953 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 79.752 -26995 8740.9 -35736 -35736 -0.00018096 -0.00047622 -0.00055241 2.7807e+05 2024-05-08 03:55:37,279 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.142882 Performance: 64.965 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:55:47,801 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 79.531 -26975 8716.7 -35691 -35691 -7.6195e-05 -0.00014763 -0.00036669 2.7827e+05 2024-05-08 03:56:03,157 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.154061 Performance: 64.966 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:56:12,373 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 79.914 -26941 8758.7 -35700 -35700 -0.00024763 -0.00086195 -0.00080957 2.785e+05 2024-05-08 03:56:27,533 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.145661 Performance: 64.970 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:56:37,325 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 78.67 -27200 8622.4 -35822 -35822 -0.00044764 -0.00027621 -0.00020954 2.787e+05 2024-05-08 03:56:52,161 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.143726 Performance: 64.974 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:56:57,867 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 79.513 -27143 8714.7 -35858 -35858 -0.00053336 -0.00022858 -0.00019049 2.7886e+05 2024-05-08 03:57:15,003 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.143028 Performance: 64.981 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 03:57:40,053 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 79.934 -26981 8760.9 -35742 -35742 -0.00021906 -0.00080005 -0.00022858 2.7908e+05 2024-05-08 03:57:55,825 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.136644 Performance: 64.954 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 03:58:20,820 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 81.215 -26949 8901.3 -35851 -35851 -0.00046669 -0.00049527 -0.00064766 2.7932e+05 2024-05-08 03:58:36,248 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.157064 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 03:58:45,536 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 79.958 -27119 8763.5 -35883 -35883 -0.00027621 -0.00013334 -0.00076195 2.7951e+05 2024-05-08 03:59:00,502 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.146364 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:59:09,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 80.197 -26923 8789.6 -35712 -35712 -0.00051431 -0.00051431 -0.00057146 2.7973e+05 2024-05-08 03:59:24,027 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.145581 Performance: 64.939 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 03:59:30,672 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 80.371 -26991 8808.8 -35800 -35800 -0.00032383 -9.5243e-05 -0.00029525 2.7998e+05 2024-05-08 03:59:50,052 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.146566 Performance: 64.940 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:00:01,768 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 78.54 -27185 8608.1 -35793 -35793 -0.00053336 -0.00038097 -0.0003143 2.8022e+05 2024-05-08 04:00:16,579 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.138839 Performance: 64.940 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:00:26,197 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 78.963 -27138 8654.5 -35792 -35792 -0.00045717 -0.00041907 -0.00045717 2.8043e+05 2024-05-08 04:00:41,248 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.151124 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:00:50,258 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 80.468 -27004 8819.4 -35824 -35824 -0.00038097 -0.00032383 -0.00049527 2.8064e+05 2024-05-08 04:01:05,989 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.156389 Performance: 64.947 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:01:15,388 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 81.006 -26820 8878.4 -35699 -35699 -0.00024763 -0.00019049 -0.00055241 2.8093e+05 2024-05-08 04:01:31,017 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.151101 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:01:40,421 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 80.483 -26896 8821.1 -35718 -35718 -0.00060956 -0.00061432 -0.00056194 2.8108e+05 2024-05-08 04:01:55,465 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.151665 Performance: 64.954 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:02:03,294 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 79.746 -26917 8740.2 -35657 -35657 0.00026668 -0.00041907 -0.00029525 2.8131e+05 2024-05-08 04:02:18,349 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.161815 Performance: 64.961 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:02:27,008 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 80.885 -26734 8865.1 -35599 -35599 -0.0003143 -0.00064766 -0.00037145 2.8152e+05 2024-05-08 04:02:41,341 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.144276 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:02:50,570 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 77.822 -27255 8529.3 -35784 -35784 -0.00045717 -0.00055241 -0.00030954 2.8171e+05 2024-05-08 04:03:05,212 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.140259 Performance: 64.972 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:03:14,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 80.102 -27120 8779.3 -35899 -35899 -0.00053336 -0.00019049 -0.00013334 2.8193e+05 2024-05-08 04:03:29,593 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.140634 Performance: 64.976 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:03:36,701 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 81.439 -26867 8925.8 -35792 -35792 -0.00026668 -0.00064766 -5.7146e-05 2.8217e+05 2024-05-08 04:03:52,175 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.145858 Performance: 64.984 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 04:04:11,948 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 81.185 -26803 8897.9 -35701 -35701 -0.0004286 -0.00059051 -0.0006667 2.8244e+05 2024-05-08 04:04:26,684 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.149098 Performance: 64.969 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:04:48,364 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 80.688 -26975 8843.5 -35818 -35818 -0.00060956 -0.00046193 -0.00091434 2.8258e+05 2024-05-08 04:05:06,178 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.147018 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:05:15,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 79.901 -26963 8757.2 -35721 -35721 -0.00076195 -0.0007429 -0.00013334 2.8286e+05 2024-05-08 04:05:30,501 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.141298 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:05:38,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 81.202 -26834 8899.8 -35734 -35734 0.00023811 -0.00041907 -0.00062861 2.8303e+05 2024-05-08 04:05:54,445 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.152519 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:06:07,051 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 81.592 -26720 8942.6 -35663 -35663 -0.00064766 -9.5243e-05 -0.00018096 2.8327e+05 2024-05-08 04:06:22,569 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.140689 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:06:31,176 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 80.179 -26970 8787.8 -35757 -35757 -0.00030478 -0.00029525 -0.00059051 2.835e+05 2024-05-08 04:06:46,578 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.147186 Performance: 64.957 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:06:55,349 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 81.246 -26656 8904.7 -35560 -35560 3.8097e-05 -0.00059051 -0.00053336 2.8372e+05 2024-05-08 04:07:09,912 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.144583 Performance: 64.963 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:07:23,727 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 80.53 -26847 8826.2 -35673 -35673 -0.00023811 -0.00030478 -0.00028573 2.8393e+05 2024-05-08 04:07:38,304 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.154649 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:07:46,617 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 79.863 -26937 8753.1 -35690 -35690 -0.00032383 -0.00079052 -3.8097e-05 2.8412e+05 2024-05-08 04:08:02,359 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.151679 Performance: 64.964 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:08:11,091 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 79.566 -26909 8720.5 -35630 -35630 -0.00055241 -0.00011905 -0.00026668 2.8436e+05 2024-05-08 04:08:26,102 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.150774 Performance: 64.969 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:08:50,334 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 79.214 -26889 8681.9 -35571 -35571 -0.00043812 -0.00045717 -0.00045717 2.846e+05 2024-05-08 04:09:06,077 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.144493 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:09:29,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 80.239 -26980 8794.3 -35774 -35774 -0.00045717 -0.00049527 -0.00068575 2.8479e+05 2024-05-08 04:09:45,205 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.149815 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:09:53,155 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 79.992 -26916 8767.2 -35683 -35683 -0.00041907 -0.00019049 -0.00015239 2.8502e+05 2024-05-08 04:10:07,568 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.145543 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:10:15,080 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 80.416 -26848 8813.7 -35662 -35662 -0.00053336 -9.5243e-05 -0.00010477 2.8525e+05 2024-05-08 04:10:30,691 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.148532 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:10:38,120 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 80.757 -26666 8851 -35517 -35517 -0.00019049 -0.00022858 -0.00049527 2.8551e+05 2024-05-08 04:10:52,806 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.136604 Performance: 64.944 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:10:59,363 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 79.722 -27040 8737.7 -35778 -35778 -0.00076195 -0.00013334 -0.00066194 2.8567e+05 2024-05-08 04:11:16,351 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.148090 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:11:25,625 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 79.806 -26719 8746.8 -35466 -35466 -0.00049527 -0.00071433 -0.00020001 2.8592e+05 2024-05-08 04:11:39,858 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.138803 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:11:46,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 79.338 -26904 8695.6 -35600 -35600 -0.00041907 -0.00038097 -0.00041907 2.8615e+05 2024-05-08 04:12:04,024 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.154428 Performance: 64.960 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:12:12,719 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 80.531 -26768 8826.3 -35594 -35594 -0.00032383 -0.00082862 -0.00045717 2.8637e+05 2024-05-08 04:12:27,328 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.130568 Performance: 64.966 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:12:38,276 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 80.632 -26922 8837.3 -35759 -35759 0.00011429 -0.00015239 -0.00057146 2.8657e+05 2024-05-08 04:12:54,032 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.134720 Performance: 64.966 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:13:10,607 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 79.568 -26886 8720.8 -35607 -35607 -0.00012382 -0.00068575 -0.00022858 2.8677e+05 2024-05-08 04:13:25,953 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.134083 Performance: 64.956 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:13:44,984 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 80.16 -26881 8785.6 -35667 -35667 -0.00043812 -0.00072385 -0.00070004 2.87e+05 2024-05-08 04:14:11,261 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.150118 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:14:21,141 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 79.807 -26942 8747 -35689 -35689 -0.00018096 -0.00030478 -0.00083814 2.8717e+05 2024-05-08 04:14:36,831 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.151905 Performance: 64.924 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:14:43,566 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 80.711 -26947 8846.1 -35793 -35793 -0.00038097 -0.00064766 -0.00013334 2.8737e+05 2024-05-08 04:15:01,119 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.145323 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:15:09,503 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 80.563 -26701 8829.8 -35531 -35531 -0.00057146 -0.0006667 -0.00081909 2.8759e+05 2024-05-08 04:15:25,323 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.149967 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:15:34,670 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 79.402 -27026 8702.5 -35729 -35729 -0.00055241 -0.00058099 -0.00041907 2.8776e+05 2024-05-08 04:15:50,564 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.152094 Performance: 64.935 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:15:57,465 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 79.709 -26804 8736.2 -35541 -35541 -0.00034288 -0.00059051 -0.00036193 2.8797e+05 2024-05-08 04:16:14,082 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.152349 Performance: 64.941 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:16:22,529 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 80.354 -26830 8806.9 -35637 -35637 -0.00049527 -0.00069528 -0.00019049 2.8821e+05 2024-05-08 04:16:37,798 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.139758 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:16:46,845 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 79.132 -27198 8673 -35871 -35871 -7.6195e-05 -0.00015239 -0.00010477 2.8839e+05 2024-05-08 04:17:01,889 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.143775 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:17:09,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 79.553 -27126 8719.1 -35845 -35845 -0.00019049 -0.00045717 -0.00019049 2.8863e+05 2024-05-08 04:17:25,391 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.140231 Performance: 64.956 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:17:32,946 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 80.837 -26959 8859.8 -35819 -35819 -0.00014763 -0.00041907 -0.00036193 2.8885e+05 2024-05-08 04:17:48,185 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.141552 Performance: 64.963 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:18:12,807 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 80.389 -26958 8810.7 -35769 -35769 -0.00053336 -0.00072385 -0.00057146 2.8908e+05 2024-05-08 04:18:27,947 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.159081 Performance: 64.939 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:18:47,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 79.657 -27058 8730.5 -35788 -35788 0.00022858 -0.00057146 -0.00060956 2.8929e+05 2024-05-08 04:19:03,001 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.146070 Performance: 64.924 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:19:10,957 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 79.86 -26942 8752.8 -35695 -35695 -0.00034288 -0.00053336 -0.00051431 2.8954e+05 2024-05-08 04:19:25,532 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.143757 Performance: 64.931 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:19:31,456 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 79.89 -27047 8756 -35803 -35803 -0.0003905 -0.0007429 -0.00047622 2.8975e+05 2024-05-08 04:19:49,111 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.136759 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:19:57,459 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 81.404 -26794 8922 -35716 -35716 -0.00038097 -0.00034288 -0.00049527 2.8994e+05 2024-05-08 04:20:11,467 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.146788 Performance: 64.944 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:20:17,385 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 80.971 -26865 8874.5 -35739 -35739 -0.00047622 -0.00017144 -0.00018096 2.9013e+05 2024-05-08 04:20:35,381 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.148604 Performance: 64.949 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:20:45,349 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 80.377 -27080 8809.5 -35890 -35890 -3.8097e-05 -0.00059051 -0.00048574 2.9032e+05 2024-05-08 04:21:00,497 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.150031 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:21:04,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 79.415 -26933 8703.9 -35637 -35637 -0.00030478 -0.00038097 -0.0004286 2.9057e+05 2024-05-08 04:21:21,980 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.150164 Performance: 64.961 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:21:28,460 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 81.404 -26883 8922 -35805 -35805 -0.00034288 0.00010001 -6.667e-05 2.9074e+05 2024-05-08 04:21:42,619 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.153066 Performance: 64.972 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:21:52,704 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 81.434 -26866 8925.2 -35791 -35791 -0.0003524 -0.00062861 -0.00034288 2.9099e+05 2024-05-08 04:22:07,172 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.149412 Performance: 64.975 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:22:30,576 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 79.622 -27112 8726.7 -35839 -35839 -0.00044764 -0.00049527 -0.00011429 2.9118e+05 2024-05-08 04:22:46,430 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.138985 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:23:15,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 79.383 -27003 8700.5 -35704 -35704 -0.00040002 -0.00030478 -0.00028573 2.9146e+05 2024-05-08 04:23:29,945 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.134833 Performance: 64.923 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:23:35,400 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 79.598 -26944 8724.1 -35668 -35668 -0.00045717 -0.0006667 -0.00046669 2.9167e+05 2024-05-08 04:23:52,753 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.139328 Performance: 64.929 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 04:24:03,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 79.454 -27088 8708.2 -35796 -35796 -0.00076195 -0.00045717 -0.00022858 2.9189e+05 2024-05-08 04:24:18,401 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.146481 Performance: 64.931 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:24:26,459 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 80.407 -27074 8812.7 -35887 -35887 -9.5243e-05 -0.00049527 -0.00057146 2.9208e+05 2024-05-08 04:24:41,657 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.146592 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:24:48,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 81.279 -26897 8908.3 -35806 -35806 -0.00028573 -0.00060956 -0.00011429 2.9233e+05 2024-05-08 04:25:03,830 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.165079 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:25:10,868 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 80.568 -26924 8830.3 -35755 -35755 -0.00051431 -0.00085719 -0.00087624 2.9253e+05 2024-05-08 04:25:26,008 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.150302 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:25:31,597 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 79.911 -26843 8758.3 -35601 -35601 -0.00030478 -9.5243e-05 -0.00036193 2.9281e+05 2024-05-08 04:25:49,293 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.150502 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:25:57,797 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 80.271 -26863 8797.8 -35661 -35661 -0.00033335 -0.00072385 -0.00041907 2.9297e+05 2024-05-08 04:26:12,378 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.146913 Performance: 64.965 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:26:20,707 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 80.417 -26942 8813.8 -35756 -35756 -0.00026668 -0.00083814 -0.0006667 2.9316e+05 2024-05-08 04:26:36,020 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.146714 Performance: 64.970 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:26:53,768 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 80.993 -26848 8876.9 -35725 -35725 -0.00034288 -0.00048574 -0.00030478 2.9338e+05 2024-05-08 04:27:08,483 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.155015 Performance: 64.960 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:27:34,380 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 79.595 -27217 8723.7 -35940 -35940 -0.0003524 -0.00079528 -0.00071433 2.9354e+05 2024-05-08 04:27:49,686 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.141977 Performance: 64.934 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:27:58,565 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 81.007 -26771 8878.5 -35649 -35649 -0.00044764 -0.00034288 -0.00054765 2.9382e+05 2024-05-08 04:28:13,134 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.144831 Performance: 64.939 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:28:20,813 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 80.393 -27009 8811.2 -35820 -35820 -0.00049527 -0.00051431 0 2.9401e+05 2024-05-08 04:28:36,015 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.141345 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:28:41,989 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 80.368 -27158 8808.4 -35967 -35967 0.00040955 -0.000781 -0.00049527 2.9419e+05 2024-05-08 04:29:00,254 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.144146 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:29:07,097 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 79.407 -27036 8703.1 -35739 -35739 -0.0005286 -0.0007048 -0.00019049 2.9445e+05 2024-05-08 04:29:22,259 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.145538 Performance: 64.958 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:29:31,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 79.652 -26900 8729.9 -35630 -35630 -0.00045717 -8.5719e-05 -0.00030478 2.9469e+05 2024-05-08 04:29:46,609 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.150483 Performance: 64.962 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:29:54,510 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 78.492 -27287 8602.8 -35889 -35889 -0.00072385 -0.000781 -0.00018572 2.9489e+05 2024-05-08 04:30:10,085 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.154114 Performance: 64.968 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:30:18,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 80.095 -27080 8778.5 -35859 -35859 -0.00034288 -0.000881 -0.00059051 2.9506e+05 2024-05-08 04:30:33,894 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.157045 Performance: 64.973 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:30:41,226 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 79.629 -26933 8727.5 -35660 -35660 -0.00024763 -0.00022858 -0.00026668 2.9533e+05 2024-05-08 04:30:57,581 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.153224 Performance: 64.978 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:31:06,894 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 80.142 -26931 8783.7 -35715 -35715 -0.00053336 -0.00029525 -0.00072385 2.9548e+05 2024-05-08 04:31:22,410 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.155635 Performance: 64.981 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 04:31:55,992 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 79.922 -26946 8759.5 -35705 -35705 -0.00043812 -0.00024763 -0.00026668 2.9577e+05 2024-05-08 04:32:10,415 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.140480 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:32:25,120 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 79.415 -27110 8704 -35814 -35814 -0.00026668 -3.8097e-05 -0.00060956 2.9598e+05 2024-05-08 04:32:42,995 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.150659 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:32:53,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 80.357 -26919 8807.3 -35726 -35726 -0.00024763 -0.00064766 -0.00032383 2.9621e+05 2024-05-08 04:33:08,626 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.145292 Performance: 64.935 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:33:13,739 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 79.91 -27087 8758.3 -35845 -35845 -0.00034288 -0.00028573 -0.00076195 2.9636e+05 2024-05-08 04:33:30,730 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.151426 Performance: 64.943 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:33:38,608 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 80.199 -27111 8789.9 -35901 -35901 -0.00032383 -0.00062861 -0.00049527 2.966e+05 2024-05-08 04:33:55,006 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.154644 Performance: 64.947 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 04:34:01,885 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 80.092 -26867 8778.2 -35645 -35645 -0.00032383 -0.00059051 -0.00019049 2.9689e+05 2024-05-08 04:34:20,928 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.150933 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:34:30,258 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 80.263 -27044 8796.9 -35841 -35841 -0.00050479 -0.00055241 -0.00013334 2.9707e+05 2024-05-08 04:34:45,373 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.156001 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:34:53,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 79.098 -26987 8669.3 -35656 -35656 -0.00050479 -0.00064766 -0.00053336 2.9725e+05 2024-05-08 04:35:10,936 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.157353 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:35:21,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 80.571 -27048 8830.7 -35879 -35879 -0.00032383 -0.00026668 -0.00068575 2.9749e+05 2024-05-08 04:35:38,125 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.167715 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 04:35:45,915 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 79.09 -27195 8668.4 -35863 -35863 -6.667e-05 -0.00034288 -0.00019049 2.9771e+05 2024-05-08 04:35:59,353 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.139819 Performance: 64.962 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 04:36:44,039 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 79.54 -27045 8717.7 -35762 -35762 -0.00045717 -5.7146e-05 -0.00026668 2.979e+05 2024-05-08 04:37:00,091 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.139339 Performance: 64.902 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 04:37:08,564 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 80.037 -27125 8772.2 -35897 -35897 -0.00043812 -0.00080005 -0.00072385 2.9813e+05 2024-05-08 04:37:26,957 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.154118 Performance: 64.902 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 04:37:36,967 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 79.638 -26696 8728.5 -35425 -35425 -0.00040002 -0.00053336 -0.00041907 2.9839e+05 2024-05-08 04:37:52,367 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.149094 Performance: 64.904 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 04:38:01,634 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 81.058 -26875 8884.1 -35759 -35759 -0.00041907 -0.00049527 -0.00051431 2.9858e+05 2024-05-08 04:38:17,584 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.148424 Performance: 64.906 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 04:38:40,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 78.711 -27120 8626.8 -35746 -35746 -0.0004286 -0.0007429 -0.00038097 2.9876e+05 2024-05-08 04:38:54,853 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.131845 Performance: 64.888 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 04:39:09,658 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 80.979 -26921 8875.4 -35796 -35796 -0.00022858 -0.00014048 -0.00068575 2.9899e+05 2024-05-08 04:39:25,488 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.138299 Performance: 64.881 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 04:39:39,288 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 79.335 -27049 8695.2 -35744 -35744 -0.00022382 -0.00072385 -0.00025716 2.992e+05 2024-05-08 04:39:53,952 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.145277 Performance: 64.878 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 04:40:02,673 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 80.074 -26855 8776.2 -35631 -35631 0.00032383 -0.00041907 -0.00034288 2.9937e+05 2024-05-08 04:40:18,273 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.152104 Performance: 64.882 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 04:40:27,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 80.313 -26995 8802.4 -35798 -35798 -0.00045717 -8.5719e-05 -0.00028573 2.9958e+05 2024-05-08 04:40:42,220 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.138982 Performance: 64.886 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 04:41:58,004 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 80.308 -27088 8801.8 -35890 -35890 -0.00051431 -0.00060956 -0.00015239 2.9974e+05 2024-05-08 04:42:15,042 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.155451 Performance: 64.772 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 04:42:28,430 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 79.764 -26905 8742.2 -35647 -35647 -0.00015239 -0.00038097 -0.00061432 2.9999e+05 2024-05-08 04:42:45,685 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.196680 Performance: 64.765 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 04:42:55,643 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 81.321 -26766 8912.9 -35679 -35679 -0.00063337 -0.00032383 -7.6195e-05 3.0023e+05 2024-05-08 04:43:11,175 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.152171 Performance: 64.767 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 04:43:33,625 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 78.652 -27206 8620.4 -35826 -35826 -0.00049527 -0.0007429 -0.00064766 3.0045e+05 2024-05-08 04:43:48,569 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.130822 Performance: 64.749 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 04:44:01,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 80.372 -26842 8808.8 -35651 -35651 -0.00040002 -0.00059051 -0.000781 3.0068e+05 2024-05-08 04:44:16,935 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.153999 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 04:44:29,558 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 80.433 -26923 8815.5 -35739 -35739 -0.00032383 -0.00068575 -0.00051431 3.0088e+05 2024-05-08 04:44:43,600 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.153713 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 04:44:51,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 79.12 -27337 8671.7 -36009 -36009 -0.00017144 -0.00034764 -0.00038097 3.0111e+05 2024-05-08 04:45:06,105 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.133581 Performance: 64.753 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 04:45:21,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 81.309 -26969 8911.6 -35881 -35881 -0.00064766 -0.00038097 -0.00037145 3.013e+05 2024-05-08 04:45:36,096 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.145045 Performance: 64.747 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 04:46:13,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 79.669 -27172 8731.8 -35904 -35904 -0.00038097 -0.00010477 0 3.0151e+05 2024-05-08 04:46:27,342 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.149268 Performance: 64.705 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 04:46:46,961 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 79.597 -26999 8723.9 -35722 -35722 -0.00018096 -4.7622e-05 -0.00087624 3.0174e+05 2024-05-08 04:47:02,262 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.150224 Performance: 64.691 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:47:12,244 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 80.699 -26803 8844.7 -35647 -35647 -0.00030478 -0.00040002 -0.00067623 3.0197e+05 2024-05-08 04:47:27,716 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.150024 Performance: 64.693 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:47:35,879 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 80.59 -26804 8832.7 -35636 -35636 -6.667e-05 -0.00040002 -9.5243e-05 3.0217e+05 2024-05-08 04:47:53,265 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.152670 Performance: 64.695 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:48:03,489 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 80.718 -27029 8846.7 -35875 -35875 -0.00038097 -0.00032383 -0.00022858 3.0233e+05 2024-05-08 04:48:18,513 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.143062 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:48:31,873 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 79.158 -27086 8675.8 -35762 -35762 -0.00052384 -0.00068575 -0.00093339 3.0256e+05 2024-05-08 04:48:47,699 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.144178 Performance: 64.693 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:48:55,714 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 79.237 -27066 8684.5 -35751 -35751 -0.00026668 -0.00019049 -0.00046669 3.0275e+05 2024-05-08 04:49:10,357 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.142184 Performance: 64.700 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:49:20,094 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 79.219 -27066 8682.5 -35749 -35749 -0.00032383 -0.00041907 -7.6195e-05 3.0301e+05 2024-05-08 04:49:34,758 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.144965 Performance: 64.704 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:49:43,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 79.005 -27112 8659 -35771 -35771 -0.00032383 -0.00055241 -0.00083814 3.032e+05 2024-05-08 04:49:58,234 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.147554 Performance: 64.710 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 04:50:12,622 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 79.867 -26959 8753.6 -35712 -35712 -0.00060956 -0.00011429 -0.00049527 3.034e+05 2024-05-08 04:50:31,311 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.140376 Performance: 64.699 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:50:54,236 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 80.983 -26942 8875.9 -35818 -35818 -0.00050479 -0.00053336 -0.00038097 3.0362e+05 2024-05-08 04:51:08,870 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.147387 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:51:24,330 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 81.157 -27028 8895 -35923 -35923 -0.00043812 -0.00022858 0 3.0379e+05 2024-05-08 04:51:39,272 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.143753 Performance: 64.674 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:51:48,567 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 79.287 -27052 8690 -35742 -35742 -0.0005286 -0.00060956 -0.00076195 3.0402e+05 2024-05-08 04:52:03,743 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.148048 Performance: 64.678 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:52:14,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 79.3 -27122 8691.4 -35813 -35813 -0.00038097 -0.00011429 -0.00011429 3.0427e+05 2024-05-08 04:52:29,305 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.149990 Performance: 64.680 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:52:36,266 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 80.388 -26969 8810.6 -35780 -35780 -0.00045717 -0.00057146 -0.00019049 3.0448e+05 2024-05-08 04:52:54,129 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.148190 Performance: 64.683 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:53:02,844 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 79.346 -27058 8696.4 -35754 -35754 -0.00038097 -0.00054289 -0.00025716 3.0472e+05 2024-05-08 04:53:17,534 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.143424 Performance: 64.689 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:53:28,527 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 79.74 -27246 8739.6 -35986 -35986 -0.00034288 -0.00053336 -0.00020001 3.0489e+05 2024-05-08 04:53:45,839 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.160912 Performance: 64.686 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:53:54,008 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 78.871 -27044 8644.3 -35688 -35688 -0.00040002 -0.00055241 -0.00043812 3.0515e+05 2024-05-08 04:54:08,928 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.157865 Performance: 64.692 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:54:16,573 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 79.916 -27050 8758.9 -35809 -35809 -0.00041907 -0.00059051 2.8573e-05 3.0531e+05 2024-05-08 04:54:31,106 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.151139 Performance: 64.700 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:54:39,389 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 77.979 -27268 8546.6 -35815 -35815 -0.00020001 -0.00062861 -0.00017144 3.0553e+05 2024-05-08 04:54:53,892 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.145849 Performance: 64.707 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 04:55:17,447 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 80.827 -26833 8858.7 -35692 -35692 -7.6195e-05 -0.00051431 0 3.0579e+05 2024-05-08 04:55:32,306 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.136577 Performance: 64.687 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:55:52,530 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 80.388 -26863 8810.7 -35673 -35673 -0.00041907 -0.00065242 -0.00022858 3.0601e+05 2024-05-08 04:56:06,873 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.148467 Performance: 64.674 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:56:12,266 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 80.302 -27044 8801.2 -35845 -35845 -0.00045717 -0.00064766 -0.00024763 3.0621e+05 2024-05-08 04:56:29,233 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.150836 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:56:43,000 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 80.864 -26903 8862.8 -35766 -35766 0.00015239 -0.00018096 -0.00049527 3.064e+05 2024-05-08 04:56:58,224 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.155133 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:57:11,777 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 80.338 -26976 8805.1 -35781 -35781 -0.00041907 -0.00060956 -0.00064766 3.0662e+05 2024-05-08 04:57:27,848 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.152159 Performance: 64.672 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:57:35,919 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 80.208 -26925 8790.9 -35716 -35716 -0.00022858 -0.00026668 -0.00038097 3.0684e+05 2024-05-08 04:57:51,488 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.148893 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:58:02,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 79.287 -27025 8689.9 -35715 -35715 -0.00030478 -0.00057146 -0.00026668 3.0705e+05 2024-05-08 04:58:18,230 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.152895 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:58:24,812 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 80.426 -27000 8814.8 -35814 -35814 -0.00049527 -0.00068575 -0.00080005 3.0728e+05 2024-05-08 04:58:40,719 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.147435 Performance: 64.684 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 04:58:46,796 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 81.749 -26772 8959.8 -35732 -35732 -0.00043812 -0.00041907 -0.00034764 3.0748e+05 2024-05-08 04:59:04,528 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.159126 Performance: 64.689 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:59:13,257 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 79.413 -26936 8703.8 -35639 -35639 -0.00045717 -0.0006667 -0.00038097 3.0772e+05 2024-05-08 04:59:28,639 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.133618 Performance: 64.694 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 04:59:50,819 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 79.75 -26978 8740.6 -35718 -35718 -0.00040002 -0.00060956 -0.00062384 3.0795e+05 2024-05-08 05:00:09,107 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.139513 Performance: 64.671 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:00:24,509 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 78.78 -27095 8634.4 -35729 -35729 -0.00036669 -0.00061432 -0.00026668 3.0818e+05 2024-05-08 05:00:40,284 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.145754 Performance: 64.663 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:00:47,275 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 79.756 -26869 8741.4 -35611 -35611 -0.00038097 1.9049e-05 -0.00015239 3.0842e+05 2024-05-08 05:01:02,832 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.154128 Performance: 64.670 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:01:11,631 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 80.502 -26781 8823.1 -35604 -35604 -0.00040955 -0.00013334 -0.00038097 3.0864e+05 2024-05-08 05:01:27,796 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.149932 Performance: 64.673 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:01:35,654 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 81.08 -26836 8886.5 -35723 -35723 -0.00054289 -0.00020954 -0.00010953 3.0886e+05 2024-05-08 05:01:51,434 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.155212 Performance: 64.678 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:01:58,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 80.926 -26949 8869.6 -35819 -35819 -0.00030478 -0.00068575 -0.00091434 3.0907e+05 2024-05-08 05:02:13,709 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.146663 Performance: 64.686 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:02:21,419 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 79.21 -27082 8681.5 -35763 -35763 -0.00041907 -0.00059051 -7.6195e-05 3.0927e+05 2024-05-08 05:02:36,504 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.151202 Performance: 64.692 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:02:45,989 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 79.506 -26893 8713.9 -35607 -35607 -0.00038097 -0.00048574 -0.00036193 3.0947e+05 2024-05-08 05:03:01,156 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.150370 Performance: 64.696 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:03:09,164 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 80.091 -26911 8778.1 -35689 -35689 -0.00037145 -0.00016191 -0.00017144 3.0969e+05 2024-05-08 05:03:24,521 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.145057 Performance: 64.701 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:03:33,159 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 79.618 -26960 8726.3 -35687 -35687 -0.00032383 -0.00041907 -0.00043812 3.0991e+05 2024-05-08 05:03:49,017 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.150519 Performance: 64.705 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:04:16,385 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 80.077 -26957 8776.6 -35734 -35734 -0.00050955 -0.00047622 -0.00059051 3.1012e+05 2024-05-08 05:04:30,560 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.140411 Performance: 64.680 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:04:56,671 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 80.185 -26967 8788.4 -35755 -35755 -0.00055241 -0.00061908 -3.8097e-05 3.1035e+05 2024-05-08 05:05:12,194 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.147595 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:05:20,371 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 80.984 -26648 8876 -35524 -35524 -0.00068575 -0.00059051 -0.00062861 3.1061e+05 2024-05-08 05:05:35,709 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.188482 Performance: 64.661 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:05:42,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 80.627 -26756 8836.8 -35593 -35593 -0.00047622 -0.00043812 -0.00030478 3.1085e+05 2024-05-08 05:05:58,095 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.159887 Performance: 64.668 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:06:06,712 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 80.496 -26921 8822.4 -35743 -35743 -0.00050479 -0.00080005 -0.00013334 3.1104e+05 2024-05-08 05:06:21,990 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.156920 Performance: 64.673 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:06:32,349 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 79.94 -27039 8761.5 -35800 -35800 -0.00060956 -0.00013334 -0.00045717 3.1126e+05 2024-05-08 05:06:47,378 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.147589 Performance: 64.675 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:06:57,051 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 79.541 -26983 8717.8 -35701 -35701 -9.7625e-05 -7.6195e-05 -0.00018096 3.1148e+05 2024-05-08 05:07:12,549 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.152384 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:07:19,800 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 80.944 -26717 8871.5 -35588 -35588 -0.00059051 -0.000781 -0.00083814 3.117e+05 2024-05-08 05:07:35,255 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.149861 Performance: 64.684 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:07:43,223 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 79.197 -26937 8680.1 -35617 -35617 -0.00038097 -0.00073337 -0.00041907 3.1189e+05 2024-05-08 05:07:58,280 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.155389 Performance: 64.690 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:08:05,859 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 80.812 -26920 8857.1 -35777 -35777 -0.00049527 -0.00076195 -0.00053336 3.1214e+05 2024-05-08 05:08:21,444 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.159000 Performance: 64.696 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 05:08:45,432 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 78.094 -27275 8559.2 -35834 -35834 -0.00040002 -0.00059051 -0.00062861 3.1231e+05 2024-05-08 05:09:00,908 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.138197 Performance: 64.675 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 05:09:28,260 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 81.637 -26959 8947.6 -35906 -35906 -0.00019049 -0.00068575 -0.00080957 3.1254e+05 2024-05-08 05:09:43,119 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.149848 Performance: 64.649 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 05:09:52,187 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 80.029 -26948 8771.3 -35719 -35719 -0.00022858 -0.00019049 -0.00087624 3.1273e+05 2024-05-08 05:10:07,844 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.151880 Performance: 64.653 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 05:10:18,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 81.186 -26762 8898.1 -35661 -35661 -5.7146e-05 -0.00080957 -0.00038097 3.1296e+05 2024-05-08 05:10:33,071 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.150955 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:10:43,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 79.13 -27070 8672.7 -35742 -35742 -0.00053336 -0.00080005 -0.00062861 3.1323e+05 2024-05-08 05:10:58,364 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.156621 Performance: 64.657 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:11:06,546 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 79.61 -27073 8725.3 -35798 -35798 -0.00065242 -0.0007048 -0.00022858 3.1343e+05 2024-05-08 05:11:21,576 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.152597 Performance: 64.663 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:11:30,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 79.902 -26808 8757.4 -35565 -35565 -0.00064766 -0.00036193 -0.00024763 3.1366e+05 2024-05-08 05:11:44,860 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.159065 Performance: 64.669 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:12:00,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 80.03 -26977 8771.4 -35749 -35749 -0.00040002 -0.00045717 -0.00053336 3.1382e+05 2024-05-08 05:12:14,344 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.157167 Performance: 64.664 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:12:29,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 80.686 -26984 8843.3 -35827 -35827 -0.00050479 -0.00020001 -0.00057146 3.14e+05 2024-05-08 05:12:43,560 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.215661 Performance: 64.660 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:12:54,574 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 80.126 -27073 8781.9 -35855 -35855 -0.00014287 -0.00064289 -0.00034288 3.1417e+05 2024-05-08 05:13:08,816 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.153325 Performance: 64.663 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 05:13:43,325 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 80.696 -26949 8844.3 -35794 -35794 -0.00040002 -0.00052384 -0.00064766 3.144e+05 2024-05-08 05:13:58,500 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.147896 Performance: 64.625 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:14:12,617 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 79.767 -26932 8742.6 -35675 -35675 -0.00049527 -0.00043812 -0.00020001 3.1463e+05 2024-05-08 05:14:29,022 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.164648 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:14:40,468 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 80.258 -26920 8796.4 -35716 -35716 -0.00060956 -0.00049527 -0.00083814 3.1484e+05 2024-05-08 05:14:55,269 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.155701 Performance: 64.620 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:15:06,860 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 79.839 -26992 8750.5 -35742 -35742 -3.8097e-05 -0.00030478 -0.00026668 3.1508e+05 2024-05-08 05:15:24,359 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.146685 Performance: 64.616 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 05:15:38,303 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 80.226 -26966 8792.9 -35759 -35759 -0.00011667 -0.00060956 -0.00081909 3.1529e+05 2024-05-08 05:15:53,388 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.148684 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 05:16:02,097 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 78.875 -27137 8644.9 -35782 -35782 -0.00060956 -0.00053336 -0.00015239 3.1547e+05 2024-05-08 05:16:16,690 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.145438 Performance: 64.618 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 05:16:27,157 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 80.446 -26901 8817 -35718 -35718 -0.00028573 -0.00019049 -0.00054289 3.157e+05 2024-05-08 05:16:42,529 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.152720 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:16:54,070 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 80.22 -26720 8792.2 -35512 -35512 -0.00032383 -0.00053336 -0.00026668 3.1598e+05 2024-05-08 05:17:09,465 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.150343 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:17:20,048 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 79.077 -27274 8666.9 -35941 -35941 -0.00037145 -0.00047622 -1.9049e-05 3.1614e+05 2024-05-08 05:17:34,711 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.137939 Performance: 64.621 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 05:18:00,133 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 80.144 -26912 8783.9 -35696 -35696 -0.00057146 -0.00030478 -0.00080005 3.1638e+05 2024-05-08 05:18:14,810 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.134230 Performance: 64.600 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 05:18:34,594 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 79.788 -26929 8744.9 -35673 -35673 -0.00051431 -0.00020954 -0.00026668 3.1662e+05 2024-05-08 05:18:55,013 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.143112 Performance: 64.578 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:19:05,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 81.288 -26799 8909.2 -35708 -35708 -0.00030478 -0.00032383 -0.00060956 3.1681e+05 2024-05-08 05:19:20,957 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.138506 Performance: 64.579 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:19:31,590 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 79.942 -26812 8761.7 -35573 -35573 -0.00015239 -0.00055241 -0.00023335 3.1704e+05 2024-05-08 05:19:45,395 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.134179 Performance: 64.583 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:19:58,521 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 79.255 -26985 8686.5 -35672 -35672 -0.00045717 -0.00024763 -0.00049527 3.1723e+05 2024-05-08 05:20:13,668 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.149053 Performance: 64.580 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:20:25,925 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 79.758 -27076 8741.5 -35817 -35817 -0.00054289 -0.00032383 -0.00051431 3.1743e+05 2024-05-08 05:20:44,611 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.145057 Performance: 64.573 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:20:55,855 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 80.884 -26843 8865 -35708 -35708 -0.00058099 -0.00020001 -0.00049527 3.1762e+05 2024-05-08 05:21:11,107 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.146808 Performance: 64.574 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:21:20,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 80.593 -26864 8833.1 -35697 -35697 -0.00076195 -0.00037145 -0.0006667 3.1783e+05 2024-05-08 05:21:35,398 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.137722 Performance: 64.578 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:21:46,059 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 80.434 -26879 8815.6 -35694 -35694 -0.00053336 -0.00076195 -0.00038097 3.1803e+05 2024-05-08 05:22:01,635 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.145736 Performance: 64.579 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 05:22:32,292 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 79.663 -27181 8731.1 -35912 -35912 -0.00045717 -0.00067147 -0.00054289 3.182e+05 2024-05-08 05:22:47,655 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.132759 Performance: 64.548 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:23:12,253 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 80.497 -26848 8822.6 -35671 -35671 -0.00038097 -0.00038097 -0.00015239 3.1846e+05 2024-05-08 05:23:27,076 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.155012 Performance: 64.527 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:23:32,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 80.625 -26852 8836.6 -35689 -35689 -0.00022858 -0.00060956 -0.00029525 3.1864e+05 2024-05-08 05:23:49,295 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.153825 Performance: 64.535 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:24:05,650 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 80.046 -26990 8773.1 -35763 -35763 -0.00041907 -0.00057146 -0.00060956 3.1885e+05 2024-05-08 05:24:21,235 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.155162 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:24:30,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 79.362 -26947 8698.2 -35646 -35646 -0.00019049 -0.00072385 -0.00060956 3.1912e+05 2024-05-08 05:24:44,765 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.152916 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:24:55,459 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 80.484 -27028 8821.2 -35849 -35849 -0.00047622 -0.00043812 -0.00022858 3.1931e+05 2024-05-08 05:25:10,656 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.152212 Performance: 64.533 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:25:20,091 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 81.126 -26783 8891.5 -35674 -35674 -0.00047622 -0.00076195 -0.00041907 3.1953e+05 2024-05-08 05:25:34,928 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.152857 Performance: 64.537 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:25:45,408 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 80.008 -26938 8769 -35707 -35707 -0.00062146 -0.00060956 0.00011429 3.1976e+05 2024-05-08 05:25:59,876 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.140097 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:26:08,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 81.088 -26886 8887.4 -35774 -35774 -0.00057146 -0.00017144 -0.00062861 3.1995e+05 2024-05-08 05:26:23,603 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.149555 Performance: 64.545 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:26:31,627 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 79.491 -27115 8712.3 -35827 -35827 -0.00024287 -0.00031907 -0.00019049 3.2016e+05 2024-05-08 05:26:48,390 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.146270 Performance: 64.548 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:27:14,470 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 81.069 -26822 8885.3 -35708 -35708 -7.6195e-05 -0.0004286 -0.00010477 3.2039e+05 2024-05-08 05:27:28,948 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.145018 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:27:50,153 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 79.228 -26938 8683.5 -35621 -35621 -5.7146e-05 -9.5243e-05 -0.00064766 3.2061e+05 2024-05-08 05:28:05,251 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.145932 Performance: 64.511 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:28:14,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 79.5 -27058 8713.3 -35771 -35771 -0.00044288 -0.00050479 -0.00057146 3.208e+05 2024-05-08 05:28:32,059 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.139600 Performance: 64.510 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:28:41,342 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 79.701 -27073 8735.3 -35808 -35808 -0.00038097 -0.00012382 -0.00068575 3.2098e+05 2024-05-08 05:28:57,324 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.132948 Performance: 64.513 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:29:07,603 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 81.114 -27024 8890.2 -35914 -35914 -0.00044764 -0.00038097 -0.00057146 3.2122e+05 2024-05-08 05:29:23,287 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.141749 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:29:31,169 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 80.348 -26798 8806.2 -35604 -35604 -0.00036193 -0.00045717 -0.00062861 3.2145e+05 2024-05-08 05:29:50,083 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.158789 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:29:58,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 80.222 -26896 8792.4 -35688 -35688 -0.00043812 0 -0.000781 3.2167e+05 2024-05-08 05:30:13,606 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.156525 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:30:21,246 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 80.102 -26825 8779.3 -35604 -35604 -0.00025716 -0.00041907 -7.6195e-05 3.2192e+05 2024-05-08 05:30:38,362 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.148306 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:30:48,275 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 79.35 -27042 8696.8 -35739 -35739 -0.00038097 -0.00060956 -0.00022858 3.2212e+05 2024-05-08 05:31:04,759 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.148299 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:31:25,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 81.553 -26721 8938.3 -35659 -35659 -0.00051431 -0.00062861 -0.00031192 3.2234e+05 2024-05-08 05:31:41,097 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.153835 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:32:06,640 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 81.243 -26864 8904.4 -35768 -35768 -0.00024763 -0.00025716 -0.00072385 3.2255e+05 2024-05-08 05:32:20,429 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.145263 Performance: 64.488 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:32:29,771 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 81.19 -26695 8898.6 -35593 -35593 -0.00058099 -0.00085719 -0.0007048 3.2279e+05 2024-05-08 05:32:44,811 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.149532 Performance: 64.492 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:32:55,173 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 80.567 -27108 8830.3 -35938 -35938 -0.00049527 -0.00053336 -0.00053813 3.2297e+05 2024-05-08 05:33:09,867 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.150426 Performance: 64.495 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:33:18,716 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 80.738 -26945 8849 -35794 -35794 -0.00026668 -0.00057146 -0.00011429 3.2315e+05 2024-05-08 05:33:33,828 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.145701 Performance: 64.499 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:33:47,106 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 80.022 -26899 8770.5 -35669 -35669 -0.00041907 -0.00041907 -0.00053336 3.2342e+05 2024-05-08 05:34:01,866 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.154262 Performance: 64.497 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:34:08,616 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 81.397 -26813 8921.2 -35734 -35734 -0.0006048 -0.00010477 -0.00069052 3.2361e+05 2024-05-08 05:34:23,660 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.153067 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:34:37,130 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 81.256 -26927 8905.8 -35833 -35833 -0.00049527 -0.00059051 -0.00080005 3.238e+05 2024-05-08 05:34:51,176 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.149997 Performance: 64.504 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:35:02,305 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 81.083 -26937 8886.8 -35823 -35823 -0.00026668 -0.00080005 -0.00028573 3.2401e+05 2024-05-08 05:35:16,953 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.132140 Performance: 64.506 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:35:24,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 79.653 -27037 8730 -35767 -35767 -0.00051431 -0.00073337 -0.00044764 3.2423e+05 2024-05-08 05:35:38,780 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.150116 Performance: 64.513 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:35:49,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 81.761 -26808 8961.2 -35770 -35770 -0.00038097 -0.0006667 -0.00062861 3.2445e+05 2024-05-08 05:36:04,721 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.148249 Performance: 64.515 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:36:13,851 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 78.534 -27216 8607.5 -35824 -35824 -0.00027621 -0.00057146 -0.00064766 3.2468e+05 2024-05-08 05:36:28,967 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.150309 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:36:39,406 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 81.849 -26673 8970.8 -35644 -35644 -0.00028097 -0.00022858 -0.00033335 3.2492e+05 2024-05-08 05:36:53,912 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.138642 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:37:07,187 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 80.225 -26968 8792.7 -35761 -35761 -0.00060956 -0.00086672 -0.00064766 3.2513e+05 2024-05-08 05:37:21,096 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.141409 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:37:34,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 80.605 -27035 8834.4 -35870 -35870 -0.00034288 -0.00068575 -0.00019049 3.2531e+05 2024-05-08 05:37:49,415 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.151598 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:37:53,738 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 79.775 -26896 8743.4 -35639 -35639 -0.00053336 -0.00028573 -0.00029525 3.2558e+05 2024-05-08 05:38:11,301 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.152806 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:38:34,300 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 81.293 -26878 8909.9 -35788 -35788 -0.00045717 -0.00057146 -0.00022858 3.2579e+05 2024-05-08 05:38:49,062 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.150888 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:39:06,081 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 80.712 -27009 8846.1 -35855 -35855 -0.00049527 -0.00040002 -0.00028573 3.2598e+05 2024-05-08 05:39:27,552 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.135996 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:39:39,820 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 80.875 -26885 8864 -35749 -35749 -0.00040955 -0.00032383 -0.00071909 3.2622e+05 2024-05-08 05:39:54,660 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.145890 Performance: 64.490 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:40:01,985 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 81.024 -26818 8880.4 -35698 -35698 -0.00046669 -0.00077147 -0.00022858 3.2643e+05 2024-05-08 05:40:17,843 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.155930 Performance: 64.496 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:40:25,743 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 80.699 -26935 8844.7 -35780 -35780 -0.00024763 -0.00053336 -0.00019049 3.2667e+05 2024-05-08 05:40:41,535 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.154241 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:40:46,526 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 80.341 -27074 8805.5 -35879 -35879 -0.00024763 -0.00053336 -0.00068575 3.2684e+05 2024-05-08 05:41:03,448 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.156396 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:41:15,409 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 80.215 -26943 8791.7 -35734 -35734 -0.00041907 -0.00034288 -1.9049e-05 3.271e+05 2024-05-08 05:41:31,078 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.148654 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:41:45,231 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 79.879 -26968 8754.9 -35723 -35723 -0.00045717 -0.00018096 -0.00015239 3.2731e+05 2024-05-08 05:42:00,699 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.139966 Performance: 64.503 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:42:10,499 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 78.96 -27153 8654.1 -35807 -35807 -0.00053336 -0.00022858 -0.00072385 3.2753e+05 2024-05-08 05:42:26,744 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.145748 Performance: 64.504 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:42:35,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 80.922 -26769 8869.1 -35639 -35639 -0.00041907 -0.0004286 -0.00045717 3.2777e+05 2024-05-08 05:42:51,148 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.147073 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:43:18,947 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 79.782 -26945 8744.2 -35689 -35689 -0.00015239 -0.00060003 -0.00020954 3.2797e+05 2024-05-08 05:43:33,996 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.140876 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:43:52,762 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 80.656 -26684 8840 -35524 -35524 -0.00025716 -0.00068575 -0.00080005 3.2817e+05 2024-05-08 05:44:07,682 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.143467 Performance: 64.472 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 05:44:14,830 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 79.935 -26943 8761 -35704 -35704 -0.00059051 -0.00034288 -0.00022858 3.2834e+05 2024-05-08 05:44:31,828 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.138986 Performance: 64.476 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 05:44:39,357 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 80.753 -26844 8850.7 -35695 -35695 -0.00072385 -0.00026668 -0.00026668 3.2856e+05 2024-05-08 05:44:54,657 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.153519 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:45:02,539 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 80.701 -26759 8845 -35604 -35604 -0.00063813 -0.00016191 -0.00081909 3.2879e+05 2024-05-08 05:45:17,691 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.152987 Performance: 64.488 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:45:26,383 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 79.753 -26887 8741.1 -35628 -35628 -0.00024287 -0.00084767 -0.00057146 3.29e+05 2024-05-08 05:45:41,864 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.155074 Performance: 64.492 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:45:48,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 79.471 -27050 8710.1 -35760 -35760 -0.00020954 -7.6195e-05 -0.00030478 3.2921e+05 2024-05-08 05:46:04,085 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.154744 Performance: 64.499 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:46:10,507 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 80.567 -26788 8830.2 -35618 -35618 -0.00022858 -0.00087624 -0.00025716 3.2944e+05 2024-05-08 05:46:25,332 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.151202 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:46:34,436 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 81.241 -26658 8904.1 -35563 -35563 -0.00019049 -0.00053336 -8.5719e-05 3.2961e+05 2024-05-08 05:46:49,055 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.154420 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:47:00,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 78.758 -26988 8631.9 -35620 -35620 -0.00024763 -0.00027144 -0.00076195 3.2985e+05 2024-05-08 05:47:15,775 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.176240 Performance: 64.513 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:47:39,465 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 80.07 -26879 8775.7 -35655 -35655 -0.00035716 -0.0007429 -0.00016191 3.3006e+05 2024-05-08 05:47:55,083 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.134213 Performance: 64.493 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:48:19,278 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 80.479 -26901 8820.6 -35722 -35722 -0.00050479 -0.00038097 -2.8573e-05 3.3022e+05 2024-05-08 05:48:34,504 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.154725 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 05:48:40,994 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 80.691 -26827 8843.8 -35671 -35671 -0.00049527 -0.00022858 -0.0006667 3.3045e+05 2024-05-08 05:48:56,011 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.148326 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:49:03,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 80.4 -26775 8812 -35587 -35587 -0.00050479 -0.0006667 -0.00072385 3.3071e+05 2024-05-08 05:49:17,992 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.145096 Performance: 64.489 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:49:26,283 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 79.885 -26927 8755.5 -35683 -35683 -0.00045717 -0.00043812 -0.00043812 3.3091e+05 2024-05-08 05:49:41,784 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.149657 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:49:51,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 78.821 -27202 8638.9 -35841 -35841 -0.00030478 -0.00013334 -0.00060956 3.3113e+05 2024-05-08 05:50:06,518 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.145877 Performance: 64.497 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:50:14,068 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 80.854 -26812 8861.7 -35674 -35674 -0.00032383 -0.00087624 -0.00079052 3.3135e+05 2024-05-08 05:50:29,612 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.144148 Performance: 64.503 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:50:35,531 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 79.804 -26854 8746.6 -35601 -35601 -0.00062861 -0.00051431 -0.00058099 3.3157e+05 2024-05-08 05:50:52,633 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.144625 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:50:59,318 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 80.312 -27083 8802.3 -35885 -35885 -0.00053336 -0.00060003 -0.00011429 3.3177e+05 2024-05-08 05:51:15,119 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.153628 Performance: 64.515 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:51:23,640 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 81.026 -26989 8880.5 -35869 -35869 -0.00043812 -0.00053813 -0.00057146 3.3198e+05 2024-05-08 05:51:38,477 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.155739 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:51:51,501 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 78.573 -27217 8611.7 -35828 -35828 -0.00043812 -0.00057146 -3.8097e-05 3.322e+05 2024-05-08 05:52:07,132 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.141605 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:52:30,268 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 80.204 -27134 8790.5 -35924 -35924 3.8097e-05 -0.0007048 -0.00015239 3.324e+05 2024-05-08 05:52:44,792 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.152008 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:52:59,236 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 80.027 -26886 8771.1 -35657 -35657 -0.00036193 -0.00049527 -0.00018096 3.3261e+05 2024-05-08 05:53:13,687 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.150985 Performance: 64.498 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 05:53:22,884 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 78.506 -27150 8604.4 -35755 -35755 -0.00049527 -0.00080005 -0.00026668 3.3284e+05 2024-05-08 05:53:38,602 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.144067 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:53:46,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 79.572 -27165 8721.2 -35886 -35886 -0.00026668 -0.00055241 -0.00045717 3.3305e+05 2024-05-08 05:54:02,989 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.153520 Performance: 64.504 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:54:08,014 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 81.218 -26803 8901.6 -35705 -35705 -0.00032383 -0.00034288 -0.00061908 3.3327e+05 2024-05-08 05:54:25,536 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.153325 Performance: 64.511 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:54:32,009 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 80.248 -26909 8795.3 -35704 -35704 -0.00020954 -0.00026192 -0.00055241 3.3347e+05 2024-05-08 05:54:47,652 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.143152 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:54:55,600 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 79.981 -26838 8766 -35604 -35604 -0.00043812 -0.00075242 -0.00068575 3.3374e+05 2024-05-08 05:55:10,483 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.132833 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:55:20,274 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 80.983 -26865 8875.9 -35741 -35741 0.00022858 -0.00062861 -0.00081909 3.3389e+05 2024-05-08 05:55:34,939 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.138502 Performance: 64.528 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:55:42,555 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 79.971 -26967 8764.9 -35732 -35732 -0.00052384 -0.00041907 -0.00040002 3.3411e+05 2024-05-08 05:55:58,886 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.143735 Performance: 64.532 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:56:06,425 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 80.411 -26941 8813.1 -35754 -35754 0.00014287 -0.00069052 -0.00060956 3.3433e+05 2024-05-08 05:56:21,755 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.142431 Performance: 64.538 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 05:56:38,325 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 79.96 -27063 8763.7 -35827 -35827 -0.00022858 -0.00036193 -1.9049e-05 3.3457e+05 2024-05-08 05:56:59,764 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.136312 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:57:23,614 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 80.083 -27017 8777.2 -35794 -35794 -0.00020954 -0.00024763 -0.00020001 3.3477e+05 2024-05-08 05:57:38,063 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.159223 Performance: 64.503 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:57:46,902 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 81.016 -26852 8879.4 -35732 -35732 9.5243e-05 -0.00047622 -0.00060956 3.35e+05 2024-05-08 05:58:01,968 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.171738 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:58:10,349 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 80.118 -26838 8781 -35619 -35619 0.00011429 -0.00059051 -0.0007048 3.3522e+05 2024-05-08 05:58:23,565 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.131657 Performance: 64.515 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:58:37,288 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 80.082 -26966 8777.1 -35743 -35743 -0.00043336 -0.00057146 -0.00019049 3.3544e+05 2024-05-08 05:58:52,394 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.147473 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 05:59:00,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 79.78 -27013 8744 -35757 -35757 -0.00053336 -0.00053336 -0.00041907 3.3568e+05 2024-05-08 05:59:16,190 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.145887 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:59:26,090 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 79.881 -27016 8755 -35771 -35771 -0.00030478 -0.00049527 -0.00036193 3.3591e+05 2024-05-08 05:59:41,498 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.152485 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 05:59:47,499 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 80.652 -26785 8839.5 -35625 -35625 -0.00032383 -0.00057146 -0.00068575 3.3615e+05 2024-05-08 06:00:02,377 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.160572 Performance: 64.528 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 06:00:10,567 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 80.274 -26783 8798.1 -35581 -35581 -0.00041907 -0.00068575 -0.00019049 3.364e+05 2024-05-08 06:00:25,288 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.155508 Performance: 64.534 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 06:00:34,511 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 79.074 -27124 8666.6 -35791 -35791 -0.00030478 -0.00024763 -0.00063813 3.3657e+05 2024-05-08 06:00:49,323 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.156816 Performance: 64.538 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 06:01:14,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 80.226 -26903 8792.8 -35696 -35696 -0.00022858 -0.00053336 -7.6195e-05 3.368e+05 2024-05-08 06:01:29,152 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.154479 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 06:01:56,032 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 79.622 -26931 8726.7 -35657 -35657 -0.00039526 -0.00047622 -0.00030478 3.3706e+05 2024-05-08 06:02:12,800 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.159031 Performance: 64.493 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 06:02:47,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 80.679 -26830 8842.5 -35673 -35673 -0.00038097 -0.00062861 -0.00057146 3.3722e+05 2024-05-08 06:03:03,623 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.144406 Performance: 64.456 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:03:11,529 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 79.093 -27000 8668.7 -35668 -35668 -0.00045717 -0.00017144 -0.00011429 3.3745e+05 2024-05-08 06:03:27,505 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.143335 Performance: 64.460 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:03:36,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 80.882 -26775 8864.8 -35640 -35640 -0.00030478 -0.00083814 -0.00050479 3.3771e+05 2024-05-08 06:03:51,431 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.155571 Performance: 64.465 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:03:59,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 79.902 -27078 8757.4 -35836 -35836 -0.00060956 -0.00043812 -0.00083814 3.3785e+05 2024-05-08 06:04:15,772 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.191516 Performance: 64.469 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:04:28,856 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 80.111 -26940 8780.2 -35721 -35721 -0.00059051 -7.6195e-05 -0.00051431 3.3808e+05 2024-05-08 06:04:45,680 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.180343 Performance: 64.464 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:04:57,844 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 78.956 -27090 8653.7 -35744 -35744 -0.00040002 -0.00067623 -0.00072385 3.3825e+05 2024-05-08 06:05:13,845 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.137089 Performance: 64.462 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:05:25,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 80.039 -26924 8772.4 -35697 -35697 -0.00053336 -0.0007429 -0.00082862 3.3851e+05 2024-05-08 06:05:40,847 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.146614 Performance: 64.461 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:06:12,152 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 79.587 -26879 8722.9 -35602 -35602 -0.00020954 -9.5243e-06 -0.00047622 3.3871e+05 2024-05-08 06:06:26,181 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.140081 Performance: 64.433 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:06:42,145 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 79.785 -26998 8744.5 -35742 -35742 -0.00030478 -0.00036193 -0.00030478 3.389e+05 2024-05-08 06:06:56,687 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.137812 Performance: 64.428 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:07:06,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 79.806 -26993 8746.8 -35740 -35740 -0.00045717 -0.00032383 -0.00055241 3.3911e+05 2024-05-08 06:07:22,052 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.141466 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:07:31,746 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 79.171 -27024 8677.2 -35702 -35702 -0.00049527 -0.00060956 -0.00064766 3.3934e+05 2024-05-08 06:07:46,963 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.154188 Performance: 64.433 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:07:56,797 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 80.969 -26969 8874.3 -35843 -35843 -0.00030478 -0.00044764 -0.00034288 3.3954e+05 2024-05-08 06:08:12,282 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.153916 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:08:22,434 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 79.103 -27151 8669.8 -35821 -35821 -0.00049527 -0.00032383 -0.00080481 3.3976e+05 2024-05-08 06:08:37,065 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.472893 Performance: 64.438 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:08:47,894 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 79.824 -26809 8748.8 -35558 -35558 -0.00043812 0.00022858 -0.0003524 3.4e+05 2024-05-08 06:09:01,849 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.152867 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:09:11,457 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 79.725 -26922 8737.9 -35660 -35660 -0.00041907 -0.00060956 -0.00047622 3.4024e+05 2024-05-08 06:09:26,784 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.159183 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:09:33,270 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 79.887 -27056 8755.7 -35811 -35811 -0.0002524 -0.00045717 -0.00049527 3.4043e+05 2024-05-08 06:09:50,773 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.153319 Performance: 64.448 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:09:57,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 78.973 -27135 8655.6 -35790 -35790 -0.00048574 -0.00019049 -0.00063337 3.4065e+05 2024-05-08 06:10:11,574 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.131516 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:10:35,518 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 78.698 -27200 8625.4 -35825 -35825 -0.00026668 -0.00053336 -0.00057146 3.4085e+05 2024-05-08 06:10:49,684 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.140020 Performance: 64.440 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:11:12,735 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 79.931 -26729 8760.5 -35490 -35490 -0.00060956 -0.0006667 -0.0003524 3.4108e+05 2024-05-08 06:11:27,928 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.156147 Performance: 64.423 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:11:38,413 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 78.66 -27013 8621.2 -35635 -35635 -0.00016191 -0.00027621 -0.00020954 3.4128e+05 2024-05-08 06:11:53,496 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.159342 Performance: 64.425 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:12:04,077 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 79.498 -27114 8713.1 -35828 -35828 -0.00043812 -0.00010477 -0.00045717 3.4147e+05 2024-05-08 06:12:18,871 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.154656 Performance: 64.427 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:12:33,739 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 80.188 -27013 8788.7 -35801 -35801 -0.00045717 -0.00057146 -0.00047622 3.4168e+05 2024-05-08 06:12:48,958 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.157378 Performance: 64.422 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:12:56,765 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 79.13 -27164 8672.7 -35837 -35837 -0.00034288 -0.0002524 -0.00080005 3.4188e+05 2024-05-08 06:13:11,628 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.148423 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 06:13:21,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 79.521 -27069 8715.6 -35785 -35785 -0.00038097 -0.00020954 -0.00045717 3.4212e+05 2024-05-08 06:13:36,209 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.144633 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:13:45,790 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 80.162 -27028 8785.9 -35814 -35814 0.00030478 -0.00074766 -0.0006667 3.4231e+05 2024-05-08 06:14:00,804 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.155816 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:14:07,531 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 79.775 -26952 8743.4 -35695 -35695 -0.00012382 -0.00017144 -0.00080005 3.4253e+05 2024-05-08 06:14:21,737 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.156156 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:14:34,020 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 77.909 -27119 8539 -35658 -35658 -0.00032383 -0.00068099 -0.00019049 3.4273e+05 2024-05-08 06:14:47,276 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.135009 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:15:09,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 79.96 -26845 8763.7 -35609 -35609 -0.00064766 -0.00052384 -0.00014287 3.4296e+05 2024-05-08 06:15:24,667 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.149754 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:15:46,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 79.921 -26916 8759.5 -35675 -35675 -0.00016191 -0.00080957 -0.00060956 3.4316e+05 2024-05-08 06:16:01,068 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.156901 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:16:07,034 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 80.537 -26890 8827 -35717 -35717 -9.5243e-05 -0.00022858 -0.00024763 3.4336e+05 2024-05-08 06:16:22,100 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.136819 Performance: 64.425 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:16:30,962 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 78.875 -27023 8644.8 -35668 -35668 7.6195e-05 -0.00030478 -0.00072385 3.4361e+05 2024-05-08 06:16:49,606 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.153280 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:16:57,201 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 81.097 -26922 8888.3 -35811 -35811 -0.00041907 -0.00085719 -0.00076195 3.4377e+05 2024-05-08 06:17:12,465 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.148051 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 06:17:24,209 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 80.545 -26887 8827.8 -35715 -35715 -0.00041907 -0.00037145 -0.00041907 3.4397e+05 2024-05-08 06:17:39,231 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.152956 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:17:45,640 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 79.085 -26983 8667.8 -35651 -35651 -0.00047622 -0.00072385 -9.5243e-05 3.4416e+05 2024-05-08 06:18:02,092 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.147892 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:18:12,100 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 80.185 -26715 8788.3 -35503 -35503 -0.00072385 -0.00041907 -0.00083814 3.4439e+05 2024-05-08 06:18:26,575 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.155412 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:18:36,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 80.036 -26836 8772 -35608 -35608 -0.00040002 -0.00060956 -0.00057146 3.4462e+05 2024-05-08 06:18:52,286 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.162186 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:19:01,931 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 80.641 -27038 8838.3 -35877 -35877 -0.00045717 -0.00017144 -0.00024763 3.4477e+05 2024-05-08 06:19:15,512 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.135782 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:19:41,862 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 80.46 -26906 8818.5 -35724 -35724 -0.00032383 -0.00015239 -0.00013334 3.4501e+05 2024-05-08 06:19:56,768 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.147476 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:20:17,051 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 79.433 -27067 8705.9 -35772 -35772 6.667e-05 -0.00051431 -0.00036193 3.4522e+05 2024-05-08 06:20:35,366 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.145806 Performance: 64.407 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:20:44,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 79.956 -27066 8763.3 -35829 -35829 -0.00028573 -0.00061908 -0.0004286 3.4541e+05 2024-05-08 06:20:59,989 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.151689 Performance: 64.410 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:21:07,544 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 80.652 -26817 8839.6 -35657 -35657 -0.00041907 -0.00011429 -0.00061908 3.4563e+05 2024-05-08 06:21:22,236 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.150952 Performance: 64.417 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:21:42,985 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 79.557 -26978 8719.5 -35698 -35698 -0.00041907 -0.00060956 -0.00068575 3.4582e+05 2024-05-08 06:21:58,535 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.157137 Performance: 64.403 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:22:07,050 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 79.739 -27002 8739.5 -35741 -35741 -0.00050003 -9.5243e-05 -0.00015239 3.4607e+05 2024-05-08 06:22:22,210 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.153417 Performance: 64.408 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:22:30,480 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 80.364 -27122 8807.9 -35930 -35930 -0.00017144 -0.00083814 -0.00053336 3.4624e+05 2024-05-08 06:22:46,609 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.155424 Performance: 64.411 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:22:55,608 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 81.622 -26680 8945.8 -35625 -35625 -0.00036669 -0.000781 -0.00024763 3.4652e+05 2024-05-08 06:23:12,563 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.159399 Performance: 64.413 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:23:25,032 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 79.163 -26876 8676.4 -35552 -35552 -0.00028573 -0.00057146 -0.00033335 3.4668e+05 2024-05-08 06:23:40,758 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.142771 Performance: 64.411 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:24:15,399 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 80.61 -26674 8834.9 -35509 -35509 -0.00057146 -0.00018096 -0.00020954 3.4694e+05 2024-05-08 06:24:30,687 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.146922 Performance: 64.376 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:24:52,028 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 80.848 -26940 8861 -35801 -35801 -0.00040002 -1.9049e-05 -0.00019049 3.4709e+05 2024-05-08 06:25:10,797 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.144776 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:25:19,124 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 80.912 -27102 8868.1 -35970 -35970 -0.0006667 -0.00041907 -0.00079052 3.4726e+05 2024-05-08 06:25:34,257 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.142108 Performance: 64.362 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:25:43,708 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 81.071 -26691 8885.5 -35576 -35576 -0.0006667 -0.00065718 -0.00083814 3.4757e+05 2024-05-08 06:25:58,900 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.156328 Performance: 64.365 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:26:08,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 78.825 -27092 8639.3 -35731 -35731 -0.00041907 -0.00051431 0 3.4774e+05 2024-05-08 06:26:23,512 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.166264 Performance: 64.368 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:26:31,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 80.995 -26975 8877.1 -35852 -35852 -0.00033335 -0.00016191 -0.00076195 3.4797e+05 2024-05-08 06:26:46,620 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.160412 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:26:52,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 80.832 -26898 8859.3 -35757 -35757 -0.00037145 -0.00081909 -0.00060956 3.482e+05 2024-05-08 06:27:07,586 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.157594 Performance: 64.383 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:27:14,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 78.558 -27266 8610.1 -35876 -35876 -0.00027621 -0.00072385 -0.00015239 3.4841e+05 2024-05-08 06:27:28,569 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.139828 Performance: 64.391 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:27:35,672 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 80.638 -26697 8838.1 -35535 -35535 -0.00036193 -0.00030954 -0.00060003 3.4865e+05 2024-05-08 06:27:50,904 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.145713 Performance: 64.398 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:27:56,115 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 80.064 -27020 8775.1 -35795 -35795 -0.00029525 -0.00041907 -0.00053336 3.4885e+05 2024-05-08 06:28:14,128 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.148182 Performance: 64.403 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:28:41,658 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 81.149 -26798 8894 -35692 -35692 -0.00049527 -0.00080005 -0.00091434 3.4907e+05 2024-05-08 06:28:55,459 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.151209 Performance: 64.382 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:29:24,626 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 79.282 -27175 8689.4 -35865 -35865 -0.00033335 -0.00081909 -0.00017144 3.4928e+05 2024-05-08 06:29:39,798 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.168933 Performance: 64.356 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:29:48,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 79.755 -26908 8741.3 -35649 -35649 -0.00024763 -0.00076195 -0.00015239 3.4955e+05 2024-05-08 06:30:02,123 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.146546 Performance: 64.363 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:30:10,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 79.702 -27000 8735.4 -35736 -35736 -0.00051431 -0.00040478 -0.00033335 3.4973e+05 2024-05-08 06:30:24,940 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.149841 Performance: 64.369 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:30:34,868 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 80.125 -26959 8781.8 -35741 -35741 -0.00052384 -0.00060956 -0.00022858 3.4995e+05 2024-05-08 06:30:49,650 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.150540 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:30:59,915 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 81.589 -26816 8942.2 -35758 -35758 -0.00030478 -0.00040002 -0.0003143 3.5021e+05 2024-05-08 06:31:14,907 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.153981 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:31:21,832 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 80.731 -26981 8848.2 -35829 -35829 -0.00047622 -0.00053336 -0.00017144 3.5042e+05 2024-05-08 06:31:36,880 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.156718 Performance: 64.381 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:31:45,011 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 79.691 -27030 8734.3 -35764 -35764 -0.00034288 -0.00046669 -0.00054289 3.5067e+05 2024-05-08 06:31:59,355 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.151980 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:32:06,173 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 80.673 -26651 8841.9 -35493 -35493 -0.00030478 -0.00050479 -0.00026668 3.5092e+05 2024-05-08 06:32:23,588 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.147108 Performance: 64.391 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:32:31,919 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 80.388 -26952 8810.7 -35762 -35762 -0.0007429 -0.00011429 -0.00065718 3.5108e+05 2024-05-08 06:32:47,342 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.142766 Performance: 64.396 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:33:13,689 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 81.172 -26899 8896.5 -35796 -35796 -3.8097e-05 -0.00034288 -0.00013334 3.5127e+05 2024-05-08 06:33:30,932 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.140955 Performance: 64.371 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:33:57,435 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 80.242 -26973 8794.7 -35768 -35768 7.6195e-05 -0.00043812 -0.00024763 3.515e+05 2024-05-08 06:34:13,341 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.151654 Performance: 64.349 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:34:20,878 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 79.282 -26948 8689.4 -35637 -35637 -0.00048574 -0.00049527 -0.00053336 3.517e+05 2024-05-08 06:34:36,135 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.156386 Performance: 64.355 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:34:41,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 79.021 -27193 8660.8 -35854 -35854 -0.00048574 -0.00072385 -0.00043812 3.5189e+05 2024-05-08 06:34:59,681 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.139521 Performance: 64.360 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:35:10,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 80.782 -26822 8853.8 -35676 -35676 -0.00049527 -0.00081433 -0.00015239 3.5213e+05 2024-05-08 06:35:24,839 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.155355 Performance: 64.362 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:35:29,097 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 80.602 -26859 8834.1 -35693 -35693 -0.00051431 -0.00047622 -0.0007429 3.5237e+05 2024-05-08 06:35:46,425 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.169680 Performance: 64.370 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:35:53,427 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 80.295 -26918 8800.4 -35719 -35719 -0.00017144 -0.00059051 -0.00065718 3.5253e+05 2024-05-08 06:36:08,342 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.158287 Performance: 64.377 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:36:14,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 79.545 -26853 8718.2 -35572 -35572 -0.00048574 -0.00060956 -0.00013334 3.5279e+05 2024-05-08 06:36:30,102 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.154875 Performance: 64.384 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:36:39,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 78.546 -27255 8608.8 -35864 -35864 -0.00057146 -0.00061432 -0.00036193 3.5296e+05 2024-05-08 06:36:54,263 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.153774 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:37:01,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 78.733 -27042 8629.2 -35672 -35672 -0.00060956 -0.00057146 -0.00036193 3.5323e+05 2024-05-08 06:37:17,569 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.149796 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:37:48,648 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 79.115 -27141 8671.1 -35812 -35812 -0.00049527 -0.00049527 -0.00053336 3.534e+05 2024-05-08 06:38:03,453 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.155913 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:38:24,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 81.091 -26930 8887.7 -35818 -35818 -0.0003143 -0.00053336 -0.00015239 3.5365e+05 2024-05-08 06:38:39,972 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.153589 Performance: 64.352 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:38:46,902 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 79.267 -26893 8687.8 -35581 -35581 -0.00045717 -0.00083814 -0.00062861 3.5388e+05 2024-05-08 06:39:02,625 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.155612 Performance: 64.358 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 06:39:07,880 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 78.531 -27085 8607.1 -35692 -35692 -0.00051431 -0.00018096 -0.00019049 3.5407e+05 2024-05-08 06:39:23,166 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.155757 Performance: 64.367 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:39:29,438 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 79.503 -27013 8713.6 -35726 -35726 -0.00038097 -0.00034288 -0.00044764 3.5425e+05 2024-05-08 06:39:44,063 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.159158 Performance: 64.375 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 06:39:50,408 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 79.452 -27103 8708 -35811 -35811 -0.00026668 -0.00048574 -0.0003143 3.5448e+05 2024-05-08 06:40:05,406 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.140193 Performance: 64.383 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:40:10,782 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 80.292 -27118 8800.1 -35918 -35918 -0.00051431 -0.00072385 -0.00084767 3.5467e+05 2024-05-08 06:40:26,531 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.154503 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:40:32,452 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 80.315 -26741 8802.6 -35544 -35544 -0.00062861 -0.00040478 -0.00041907 3.5491e+05 2024-05-08 06:40:48,188 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.158937 Performance: 64.399 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:40:58,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 79.235 -26940 8684.2 -35624 -35624 -0.00041907 -4.286e-05 -0.00020954 3.5515e+05 2024-05-08 06:41:14,338 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.162635 Performance: 64.400 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:41:21,649 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 80.245 -26971 8794.9 -35766 -35766 0.00011429 -0.0003905 -0.00049527 3.5535e+05 2024-05-08 06:41:36,930 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.156345 Performance: 64.406 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:41:42,480 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 80.037 -26961 8772.2 -35734 -35734 -0.00060956 -0.00047622 -0.00062861 3.5557e+05 2024-05-08 06:41:57,888 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.160332 Performance: 64.415 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:42:17,114 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 81.761 -26745 8961.1 -35706 -35706 -0.00047622 -5.7146e-05 -0.00060956 3.5576e+05 2024-05-08 06:42:33,327 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.160813 Performance: 64.402 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:42:56,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 79.93 -27015 8760.4 -35776 -35776 -0.00051431 -0.0007048 -0.00040002 3.5599e+05 2024-05-08 06:43:12,793 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.151391 Performance: 64.384 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:43:20,605 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 80.867 -26931 8863.1 -35794 -35794 -0.00041907 -5.7146e-05 -0.00042383 3.5618e+05 2024-05-08 06:43:36,017 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.147898 Performance: 64.389 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 06:43:42,428 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 79.93 -26944 8760.4 -35704 -35704 -1.9049e-05 -0.00080005 -0.00026668 3.5646e+05 2024-05-08 06:43:58,322 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.167185 Performance: 64.396 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:44:04,016 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 80.858 -26873 8862.1 -35735 -35735 -0.00060956 -0.00062861 -0.00036193 3.5664e+05 2024-05-08 06:44:18,775 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.160660 Performance: 64.405 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:44:27,335 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 79.917 -27163 8759 -35922 -35922 -0.00053336 -0.00052384 -0.00079052 3.5686e+05 2024-05-08 06:44:42,046 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.159746 Performance: 64.410 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:44:48,299 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 80.171 -27030 8786.8 -35817 -35817 -0.00054765 -0.00057146 -0.00026668 3.5713e+05 2024-05-08 06:45:03,204 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.154853 Performance: 64.418 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:45:10,503 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 79.412 -27077 8703.6 -35780 -35780 -0.00033335 -0.00068575 -0.00032383 3.5733e+05 2024-05-08 06:45:25,651 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.172046 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:45:31,400 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 80.175 -26901 8787.3 -35688 -35688 -0.00036193 -0.0004286 -0.00011429 3.5755e+05 2024-05-08 06:45:47,208 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.156551 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:45:53,501 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 80.16 -27213 8785.6 -35998 -35998 -4.7622e-05 -9.5243e-05 -0.00045717 3.577e+05 2024-05-08 06:46:09,010 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.152178 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:46:16,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 81.217 -26849 8901.5 -35751 -35751 -0.00038097 -0.00070004 -0.0003524 3.5791e+05 2024-05-08 06:46:32,419 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.156510 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:46:55,895 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 78.732 -27124 8629.2 -35753 -35753 -0.00045717 -0.00019049 -0.00041907 3.581e+05 2024-05-08 06:47:11,987 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.151515 Performance: 64.426 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:47:34,215 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 79.451 -27095 8708 -35803 -35803 -0.00045717 -0.00028573 -0.00091434 3.583e+05 2024-05-08 06:47:50,185 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.159409 Performance: 64.410 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 06:47:57,001 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 80.159 -26886 8785.5 -35671 -35671 -0.00016191 -0.00022858 -7.6195e-05 3.585e+05 2024-05-08 06:48:12,692 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.149381 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:48:21,739 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 80.115 -26998 8780.7 -35779 -35779 -0.00046669 8.0957e-05 -0.00068575 3.5871e+05 2024-05-08 06:48:37,613 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.157488 Performance: 64.418 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:48:46,073 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 80.079 -26799 8776.8 -35576 -35576 -0.00045717 -0.00034288 -0.00018572 3.5897e+05 2024-05-08 06:49:02,627 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.159235 Performance: 64.421 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:49:11,033 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 79.86 -26973 8752.7 -35726 -35726 -0.00043812 -0.00019049 -0.00068575 3.5916e+05 2024-05-08 06:49:27,124 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.153937 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:49:34,797 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 80.034 -27106 8771.8 -35878 -35878 -0.00053336 -0.00020954 -2.8573e-05 3.5933e+05 2024-05-08 06:49:50,959 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.138847 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 06:49:56,397 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 80.545 -27013 8827.9 -35841 -35841 -0.00010477 -0.00083814 -0.00028573 3.5951e+05 2024-05-08 06:50:12,748 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.147665 Performance: 64.436 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:50:19,531 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 79.797 -26823 8745.8 -35569 -35569 -0.00034288 -0.00067623 -0.00085719 3.5977e+05 2024-05-08 06:50:35,686 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.179998 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:50:40,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 80.472 -26970 8819.8 -35789 -35789 -0.00083814 -0.00023811 -0.00051431 3.599e+05 2024-05-08 06:50:57,765 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.160725 Performance: 64.448 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:51:17,487 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 80.204 -27110 8790.5 -35901 -35901 -0.00044764 -0.0007048 -0.00049527 3.6009e+05 2024-05-08 06:51:35,825 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.159501 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:51:59,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 79.85 -26995 8751.7 -35747 -35747 -0.00047622 -0.00058099 -0.00017144 3.6032e+05 2024-05-08 06:52:15,140 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.154967 Performance: 64.414 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:52:21,820 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 79.645 -26914 8729.2 -35644 -35644 -0.00049527 -0.00028573 -0.00053336 3.6052e+05 2024-05-08 06:52:36,877 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.161907 Performance: 64.421 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:52:46,063 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 79 -27012 8658.5 -35671 -35671 -0.00047622 -0.000781 -0.00041907 3.6072e+05 2024-05-08 06:53:01,263 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.165960 Performance: 64.425 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 06:53:09,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 81.674 -26750 8951.6 -35701 -35701 -0.00057146 -0.00024763 -0.00081909 3.6091e+05 2024-05-08 06:53:25,401 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.169243 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 06:53:37,092 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 79.182 -26988 8678.4 -35667 -35667 -0.00045717 -0.00064766 -0.00057146 3.6114e+05 2024-05-08 06:53:50,846 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.142062 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:53:58,496 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 79.31 -26907 8692.5 -35600 -35600 -0.00022858 -0.00060956 -0.00011429 3.6135e+05 2024-05-08 06:54:14,322 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.152252 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:54:21,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 79.64 -26960 8728.6 -35688 -35688 -0.00011429 -9.5243e-05 -0.00036193 3.6158e+05 2024-05-08 06:54:37,741 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.156869 Performance: 64.440 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:54:43,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 80.619 -26861 8835.9 -35697 -35697 -0.00030478 -0.00011429 -0.00022858 3.6179e+05 2024-05-08 06:55:00,583 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.160805 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:55:06,332 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 79.983 -27029 8766.3 -35795 -35795 -0.00049527 -0.00059051 -0.00017144 3.6198e+05 2024-05-08 06:55:22,238 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.165910 Performance: 64.453 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:55:28,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 79.792 -27089 8745.3 -35834 -35834 -0.00048574 -0.00049527 -7.6195e-05 3.6224e+05 2024-05-08 06:55:43,405 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.157587 Performance: 64.461 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:56:02,061 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 80.004 -26854 8768.5 -35622 -35622 -0.00015239 -0.00018096 -0.00015239 3.6252e+05 2024-05-08 06:56:17,479 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.150481 Performance: 64.451 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:56:37,881 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 79.955 -27026 8763.1 -35789 -35789 -0.00038097 -0.00084767 -0.00057146 3.6274e+05 2024-05-08 06:56:52,518 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.156503 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 06:56:59,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 79.086 -27180 8667.9 -35848 -35848 -0.0004286 -0.00062861 -0.00022858 3.6291e+05 2024-05-08 06:57:14,687 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.152159 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:57:20,957 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 79.768 -27153 8742.7 -35896 -35896 -0.00041907 -0.00057146 -0.00057146 3.6313e+05 2024-05-08 06:57:36,783 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.157427 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:57:42,014 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 80.161 -26905 8785.7 -35690 -35690 -0.00030478 -0.00011429 -0.00049527 3.6336e+05 2024-05-08 06:57:59,806 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.154019 Performance: 64.458 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 06:58:06,272 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 80.735 -27133 8848.7 -35981 -35981 -0.00031907 -0.00049527 -0.00032383 3.6352e+05 2024-05-08 06:58:21,949 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.156381 Performance: 64.464 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:58:31,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 79.143 -27135 8674.2 -35809 -35809 -0.00017144 -0.00020954 -0.00013334 3.638e+05 2024-05-08 06:58:46,531 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.152136 Performance: 64.468 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:58:56,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 79.969 -26851 8764.8 -35616 -35616 -0.00043812 -0.00038097 -0.00015239 3.6403e+05 2024-05-08 06:59:11,400 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.140203 Performance: 64.470 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 06:59:25,463 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 79.998 -27131 8767.8 -35899 -35899 -0.00038097 -0.0007048 -5.7146e-05 3.6423e+05 2024-05-08 06:59:39,521 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.148288 Performance: 64.468 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:00:08,015 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 79.341 -27224 8695.9 -35919 -35919 -0.00026668 -0.00024763 -0.00026668 3.6444e+05 2024-05-08 07:00:26,573 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.163179 Performance: 64.440 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:00:56,595 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 80.152 -27107 8784.8 -35892 -35892 -0.00057146 -0.00072385 -0.00049527 3.6465e+05 2024-05-08 07:01:11,764 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.152727 Performance: 64.414 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:01:24,155 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 78.872 -27200 8644.5 -35844 -35844 -0.00032383 -0.00038097 -0.000781 3.6486e+05 2024-05-08 07:01:39,311 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.142751 Performance: 64.413 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:01:47,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 80.168 -26988 8786.6 -35774 -35774 -0.00043812 -0.00019049 -0.00093339 3.6508e+05 2024-05-08 07:02:02,326 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.144639 Performance: 64.418 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:02:12,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 81.366 -26990 8917.8 -35908 -35908 -0.00054289 -0.00010001 -0.00031668 3.6527e+05 2024-05-08 07:02:27,928 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.135191 Performance: 64.420 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:02:36,563 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 79.666 -27144 8731.5 -35876 -35876 -0.00047622 -0.00065718 -0.0007048 3.6552e+05 2024-05-08 07:02:52,014 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.137821 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:02:57,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 79.237 -27089 8684.4 -35774 -35774 -0.00064766 -0.00060956 -7.6195e-05 3.6574e+05 2024-05-08 07:03:15,250 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.146136 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 07:03:24,530 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 79.615 -26912 8725.9 -35638 -35638 -0.00041907 -0.00053336 -0.00076195 3.6594e+05 2024-05-08 07:03:40,005 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.151326 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:03:50,449 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 80.286 -26971 8799.4 -35770 -35770 -0.00034288 -2.8573e-05 -0.00057146 3.6616e+05 2024-05-08 07:04:05,545 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.150577 Performance: 64.434 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:04:17,414 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 79.053 -27078 8664.4 -35742 -35742 -0.00026668 -0.000781 -0.00057146 3.6634e+05 2024-05-08 07:04:32,954 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.159234 Performance: 64.433 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:04:46,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 79.895 -27116 8756.6 -35873 -35873 -0.00050479 -0.0007048 -0.00052384 3.6653e+05 2024-05-08 07:05:02,059 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.171410 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:05:21,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 79.287 -27211 8689.9 -35901 -35901 -0.00020954 -0.00065242 -0.00083814 3.667e+05 2024-05-08 07:05:40,090 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.154749 Performance: 64.414 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:05:50,149 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 79.77 -26977 8742.9 -35720 -35720 0.00022858 -0.00013334 -0.00053336 3.6698e+05 2024-05-08 07:06:06,734 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.148992 Performance: 64.414 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:06:13,282 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 80.723 -26780 8847.3 -35627 -35627 -0.00051431 -0.0007048 -0.00017144 3.6718e+05 2024-05-08 07:06:29,299 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.162705 Performance: 64.420 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:06:34,267 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 80.383 -26928 8810.1 -35738 -35738 -0.00024763 -0.00064766 -0.00028335 3.6739e+05 2024-05-08 07:06:52,270 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.165240 Performance: 64.426 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:06:58,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 78.839 -27062 8640.9 -35702 -35702 -0.00030478 -0.00068575 -0.00065242 3.6759e+05 2024-05-08 07:07:14,220 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.167108 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:07:20,130 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 78.984 -27018 8656.8 -35675 -35675 -0.0003524 -0.00033335 -0.00040002 3.6783e+05 2024-05-08 07:07:35,685 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.195070 Performance: 64.440 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:07:40,997 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 80.048 -26915 8773.3 -35688 -35688 -0.00043812 -0.00093339 -0.00019049 3.6801e+05 2024-05-08 07:07:58,124 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.166495 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:08:03,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 79.753 -27042 8741.1 -35783 -35783 -0.00037145 -0.00045717 -0.00064766 3.6822e+05 2024-05-08 07:08:19,403 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.160731 Performance: 64.454 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:08:24,698 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 79.292 -27179 8690.5 -35870 -35870 -0.00024763 -2.8573e-05 -0.00082862 3.6841e+05 2024-05-08 07:08:40,565 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.157234 Performance: 64.462 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:08:47,445 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 79.123 -27071 8672 -35743 -35743 -3.8097e-05 -0.00043812 -0.00049527 3.6864e+05 2024-05-08 07:09:02,408 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.156120 Performance: 64.468 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:09:09,037 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 79.867 -26833 8753.6 -35587 -35587 -0.00047622 -8.5719e-05 -0.00059051 3.6889e+05 2024-05-08 07:09:24,430 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.163339 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:09:29,630 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 79.391 -27119 8701.4 -35820 -35820 -0.00030478 -0.0007429 -0.00019049 3.6905e+05 2024-05-08 07:09:44,665 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.156659 Performance: 64.484 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:09:51,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 80.845 -26901 8860.8 -35762 -35762 -0.00049527 -0.00011429 -0.00072385 3.6927e+05 2024-05-08 07:10:06,621 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.151799 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:10:18,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 80.613 -27032 8835.3 -35867 -35867 -9.5243e-05 -0.00012382 -0.00064766 3.6949e+05 2024-05-08 07:10:34,462 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.158351 Performance: 64.489 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:10:41,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 80.053 -26699 8773.9 -35473 -35473 -0.00017144 -0.00055241 -9.5243e-05 3.6973e+05 2024-05-08 07:10:57,043 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.152408 Performance: 64.495 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:11:04,195 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 80.112 -26937 8780.4 -35717 -35717 -0.00053336 -0.00058099 -0.00068575 3.6991e+05 2024-05-08 07:11:19,713 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.150020 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:11:42,613 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 79.482 -26893 8711.3 -35605 -35605 -0.0007429 9.5243e-06 -0.00051431 3.7014e+05 2024-05-08 07:11:57,995 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.158764 Performance: 64.485 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:12:22,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 80.521 -26841 8825.2 -35666 -35666 -0.00030478 -0.0007429 -0.00022858 3.7033e+05 2024-05-08 07:12:37,815 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.149918 Performance: 64.467 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:12:43,562 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 79.887 -27131 8755.7 -35887 -35887 -3.8097e-05 -0.00062861 -0.00043812 3.7051e+05 2024-05-08 07:12:59,161 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.151636 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:13:04,872 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 79.454 -26959 8708.3 -35668 -35668 -0.00037145 -0.00080005 -0.00034288 3.7076e+05 2024-05-08 07:13:20,865 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.161756 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:13:27,327 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 78.556 -27187 8609.8 -35797 -35797 -0.00045717 -0.00011429 -0.00068575 3.7096e+05 2024-05-08 07:13:44,301 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.164378 Performance: 64.486 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:13:53,365 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 79.648 -26999 8729.6 -35729 -35729 -0.00030478 -0.00059051 -0.00054289 3.7117e+05 2024-05-08 07:14:08,685 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.160538 Performance: 64.490 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:14:17,336 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 80.436 -26883 8815.9 -35699 -35699 -0.00026668 -0.00064766 -0.00040002 3.7141e+05 2024-05-08 07:14:33,022 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.154523 Performance: 64.493 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:14:38,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 80.038 -26828 8772.3 -35600 -35600 -0.00041907 -0.00034288 -0.0003143 3.7162e+05 2024-05-08 07:14:54,409 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.170117 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:14:59,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 80.845 -26820 8860.7 -35681 -35681 -0.00026668 -0.00015715 -9.5243e-05 3.7187e+05 2024-05-08 07:15:16,579 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.175852 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:15:27,664 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 79.604 -27023 8724.7 -35748 -35748 -0.00053336 -5.7146e-05 -0.00019049 3.7208e+05 2024-05-08 07:15:41,667 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.151943 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:16:02,352 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 79.707 -27113 8736 -35849 -35849 -0.0003524 -0.00015239 -0.00076195 3.723e+05 2024-05-08 07:16:25,028 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.142849 Performance: 64.486 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:16:47,312 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 78.858 -27013 8642.9 -35656 -35656 -0.00060956 0.00011429 -0.0007048 3.7253e+05 2024-05-08 07:17:06,419 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.159473 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:17:13,577 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 81.265 -26830 8906.7 -35737 -35737 -0.00060956 -0.00015239 -0.00053336 3.7278e+05 2024-05-08 07:17:33,280 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.151771 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:17:42,459 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 80.276 -26899 8798.3 -35698 -35698 -0.00060003 -0.00043812 -0.00036193 3.7296e+05 2024-05-08 07:17:58,154 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.163430 Performance: 64.469 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:18:11,631 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 78.627 -27156 8617.6 -35774 -35774 -0.00060956 -0.00076195 -0.00060956 3.7315e+05 2024-05-08 07:18:27,449 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.151110 Performance: 64.465 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:18:40,942 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 79.155 -27085 8675.5 -35761 -35761 -0.00028573 -0.00023811 -0.00067623 3.734e+05 2024-05-08 07:18:57,096 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.159569 Performance: 64.462 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:19:18,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 79.794 -26878 8745.5 -35623 -35623 -0.00064766 -0.00041907 -0.00036193 3.7362e+05 2024-05-08 07:19:33,601 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.156407 Performance: 64.448 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:19:40,641 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 79.938 -26739 8761.3 -35500 -35500 -0.00045717 -0.00015239 -0.00079052 3.7387e+05 2024-05-08 07:19:55,887 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.154978 Performance: 64.454 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:20:08,432 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 78.65 -27149 8620.1 -35769 -35769 -9.5243e-05 -0.00068575 -0.00083814 3.7404e+05 2024-05-08 07:20:24,432 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.156504 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:20:49,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 80.786 -26769 8854.3 -35623 -35623 -0.00051431 -0.00044764 -0.00051431 3.7427e+05 2024-05-08 07:21:08,113 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.157494 Performance: 64.429 ns/day 0.373 hours/ns 3.729 steps/s 2024-05-08 07:21:39,191 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 80.043 -27056 8772.8 -35829 -35829 -0.00064766 -0.00016668 -0.00063813 3.7445e+05 2024-05-08 07:21:55,446 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.159111 Performance: 64.401 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 07:22:02,072 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 80.169 -26961 8786.7 -35748 -35748 -0.00034764 -2.8573e-05 -0.00060956 3.7463e+05 2024-05-08 07:22:18,026 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.158281 Performance: 64.407 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 07:22:25,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 80.043 -27089 8772.8 -35862 -35862 -0.00020954 -1.9049e-05 -0.00076195 3.7484e+05 2024-05-08 07:22:42,014 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.156898 Performance: 64.411 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 07:22:50,804 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 79.921 -27107 8759.5 -35867 -35867 -0.00041907 -0.00077147 -0.00062861 3.7502e+05 2024-05-08 07:23:06,711 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.158617 Performance: 64.413 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:23:14,032 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 80.064 -26973 8775.1 -35748 -35748 -0.00046669 -0.00076195 -0.00062861 3.7524e+05 2024-05-08 07:23:29,331 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.158342 Performance: 64.419 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:23:35,446 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 80.206 -26941 8790.7 -35732 -35732 0.0003143 -0.00028573 -0.00052384 3.7548e+05 2024-05-08 07:23:50,678 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.146731 Performance: 64.427 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:23:55,832 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 78.947 -26994 8652.6 -35647 -35647 -0.00019049 -0.00057146 -0.00081909 3.7567e+05 2024-05-08 07:24:12,125 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.160506 Performance: 64.434 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:24:17,764 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 81.339 -26884 8914.8 -35799 -35799 -0.00030478 -0.00057146 -0.00060956 3.7585e+05 2024-05-08 07:24:33,179 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.172653 Performance: 64.442 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:24:36,415 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 79.346 -27104 8696.4 -35800 -35800 -0.00038097 -0.00038097 -0.00047622 3.7609e+05 2024-05-08 07:24:54,335 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.157962 Performance: 64.450 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:25:00,766 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 79.546 -27117 8718.3 -35835 -35835 -0.00043812 -0.00049527 -0.00057146 3.7631e+05 2024-05-08 07:25:15,761 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.181476 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:25:40,847 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 78.963 -27027 8654.4 -35681 -35681 -0.00026668 -0.00072385 -1.9049e-05 3.7655e+05 2024-05-08 07:25:55,577 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.153305 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:26:14,457 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 79.332 -27065 8694.9 -35760 -35760 -0.00024763 -0.0007429 -0.00087624 3.7677e+05 2024-05-08 07:26:30,305 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.154543 Performance: 64.428 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 07:26:35,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 80.074 -26975 8776.2 -35751 -35751 -0.00017144 -0.00033335 -0.00069528 3.7698e+05 2024-05-08 07:26:53,159 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.163106 Performance: 64.434 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:26:59,457 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 79.651 -27012 8729.8 -35741 -35741 -0.00052384 -0.00038097 -0.00085719 3.7721e+05 2024-05-08 07:27:14,811 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.155528 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:27:19,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 80.186 -26876 8788.5 -35665 -35665 -0.00045717 -0.00026668 -0.00076195 3.774e+05 2024-05-08 07:27:37,237 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.151387 Performance: 64.447 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:27:43,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 81.354 -26812 8916.5 -35729 -35729 -0.00041907 -4.7622e-05 -0.00085719 3.7763e+05 2024-05-08 07:27:59,081 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.154924 Performance: 64.454 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:28:06,252 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 80.406 -26971 8812.6 -35783 -35783 -0.00060956 -0.00033335 -0.00052384 3.7783e+05 2024-05-08 07:28:21,533 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.156052 Performance: 64.460 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:28:30,297 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 79.94 -26979 8761.6 -35741 -35741 -0.00049527 -0.00059051 -0.00053336 3.7805e+05 2024-05-08 07:28:45,550 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.155214 Performance: 64.463 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:28:54,120 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 79.638 -27157 8728.4 -35885 -35885 -0.00022858 -0.00034288 -0.00055241 3.7824e+05 2024-05-08 07:29:10,387 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.158553 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:29:16,487 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 79.132 -26974 8673 -35647 -35647 -0.00038574 -0.00015239 -0.00016191 3.785e+05 2024-05-08 07:29:32,081 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.163039 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:29:38,774 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 80.414 -27115 8813.5 -35928 -35928 -0.00053336 -0.00064766 -0.00070956 3.7868e+05 2024-05-08 07:29:54,373 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.153142 Performance: 64.479 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:30:00,701 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 78.867 -26868 8643.9 -35512 -35512 -0.00043812 -0.00068575 -0.00024763 3.7895e+05 2024-05-08 07:30:17,923 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.151370 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:30:26,384 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 80.71 -26914 8845.9 -35760 -35760 -0.00030478 -0.00064766 -0.00045717 3.7912e+05 2024-05-08 07:30:41,978 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.157178 Performance: 64.487 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:30:46,678 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 80.176 -26999 8787.4 -35786 -35786 -0.00045717 -0.00013334 -0.00035716 3.7931e+05 2024-05-08 07:31:03,965 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.144506 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:31:17,695 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 81.795 -26751 8964.9 -35716 -35716 -0.00049527 -0.00019049 -0.00053336 3.7954e+05 2024-05-08 07:31:32,225 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.153430 Performance: 64.492 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:31:45,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 80.277 -26862 8798.5 -35661 -35661 -0.00015239 -0.00060956 -0.00080005 3.7978e+05 2024-05-08 07:32:06,363 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.139865 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:32:24,427 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 79.394 -26918 8701.7 -35620 -35620 -0.00044764 -0.00026668 -0.00076195 3.7999e+05 2024-05-08 07:32:38,835 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.149167 Performance: 64.474 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:32:46,077 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 80.034 -26923 8771.8 -35695 -35695 -0.00040002 -0.00029525 -0.00045717 3.8018e+05 2024-05-08 07:33:01,220 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.139001 Performance: 64.480 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:33:19,545 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 80.237 -26876 8794.1 -35670 -35670 -0.00010477 -0.00060956 -0.00060956 3.8041e+05 2024-05-08 07:33:32,984 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.132909 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:33:39,924 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 81.199 -27001 8899.5 -35900 -35900 -0.00047622 -0.00034288 -0.00068575 3.8063e+05 2024-05-08 07:33:55,670 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.179664 Performance: 64.479 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:34:05,042 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 79.785 -27043 8744.5 -35788 -35788 -0.00029525 -0.00045717 -0.00043812 3.8083e+05 2024-05-08 07:34:20,888 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.156105 Performance: 64.481 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:34:28,844 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 80.054 -26969 8774 -35743 -35743 -0.00026668 -0.0004286 -0.00061908 3.8108e+05 2024-05-08 07:34:44,768 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.156971 Performance: 64.485 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:34:59,394 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 79.608 -27003 8725.1 -35729 -35729 -0.00036193 -0.00034288 -0.00057146 3.8129e+05 2024-05-08 07:35:18,189 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.153699 Performance: 64.476 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:35:26,301 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 79.859 -26898 8752.7 -35650 -35650 -0.00030478 -0.00040955 -0.00057146 3.815e+05 2024-05-08 07:35:42,390 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.156719 Performance: 64.480 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:35:49,288 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 80.412 -26801 8813.3 -35614 -35614 -0.00033335 -0.0002524 -0.00015239 3.8173e+05 2024-05-08 07:36:07,369 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.157931 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:36:42,736 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 80.787 -26889 8854.4 -35744 -35744 -0.00034288 -0.00030478 -0.00016191 3.819e+05 2024-05-08 07:36:58,054 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.147655 Performance: 64.450 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:37:17,097 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 79.67 -27166 8731.9 -35898 -35898 -0.00023335 -0.00045717 -0.00062861 3.8207e+05 2024-05-08 07:37:32,100 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.170787 Performance: 64.440 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:37:42,837 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 79.045 -27184 8663.4 -35847 -35847 0.00011429 -0.00043812 -0.00041907 3.8227e+05 2024-05-08 07:37:58,214 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.164547 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:38:06,067 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 79.069 -27103 8666 -35769 -35769 -0.00041907 -7.6195e-05 -0.00045717 3.8251e+05 2024-05-08 07:38:21,952 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.154974 Performance: 64.445 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 07:38:27,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 80.692 -26898 8844 -35742 -35742 0.00022858 -0.00026668 -0.0007048 3.8272e+05 2024-05-08 07:38:43,244 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.159213 Performance: 64.453 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:38:50,846 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 80.46 -27041 8818.5 -35859 -35859 -0.00057146 -0.0007429 -0.0007429 3.8293e+05 2024-05-08 07:39:06,313 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.160809 Performance: 64.458 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 07:39:10,078 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 79.829 -27106 8749.4 -35855 -35855 -0.00043812 -0.00020001 -0.00072385 3.8312e+05 2024-05-08 07:39:27,794 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.160508 Performance: 64.465 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:39:35,712 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 80.086 -27084 8777.5 -35861 -35861 -0.00032383 -0.00041907 -0.00067623 3.8333e+05 2024-05-08 07:39:51,478 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.152638 Performance: 64.469 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:40:00,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 80.589 -26984 8832.7 -35816 -35816 -0.00022858 -0.00053336 -0.00045717 3.8357e+05 2024-05-08 07:40:16,618 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.153948 Performance: 64.471 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:40:22,341 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 78.468 -27160 8600.1 -35760 -35760 -0.00038097 -0.00022858 -7.6195e-05 3.8375e+05 2024-05-08 07:40:38,209 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.159793 Performance: 64.478 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:40:44,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 80.032 -26946 8771.6 -35718 -35718 -0.00068575 -0.00055241 -0.00051431 3.8399e+05 2024-05-08 07:40:59,795 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.154798 Performance: 64.485 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:41:15,933 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 79.494 -26951 8712.7 -35664 -35664 -0.00047622 -0.00068575 -9.5243e-05 3.842e+05 2024-05-08 07:41:30,345 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.150822 Performance: 64.480 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:41:49,420 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 80.529 -26924 8826 -35750 -35750 -0.00045717 -0.0006048 -0.00020954 3.8444e+05 2024-05-08 07:42:05,050 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.153624 Performance: 64.470 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:42:11,448 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 79.928 -27008 8760.3 -35768 -35768 -0.00027144 -0.00040002 -2.8573e-05 3.8465e+05 2024-05-08 07:42:27,665 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.160769 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 07:42:33,620 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 80.61 -26972 8834.9 -35807 -35807 -0.00040002 -9.5243e-05 -0.00041907 3.8485e+05 2024-05-08 07:42:49,262 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.150934 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:42:57,333 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 80.463 -26876 8818.9 -35695 -35695 -0.00064766 -0.00059051 -0.00018096 3.8508e+05 2024-05-08 07:43:11,644 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.145661 Performance: 64.488 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:43:17,911 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 79.367 -26834 8698.8 -35533 -35533 -0.00053336 -0.00053336 -0.00087624 3.8528e+05 2024-05-08 07:43:33,675 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.148591 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 07:43:39,440 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 80.506 -26936 8823.6 -35760 -35760 -0.00032859 -0.00082386 -0.00059051 3.855e+05 2024-05-08 07:43:55,255 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.152074 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:44:00,441 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 80.825 -26711 8858.6 -35570 -35570 -0.00049527 -0.00049527 -0.00020954 3.8571e+05 2024-05-08 07:44:16,192 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.150181 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:44:22,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 79.887 -27069 8755.7 -35824 -35824 -0.00057146 -0.0007048 -9.5243e-05 3.8592e+05 2024-05-08 07:44:37,511 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.148160 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:44:43,129 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 78.973 -27098 8655.5 -35754 -35754 -0.00064289 -0.00033335 -0.00020954 3.8614e+05 2024-05-08 07:44:59,014 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.146535 Performance: 64.523 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:45:05,708 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 80.91 -26924 8867.8 -35792 -35792 -0.00064766 -0.00080005 -0.00045717 3.8633e+05 2024-05-08 07:45:20,727 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.143809 Performance: 64.530 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:45:40,541 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 80.709 -26836 8845.8 -35682 -35682 -0.00038097 -0.0006667 -0.00062861 3.8657e+05 2024-05-08 07:45:55,717 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.180992 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:46:15,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 80.381 -27057 8809.9 -35867 -35867 -0.00041907 -0.00040002 -0.0007429 3.8678e+05 2024-05-08 07:46:30,692 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.169850 Performance: 64.508 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:46:37,450 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 81.395 -26851 8921 -35772 -35772 -0.00019049 -0.00038097 -0.00038097 3.87e+05 2024-05-08 07:46:53,188 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.169625 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 07:46:58,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 80.503 -26984 8823.2 -35807 -35807 -0.00036193 -0.00069528 -0.00015239 3.8717e+05 2024-05-08 07:47:13,866 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.173844 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:47:18,855 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 80.082 -26974 8777.1 -35751 -35751 -0.00040002 -0.000781 -0.00068575 3.8739e+05 2024-05-08 07:47:34,561 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.164665 Performance: 64.530 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 07:47:39,940 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 80.274 -27019 8798.1 -35817 -35817 -0.00040955 -0.0007429 -0.00085719 3.876e+05 2024-05-08 07:47:55,057 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.152385 Performance: 64.539 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 07:48:02,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 79.903 -26995 8757.4 -35752 -35752 -0.00044764 -0.0004405 -0.00011429 3.878e+05 2024-05-08 07:48:17,426 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.146156 Performance: 64.544 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 07:48:25,286 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 80.63 -26888 8837.1 -35725 -35725 -0.00019049 -0.00020954 -0.00038097 3.8806e+05 2024-05-08 07:48:40,565 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.151490 Performance: 64.549 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 07:48:47,105 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 79.872 -26934 8754.1 -35688 -35688 -0.00026668 -0.00059051 -0.00045717 3.8828e+05 2024-05-08 07:49:02,532 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.137066 Performance: 64.556 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 07:49:06,772 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 80.069 -27062 8775.7 -35837 -35837 -0.00030478 -0.00038097 -0.00036193 3.8847e+05 2024-05-08 07:49:23,675 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.141201 Performance: 64.563 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 07:49:30,355 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 79.141 -27178 8673.9 -35852 -35852 -0.00046669 -0.00068575 -0.0006667 3.8867e+05 2024-05-08 07:49:45,776 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.166223 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:49:54,377 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 80.811 -26942 8857 -35799 -35799 0.00013334 -0.00064766 -0.00052384 3.8891e+05 2024-05-08 07:50:09,478 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.140210 Performance: 64.573 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:50:27,048 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 80.849 -26916 8861.2 -35777 -35777 -0.00064766 -0.00014287 -0.00083814 3.891e+05 2024-05-08 07:50:42,693 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.153446 Performance: 64.565 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 07:51:00,697 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 80.824 -27025 8858.4 -35884 -35884 -0.00047622 0 -0.00020954 3.8931e+05 2024-05-08 07:51:16,348 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.152411 Performance: 64.556 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 07:51:22,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 78.93 -27147 8650.8 -35798 -35798 -0.00029525 -0.00048574 -0.00081909 3.8947e+05 2024-05-08 07:51:38,047 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.150718 Performance: 64.562 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 07:51:46,019 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 80.844 -27000 8860.6 -35861 -35861 -0.00017144 -0.00059051 0 3.8971e+05 2024-05-08 07:52:00,449 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.144708 Performance: 64.568 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:52:08,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 80.527 -26779 8825.9 -35605 -35605 -0.00044764 -0.00011429 0 3.8993e+05 2024-05-08 07:52:24,009 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.156465 Performance: 64.572 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:52:31,039 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 79.703 -26892 8735.5 -35627 -35627 -0.00026668 -0.00055241 -0.00084767 3.9017e+05 2024-05-08 07:52:47,008 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.159781 Performance: 64.577 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:52:52,437 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 79.533 -27153 8716.9 -35870 -35870 -0.00046669 -0.00015239 -0.00041907 3.9036e+05 2024-05-08 07:53:08,422 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.158314 Performance: 64.584 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:53:14,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 80.064 -27076 8775.1 -35851 -35851 -0.00041907 -0.00083814 -0.0007429 3.9058e+05 2024-05-08 07:53:30,344 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.162483 Performance: 64.591 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:53:35,267 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 80.35 -26917 8806.4 -35724 -35724 0.00025716 -0.00017144 -0.00068575 3.9083e+05 2024-05-08 07:53:53,145 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.163748 Performance: 64.596 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:53:59,413 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 78.916 -27110 8649.3 -35759 -35759 -0.00030478 -3.8097e-05 -0.00018096 3.9102e+05 2024-05-08 07:54:15,253 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.167939 Performance: 64.602 ns/day 0.372 hours/ns 3.739 steps/s 2024-05-08 07:54:21,194 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 78.998 -27144 8658.3 -35803 -35803 -0.00026668 -0.00045717 -0.00080005 3.9123e+05 2024-05-08 07:54:36,318 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.151530 Performance: 64.609 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 07:54:51,659 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 80.066 -26995 8775.3 -35770 -35770 -0.00053336 -0.00040955 -0.00026668 3.9145e+05 2024-05-08 07:55:12,254 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.142711 Performance: 64.597 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:55:33,905 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 79.999 -27098 8768 -35866 -35866 -0.00041907 -0.00034288 -0.00083814 3.9167e+05 2024-05-08 07:55:49,517 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.153979 Performance: 64.584 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 07:55:53,466 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 80.187 -27067 8788.6 -35855 -35855 -0.00049527 -0.00057146 -0.00038097 3.9186e+05 2024-05-08 07:56:10,206 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.163484 Performance: 64.591 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:56:15,719 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 79.536 -27019 8717.2 -35736 -35736 -0.00046669 -0.00068575 -0.00024763 3.9206e+05 2024-05-08 07:56:31,076 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.159284 Performance: 64.599 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 07:56:35,640 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 80.011 -26923 8769.3 -35692 -35692 -0.00030478 -0.00063813 -0.00010477 3.9228e+05 2024-05-08 07:56:50,971 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.164450 Performance: 64.608 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 07:56:57,471 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 79.879 -26837 8754.8 -35591 -35591 -0.0005286 -0.00045717 -0.00019049 3.9255e+05 2024-05-08 07:57:13,179 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.162937 Performance: 64.614 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 07:57:18,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 80.286 -27150 8799.5 -35950 -35950 -8.5719e-05 -0.00053336 -0.00059051 3.9268e+05 2024-05-08 07:57:36,192 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.164276 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 07:57:41,971 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 79.928 -27025 8760.3 -35785 -35785 -0.00045717 0.00015239 -0.00072385 3.929e+05 2024-05-08 07:57:57,169 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.169655 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 07:58:03,246 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 81.221 -26901 8901.9 -35803 -35803 -0.00057146 -0.00030478 -0.00030478 3.9315e+05 2024-05-08 07:58:18,734 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.162895 Performance: 64.633 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 07:58:24,515 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 80.698 -26841 8844.6 -35686 -35686 -0.00051431 -0.00062384 -0.00081909 3.9335e+05 2024-05-08 07:58:40,743 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.164433 Performance: 64.640 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 07:58:45,765 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 79.421 -26952 8704.7 -35657 -35657 -0.00047622 -0.0007048 -7.6195e-05 3.9359e+05 2024-05-08 07:59:01,408 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.155042 Performance: 64.648 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 07:59:17,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 80.212 -27023 8791.4 -35815 -35815 0 -0.00060956 -0.00070956 3.9378e+05 2024-05-08 07:59:33,911 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.155964 Performance: 64.640 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 07:59:51,988 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 79.72 -27203 8737.4 -35940 -35940 -0.00019049 -0.00020001 -0.00053336 3.9395e+05 2024-05-08 08:00:07,513 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.158586 Performance: 64.631 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 08:00:14,014 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 80.089 -26908 8777.8 -35686 -35686 0.00030478 -0.00029525 -0.00091434 3.9419e+05 2024-05-08 08:00:29,305 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.149086 Performance: 64.637 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 08:00:34,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 79.522 -26911 8715.7 -35627 -35627 1.9049e-05 -0.00051431 -0.00067623 3.944e+05 2024-05-08 08:00:50,223 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.164110 Performance: 64.645 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 08:00:54,442 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 80.114 -27075 8780.6 -35856 -35856 -0.00030478 -0.00059051 -0.00022858 3.9456e+05 2024-05-08 08:01:11,797 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.156117 Performance: 64.652 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 08:01:17,808 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 79.179 -27052 8678.1 -35730 -35730 -0.00040002 -0.00018096 -0.00045717 3.9481e+05 2024-05-08 08:01:33,644 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.160330 Performance: 64.658 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 08:01:38,970 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 79.211 -27042 8681.6 -35724 -35724 -0.00084767 -0.00028097 -0.00064766 3.9497e+05 2024-05-08 08:01:54,806 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.159835 Performance: 64.665 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 08:02:00,387 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 80.369 -26776 8808.5 -35584 -35584 -0.00030478 -0.00038097 -0.00068575 3.9521e+05 2024-05-08 08:02:16,265 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.158197 Performance: 64.672 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:02:23,233 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 79.049 -26969 8663.8 -35632 -35632 -0.00011429 -0.00038097 -0.00034288 3.9543e+05 2024-05-08 08:02:38,844 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.156401 Performance: 64.678 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:02:45,259 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 80.086 -26927 8777.6 -35705 -35705 -0.00011429 0.00011429 -0.00067623 3.9565e+05 2024-05-08 08:03:01,065 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.161116 Performance: 64.684 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:03:05,019 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 79.404 -26933 8702.8 -35636 -35636 -0.00030478 -0.00022858 -0.00030002 3.9589e+05 2024-05-08 08:03:22,365 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.148806 Performance: 64.691 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:03:27,848 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 80.377 -26855 8809.4 -35665 -35665 -0.00051431 -7.6195e-05 -0.0007048 3.9613e+05 2024-05-08 08:03:43,129 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.151846 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:04:00,573 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 78.881 -27173 8645.5 -35818 -35818 -0.00045717 -0.00010001 -0.00059051 3.9631e+05 2024-05-08 08:04:15,909 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.156933 Performance: 64.691 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:04:33,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 79.531 -26962 8716.7 -35679 -35679 0.00024287 -0.00043812 -0.00056194 3.9653e+05 2024-05-08 08:04:49,499 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.151213 Performance: 64.682 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:04:55,383 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 79.664 -26834 8731.3 -35566 -35566 -0.00026668 -0.00057146 -0.00020954 3.9676e+05 2024-05-08 08:05:11,125 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.162739 Performance: 64.688 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:05:16,366 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 80.08 -27109 8776.9 -35886 -35886 -0.00015239 0 -0.00036193 3.9693e+05 2024-05-08 08:05:32,349 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.156084 Performance: 64.695 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:05:38,748 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 80.073 -27190 8776.1 -35966 -35966 -0.00028573 8.3338e-05 -0.00038097 3.9715e+05 2024-05-08 08:05:54,586 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.183544 Performance: 64.701 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:06:00,618 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 79.672 -26949 8732.1 -35682 -35682 -0.00049527 -0.00021906 -0.00029525 3.9741e+05 2024-05-08 08:06:16,586 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.160959 Performance: 64.707 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:06:22,181 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 79.842 -26919 8750.8 -35670 -35670 -0.00053336 -0.00068575 -0.00064766 3.9765e+05 2024-05-08 08:06:38,077 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.170113 Performance: 64.714 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:06:43,474 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 79.692 -27192 8734.3 -35926 -35926 -0.00047622 -0.00030478 -0.00068575 3.978e+05 2024-05-08 08:06:59,369 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.161131 Performance: 64.721 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:07:04,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 79.542 -27009 8717.9 -35727 -35727 -0.00055241 -0.00045717 -0.00045717 3.9804e+05 2024-05-08 08:07:20,412 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.175381 Performance: 64.728 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:07:26,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 78.887 -27081 8646.1 -35727 -35727 -0.0003524 -0.00015239 -0.00056194 3.9831e+05 2024-05-08 08:07:41,708 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.147605 Performance: 64.735 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:07:53,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 79.473 -27235 8710.3 -35945 -35945 -0.0005286 -0.00068575 -0.0001762 3.9851e+05 2024-05-08 08:08:12,591 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.160014 Performance: 64.730 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:08:30,573 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 81.357 -26721 8916.8 -35638 -35638 -0.00025716 -0.00029525 -0.00091434 3.9873e+05 2024-05-08 08:08:47,405 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.169205 Performance: 64.719 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:09:06,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 80.224 -26670 8792.6 -35462 -35462 -0.00053336 0.00010477 -0.000781 3.9896e+05 2024-05-08 08:09:23,023 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.155279 Performance: 64.708 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:09:30,596 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 79.697 -27082 8734.9 -35817 -35817 -0.00032383 -0.00069528 -0.00061908 3.9914e+05 2024-05-08 08:09:46,761 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.144484 Performance: 64.712 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:09:59,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 80.563 -26932 8829.8 -35761 -35761 -0.00038097 3.8097e-05 -0.00049527 3.9937e+05 2024-05-08 08:10:15,412 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.160327 Performance: 64.709 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:10:23,030 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 79.886 -26991 8755.6 -35746 -35746 -0.00045717 -0.00080481 -0.00072385 3.9957e+05 2024-05-08 08:10:39,456 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.158963 Performance: 64.713 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:10:47,185 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 79.618 -27078 8726.2 -35804 -35804 -0.00015239 -0.00062861 -0.00045717 3.9974e+05 2024-05-08 08:11:03,401 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.146946 Performance: 64.716 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:11:10,880 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 80.33 -26778 8804.3 -35582 -35582 -0.00050479 -0.00011429 -0.00060956 3.9997e+05 2024-05-08 08:11:26,879 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.147742 Performance: 64.720 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:11:33,608 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 80.338 -26875 8805.2 -35680 -35680 0 -0.00057146 -0.00057146 4.0022e+05 2024-05-08 08:11:49,407 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.141550 Performance: 64.726 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:11:55,237 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 79.241 -27212 8684.9 -35897 -35897 -0.00027621 -0.00045717 -9.5243e-05 4.0041e+05 2024-05-08 08:12:13,084 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.132869 Performance: 64.730 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:12:34,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 79.99 -26868 8767 -35635 -35635 -0.00033335 -0.00087624 -0.00030478 4.0063e+05 2024-05-08 08:12:51,915 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.150758 Performance: 64.714 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:13:27,930 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 80.142 -27035 8783.7 -35819 -35819 -6.667e-05 -0.00028573 -0.00032383 4.0088e+05 2024-05-08 08:13:43,623 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.138894 Performance: 64.682 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:14:00,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 81.173 -26729 8896.7 -35626 -35626 -0.00060956 -0.0006667 -0.00022858 4.0109e+05 2024-05-08 08:14:16,167 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.157768 Performance: 64.674 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:14:22,119 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 81.352 -26829 8916.3 -35745 -35745 -0.00022858 -0.00062146 0 4.013e+05 2024-05-08 08:14:37,906 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.161028 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:14:44,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 80.704 -26984 8845.2 -35829 -35829 -0.00026668 0 -0.00054289 4.0153e+05 2024-05-08 08:15:00,018 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.142217 Performance: 64.687 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:15:09,344 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 80.524 -26792 8825.5 -35617 -35617 -0.00057146 -0.00040002 -0.00045717 4.0174e+05 2024-05-08 08:15:25,254 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.145356 Performance: 64.689 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:15:31,384 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 80.581 -26771 8831.8 -35603 -35603 -0.00041907 -0.000781 -0.00076195 4.0196e+05 2024-05-08 08:15:47,506 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.149078 Performance: 64.694 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:15:54,877 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 79.383 -26988 8700.5 -35688 -35688 -0.00022858 -0.00020954 -0.00064766 4.0215e+05 2024-05-08 08:16:10,872 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.154887 Performance: 64.699 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:16:16,889 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 79.403 -26942 8702.7 -35644 -35644 -0.00059051 -0.00064766 -0.00065718 4.0237e+05 2024-05-08 08:16:32,511 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.147626 Performance: 64.705 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:16:41,936 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 79.631 -27025 8727.7 -35752 -35752 0.00020954 -0.00083814 -0.00060956 4.0256e+05 2024-05-08 08:16:57,878 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.146892 Performance: 64.707 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:17:03,780 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 80.425 -26904 8814.7 -35718 -35718 7.6195e-05 -0.00060956 -0.00076195 4.0275e+05 2024-05-08 08:17:22,249 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.153174 Performance: 64.710 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:17:41,726 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 79.401 -27000 8702.4 -35702 -35702 -0.00034288 -0.00055241 -0.000781 4.0299e+05 2024-05-08 08:17:57,860 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.153749 Performance: 64.698 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:18:18,363 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 80.532 -27112 8826.4 -35939 -35939 -0.00081909 -5.7146e-05 -0.00014287 4.032e+05 2024-05-08 08:18:34,399 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.174524 Performance: 64.686 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 08:18:39,526 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 80.412 -26836 8813.2 -35649 -35649 -0.00033335 -0.00022858 -0.00068575 4.0342e+05 2024-05-08 08:18:55,470 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.165800 Performance: 64.693 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:19:00,346 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 79.478 -26828 8710.9 -35539 -35539 -0.00061908 -0.00064766 -0.00049527 4.0364e+05 2024-05-08 08:19:16,597 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.167243 Performance: 64.700 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 08:19:21,603 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 80.128 -26964 8782.2 -35746 -35746 -0.0003143 -0.00064766 -0.000781 4.0384e+05 2024-05-08 08:19:37,202 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.168948 Performance: 64.708 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:19:42,168 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 80.013 -26904 8769.5 -35674 -35674 -0.00043812 -0.0003905 -0.00026668 4.0405e+05 2024-05-08 08:19:57,978 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.168045 Performance: 64.716 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:20:04,457 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 80.387 -26969 8810.5 -35779 -35779 -0.00043812 -0.00019049 -0.00015239 4.0422e+05 2024-05-08 08:20:20,420 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.172140 Performance: 64.721 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 08:20:26,893 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 79.079 -27157 8667.2 -35824 -35824 -0.00049527 -0.00011429 -0.00061432 4.0444e+05 2024-05-08 08:20:42,518 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.167107 Performance: 64.727 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:20:48,583 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 80.461 -26933 8818.7 -35751 -35751 -0.00024763 -0.00049527 -0.00043812 4.0465e+05 2024-05-08 08:21:04,037 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.170841 Performance: 64.733 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:21:10,187 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 79.825 -26964 8748.9 -35713 -35713 -0.00060956 -0.00013334 -3.8097e-05 4.0484e+05 2024-05-08 08:21:25,434 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.166833 Performance: 64.740 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:21:31,252 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 80.524 -26897 8825.5 -35723 -35723 -0.00040955 -0.00064766 -0.00022858 4.0505e+05 2024-05-08 08:21:46,844 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.165039 Performance: 64.747 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:22:06,571 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 80.086 -26965 8777.5 -35742 -35742 -0.00041907 -1.9049e-05 -0.0007429 4.0523e+05 2024-05-08 08:22:22,790 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.156184 Performance: 64.735 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:22:42,763 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 79.049 -27007 8663.9 -35671 -35671 -0.00040002 -0.00043812 -0.00011429 4.0549e+05 2024-05-08 08:22:59,173 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.153968 Performance: 64.723 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:23:04,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 80.049 -26839 8773.4 -35612 -35612 -0.00048574 -0.00014287 -0.00014287 4.0569e+05 2024-05-08 08:23:21,120 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.153492 Performance: 64.729 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:23:25,681 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 79.614 -26892 8725.8 -35618 -35618 -0.00032383 -0.00076195 -0.00011429 4.059e+05 2024-05-08 08:23:42,364 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.152997 Performance: 64.736 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:23:47,342 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 79.644 -26791 8729.1 -35520 -35520 -0.00032383 -0.00075242 -7.6195e-05 4.0613e+05 2024-05-08 08:24:03,841 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.153149 Performance: 64.742 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:24:08,496 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 79.258 -27166 8686.8 -35852 -35852 -0.00049527 -0.00069528 -9.5243e-05 4.0631e+05 2024-05-08 08:24:25,492 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.161409 Performance: 64.749 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:24:31,106 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 81.214 -26821 8901.1 -35722 -35722 -0.0004286 -0.00068575 -0.00045717 4.065e+05 2024-05-08 08:24:47,254 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.155339 Performance: 64.755 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:24:53,154 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 80.957 -26762 8872.9 -35635 -35635 -0.00043812 -0.0006667 -0.00038097 4.0679e+05 2024-05-08 08:25:09,177 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.158791 Performance: 64.761 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:25:13,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 81.299 -26901 8910.4 -35811 -35811 -0.00013334 -0.00051431 -0.00059051 4.0699e+05 2024-05-08 08:25:30,543 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.168657 Performance: 64.768 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:25:36,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 81.285 -26816 8908.9 -35725 -35725 -0.00041907 -0.00058099 -0.00068575 4.072e+05 2024-05-08 08:25:52,288 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.165427 Performance: 64.774 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 08:25:56,275 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 80.33 -27127 8804.3 -35931 -35931 -0.0006667 -0.00011429 -0.00053336 4.0739e+05 2024-05-08 08:26:13,668 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.165995 Performance: 64.781 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:26:25,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 80.194 -26899 8789.4 -35689 -35689 -0.00053336 -0.00060003 -0.00052384 4.0767e+05 2024-05-08 08:26:41,418 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.146287 Performance: 64.780 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:27:00,942 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 79.945 -26985 8762 -35747 -35747 -0.00034288 -0.00055241 -0.00038097 4.0787e+05 2024-05-08 08:27:15,344 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.162541 Performance: 64.770 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:27:29,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 80.131 -26963 8782.5 -35746 -35746 -0.00040002 -0.00057146 -0.00060956 4.0808e+05 2024-05-08 08:27:45,432 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.159602 Performance: 64.766 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:27:52,634 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 79.945 -26986 8762.1 -35748 -35748 -0.00028573 -0.00038097 -0.00041907 4.0829e+05 2024-05-08 08:28:08,422 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.162195 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:28:20,048 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 81.594 -26842 8942.8 -35785 -35785 -0.00027621 -0.00060956 -0.00050955 4.0855e+05 2024-05-08 08:28:35,890 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.163929 Performance: 64.770 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:28:42,045 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 80.568 -26943 8830.4 -35774 -35774 -0.00064766 -4.7622e-05 -0.00057146 4.0874e+05 2024-05-08 08:28:57,844 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.161616 Performance: 64.776 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 08:29:05,817 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 80.585 -27018 8832.3 -35850 -35850 -0.00022858 -0.00061432 -0.00068575 4.0894e+05 2024-05-08 08:29:21,592 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.159536 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:29:30,889 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 78.722 -27119 8628.1 -35747 -35747 -6.667e-05 -0.00060956 -0.00055241 4.0914e+05 2024-05-08 08:29:47,142 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.145457 Performance: 64.781 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:29:52,033 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 80.364 -26777 8808 -35585 -35585 -0.00026668 -0.00044764 -1.9049e-05 4.0939e+05 2024-05-08 08:30:10,027 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.145006 Performance: 64.786 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:30:15,641 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 80.074 -27040 8776.2 -35816 -35816 -0.00056194 -0.00053336 -0.00057146 4.0958e+05 2024-05-08 08:30:31,436 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.152460 Performance: 64.792 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:30:37,477 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 79.795 -27035 8745.6 -35781 -35781 -0.00057146 -0.00087624 -0.0007429 4.0979e+05 2024-05-08 08:30:53,624 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.153573 Performance: 64.798 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:31:19,258 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 79.624 -27005 8726.9 -35731 -35731 -0.00038097 -0.00013334 -0.00060956 4.1005e+05 2024-05-08 08:31:34,038 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.149930 Performance: 64.781 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:32:00,400 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 80.159 -26842 8785.5 -35628 -35628 0.00017144 -0.00017144 -0.00060956 4.1029e+05 2024-05-08 08:32:17,956 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.136268 Performance: 64.759 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:32:31,687 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 79.289 -27021 8690.2 -35711 -35711 -0.00049527 -0.00082386 -0.0004905 4.1051e+05 2024-05-08 08:32:46,859 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.157475 Performance: 64.756 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:32:53,296 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 79.14 -26990 8673.9 -35664 -35664 -0.00036193 -0.00060956 -0.00060003 4.1075e+05 2024-05-08 08:33:08,934 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.151595 Performance: 64.762 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:33:16,860 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 80.3 -27095 8801 -35896 -35896 -0.00026668 -0.00024287 -0.00017144 4.1095e+05 2024-05-08 08:33:32,088 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.142291 Performance: 64.766 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:33:43,070 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 79.316 -27049 8693.1 -35742 -35742 -0.00053336 -0.00028573 -0.0004286 4.1118e+05 2024-05-08 08:33:58,453 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.151314 Performance: 64.767 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:34:06,593 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 78.986 -27181 8656.9 -35837 -35837 -0.00040955 -0.00020954 -0.00026668 4.114e+05 2024-05-08 08:34:22,005 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.159512 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:34:29,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 80.799 -26928 8855.6 -35784 -35784 -0.00045717 -0.00047622 -0.00056194 4.1164e+05 2024-05-08 08:34:44,826 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.157918 Performance: 64.776 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 08:34:50,217 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 80.61 -26890 8835 -35725 -35725 -0.00045717 -0.00041907 -0.00072385 4.1184e+05 2024-05-08 08:35:06,295 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.154282 Performance: 64.782 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:35:13,884 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 81.065 -26787 8884.8 -35672 -35672 -0.00041907 -0.00081909 -0.00049527 4.1205e+05 2024-05-08 08:35:29,609 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.149555 Performance: 64.786 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:35:48,794 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 79.481 -27147 8711.2 -35858 -35858 -0.00038097 -0.00013334 -0.00057146 4.1222e+05 2024-05-08 08:36:04,351 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.139993 Performance: 64.776 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 08:36:21,752 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 79.086 -26940 8668 -35607 -35607 -0.00056194 -0.00055241 -0.00045717 4.1251e+05 2024-05-08 08:36:43,097 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.152027 Performance: 64.761 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:36:53,976 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 79.697 -26999 8734.9 -35734 -35734 -0.00029525 -0.00041907 -0.00026668 4.1269e+05 2024-05-08 08:37:10,048 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.163801 Performance: 64.761 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:37:20,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 80.116 -26877 8780.8 -35658 -35658 -0.00025716 -0.0003524 -0.00060956 4.1291e+05 2024-05-08 08:37:37,084 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.146884 Performance: 64.760 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:37:41,637 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 80.008 -26878 8768.9 -35647 -35647 -0.00049527 -0.00038097 -0.00024763 4.1314e+05 2024-05-08 08:37:59,326 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.144418 Performance: 64.766 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:38:05,995 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 80.54 -27103 8827.3 -35930 -35930 -0.00041907 -0.00047622 -0.00060956 4.1331e+05 2024-05-08 08:38:21,981 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.144583 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:38:53,656 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 80.956 -26982 8872.9 -35855 -35855 -0.00019049 -0.00044764 -0.00026668 4.1351e+05 2024-05-08 08:39:09,952 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.154096 Performance: 64.744 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:39:15,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 79.618 -27054 8726.2 -35781 -35781 -0.00045717 -0.00072861 -0.00051431 4.1372e+05 2024-05-08 08:39:30,841 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.147218 Performance: 64.751 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:39:37,011 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 80.185 -27052 8788.3 -35841 -35841 -0.00053336 -0.00060003 -0.00079052 4.1395e+05 2024-05-08 08:39:52,801 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.141759 Performance: 64.757 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:40:05,156 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 79.443 -26969 8707.1 -35676 -35676 -0.00041907 -0.00076195 -0.00011429 4.1418e+05 2024-05-08 08:40:20,456 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.148428 Performance: 64.756 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:40:34,580 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 80.916 -26968 8868.5 -35837 -35837 -0.00034288 -0.00072385 -0.00051431 4.1435e+05 2024-05-08 08:40:59,068 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.147918 Performance: 64.741 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:41:16,546 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 80.445 -26992 8816.8 -35809 -35809 -0.00040002 -0.00061908 -0.00087624 4.1457e+05 2024-05-08 08:41:32,222 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.155870 Performance: 64.733 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 08:41:37,884 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 79.958 -27096 8763.5 -35859 -35859 -3.8097e-05 -1.9049e-05 -0.00028573 4.1476e+05 2024-05-08 08:41:53,805 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.156229 Performance: 64.740 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:42:01,201 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 81.657 -26883 8949.7 -35832 -35832 -0.00045717 -0.00059051 -0.00057146 4.15e+05 2024-05-08 08:42:16,706 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.155542 Performance: 64.744 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:42:22,938 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 80.568 -27138 8830.4 -35968 -35968 -0.00030478 -0.00064766 -0.00087624 4.1522e+05 2024-05-08 08:42:38,650 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.146488 Performance: 64.750 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:42:44,527 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 78.968 -27257 8655 -35912 -35912 -0.00057146 -0.00041431 -0.00064766 4.1544e+05 2024-05-08 08:43:00,446 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.152972 Performance: 64.756 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 08:43:06,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 80.382 -27022 8809.9 -35832 -35832 -0.00041907 -0.00057146 -0.00061908 4.1564e+05 2024-05-08 08:43:22,112 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.155241 Performance: 64.763 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:43:27,897 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 79.233 -27074 8684 -35758 -35758 -0.00034764 -0.00050003 1.9049e-05 4.1585e+05 2024-05-08 08:43:43,513 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.162640 Performance: 64.769 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 08:43:49,571 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 79.522 -26963 8715.7 -35678 -35678 -0.00045717 -0.00040002 -0.00053336 4.1609e+05 2024-05-08 08:44:05,370 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.156088 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 08:44:12,910 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 80.639 -26884 8838.1 -35722 -35722 -1.9049e-05 -0.00030954 -0.00038097 4.1629e+05 2024-05-08 08:44:28,976 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.155789 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:44:36,164 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 81.614 -26625 8945 -35570 -35570 -6.667e-05 -0.00038097 -0.00057146 4.1656e+05 2024-05-08 08:44:51,955 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.158071 Performance: 64.784 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:44:57,338 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 80.226 -26969 8792.9 -35762 -35762 -0.00059051 -0.000781 -0.00049527 4.1677e+05 2024-05-08 08:45:12,855 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.157498 Performance: 64.791 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:45:20,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 79.531 -26919 8716.7 -35636 -35636 -0.00057146 -0.00045717 -0.0004286 4.1695e+05 2024-05-08 08:45:36,017 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.172947 Performance: 64.795 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:45:40,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 79.378 -26941 8699.9 -35641 -35641 -0.00049527 -0.00072385 -0.00068575 4.1719e+05 2024-05-08 08:45:57,629 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.170971 Performance: 64.801 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:46:03,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 80.429 -26898 8815.1 -35713 -35713 -0.00032383 -0.0004286 -0.00057146 4.1738e+05 2024-05-08 08:46:19,853 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.166364 Performance: 64.807 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:46:27,754 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 79.416 -27145 8704.1 -35850 -35850 -0.00053336 -0.00049527 -0.00015239 4.1756e+05 2024-05-08 08:46:42,119 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.152435 Performance: 64.812 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:47:03,371 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 81.125 -26822 8891.5 -35713 -35713 -0.00043812 -0.00038097 -0.0007048 4.1778e+05 2024-05-08 08:47:18,416 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.153623 Performance: 64.800 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:47:42,922 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 80.378 -26758 8809.6 -35567 -35567 -0.00072385 -0.00064766 -0.00022858 4.1801e+05 2024-05-08 08:47:58,528 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.155828 Performance: 64.784 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:48:05,344 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 79.444 -26957 8707.1 -35664 -35664 -0.00058099 -0.0006667 -0.00020954 4.1821e+05 2024-05-08 08:48:21,079 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.160049 Performance: 64.789 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 08:48:27,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 79.975 -26826 8765.4 -35591 -35591 -0.00028573 -0.00074766 -0.00041907 4.1844e+05 2024-05-08 08:48:42,234 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.162599 Performance: 64.796 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:48:47,840 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 79.74 -27052 8739.6 -35792 -35792 -0.00022858 -0.00076195 -0.00056194 4.1863e+05 2024-05-08 08:49:02,702 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.156802 Performance: 64.803 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:49:08,473 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 79.902 -26971 8757.3 -35729 -35729 -0.00034288 -0.00080005 -3.8097e-05 4.1887e+05 2024-05-08 08:49:23,643 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.159497 Performance: 64.810 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:49:28,998 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 80.193 -26921 8789.2 -35710 -35710 -0.00026668 -0.00060956 -0.00095243 4.1906e+05 2024-05-08 08:49:43,869 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.148488 Performance: 64.818 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:50:02,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 80.244 -27147 8794.9 -35942 -35942 -0.00013334 -0.00060956 -0.00016668 4.1927e+05 2024-05-08 08:50:17,933 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.155108 Performance: 64.809 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:50:24,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 79.408 -26999 8703.2 -35703 -35703 -0.00020001 -0.00013334 -0.00010477 4.1951e+05 2024-05-08 08:50:40,054 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.156747 Performance: 64.815 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:50:50,173 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 78.782 -27336 8634.6 -35970 -35970 -0.00038097 -0.00054765 -0.00040002 4.1963e+05 2024-05-08 08:51:06,207 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.157117 Performance: 64.815 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:51:23,522 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 80.381 -26725 8809.9 -35535 -35535 -0.00013334 -0.00015239 -0.00045717 4.1995e+05 2024-05-08 08:51:39,198 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.162641 Performance: 64.808 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:51:55,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 80.059 -26898 8774.5 -35672 -35672 -0.0006667 -0.00038097 -0.00041907 4.2016e+05 2024-05-08 08:52:17,640 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.159424 Performance: 64.793 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:52:25,061 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 81.827 -26830 8968.3 -35799 -35799 -0.00060956 -0.00040002 -0.00053336 4.2033e+05 2024-05-08 08:52:40,708 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.160988 Performance: 64.798 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:52:47,622 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 79.081 -27070 8667.4 -35738 -35738 -0.00038097 -7.6195e-05 -0.0002143 4.2054e+05 2024-05-08 08:53:04,434 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.158103 Performance: 64.801 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:53:11,203 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 79.792 -26857 8745.3 -35603 -35603 -0.00053336 0 -0.00040002 4.2077e+05 2024-05-08 08:53:27,306 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.158328 Performance: 64.806 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 08:53:33,289 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 79.619 -26824 8726.4 -35551 -35551 -0.00040955 -0.00064766 -0.00015239 4.2101e+05 2024-05-08 08:53:48,982 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.157083 Performance: 64.812 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:53:55,623 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 79.937 -26905 8761.2 -35666 -35666 -0.00032383 -7.1433e-05 -0.00019049 4.2119e+05 2024-05-08 08:54:11,471 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.163844 Performance: 64.817 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:54:17,976 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 79.905 -27072 8757.7 -35830 -35830 -0.00034288 -0.00055241 -0.0004286 4.2138e+05 2024-05-08 08:54:33,445 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.165864 Performance: 64.823 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:54:39,577 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 79.902 -27020 8757.3 -35778 -35778 -0.00058099 -0.00040002 -0.00061908 4.2164e+05 2024-05-08 08:54:55,133 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.150036 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:55:01,843 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 80.486 -26988 8821.4 -35809 -35809 -0.00051431 -0.00036193 -0.00064766 4.2182e+05 2024-05-08 08:55:17,857 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.153269 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:55:23,502 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 79.892 -26936 8756.3 -35692 -35692 -0.00041907 -0.00045717 -0.000781 4.2204e+05 2024-05-08 08:55:39,518 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.155775 Performance: 64.840 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:55:48,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 78.993 -27252 8657.7 -35910 -35910 -0.00034288 -0.0006667 -0.00041907 4.2223e+05 2024-05-08 08:56:08,785 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.149166 Performance: 64.837 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:56:24,730 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 78.476 -27181 8601.1 -35783 -35783 -0.00045717 -0.00034288 -0.00057146 4.2245e+05 2024-05-08 08:56:41,853 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.152482 Performance: 64.829 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:56:53,951 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 80.299 -27046 8800.9 -35847 -35847 -0.00034288 -0.00057146 -0.00020001 4.2267e+05 2024-05-08 08:57:14,960 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.145789 Performance: 64.821 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:57:21,294 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 80.876 -26713 8864.1 -35577 -35577 -0.00029525 -0.00056194 -5.7146e-05 4.2293e+05 2024-05-08 08:57:37,709 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.143477 Performance: 64.826 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 08:57:42,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 80.727 -26844 8847.8 -35692 -35692 -0.00053336 -0.00020954 -0.00059765 4.2313e+05 2024-05-08 08:58:00,456 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.141590 Performance: 64.831 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:58:07,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 80.255 -27021 8796 -35817 -35817 -0.00053336 -0.00019049 -0.00057146 4.2336e+05 2024-05-08 08:58:23,679 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.137511 Performance: 64.835 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:58:30,363 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 80.562 -26897 8829.7 -35727 -35727 -0.00036193 -0.00063813 -0.00072861 4.2357e+05 2024-05-08 08:58:46,464 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.136751 Performance: 64.840 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 08:58:52,802 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 80.694 -27086 8844.2 -35930 -35930 -0.00034288 -0.00020954 -0.00064766 4.2378e+05 2024-05-08 08:59:09,006 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.155503 Performance: 64.845 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 08:59:14,123 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 79.039 -27067 8662.8 -35730 -35730 -0.00061908 -0.00026668 -0.00032383 4.2401e+05 2024-05-08 08:59:32,331 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.158008 Performance: 64.849 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 08:59:38,918 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 79.162 -27061 8676.3 -35737 -35737 -0.00030478 -0.0005667 -0.00045717 4.2421e+05 2024-05-08 08:59:54,833 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.163481 Performance: 64.854 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 08:59:59,653 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 80.17 -27051 8786.7 -35838 -35838 -0.00065718 -0.00053336 -4.7622e-06 4.244e+05 2024-05-08 09:00:15,336 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.156791 Performance: 64.861 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:00:34,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 80.137 -26884 8783.1 -35667 -35667 -0.00051431 -0.00026668 -7.6195e-05 4.2462e+05 2024-05-08 09:00:51,347 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.157211 Performance: 64.850 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 09:01:12,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 80.185 -26934 8788.4 -35722 -35722 -0.00047622 -0.00055241 -0.00045717 4.2485e+05 2024-05-08 09:01:28,555 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.152625 Performance: 64.837 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 09:01:34,281 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 80.431 -26937 8815.4 -35752 -35752 -0.00049527 -0.00073337 -0.00061908 4.2506e+05 2024-05-08 09:01:49,765 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.144391 Performance: 64.844 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 09:01:55,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 79.411 -26808 8703.6 -35512 -35512 -0.00045717 -0.00038097 -0.00053336 4.2528e+05 2024-05-08 09:02:10,989 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.159982 Performance: 64.850 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 09:02:14,715 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 78.952 -27115 8653.3 -35769 -35769 -0.00038097 -7.6195e-05 -0.00059051 4.2546e+05 2024-05-08 09:02:32,252 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.163602 Performance: 64.857 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 09:02:37,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 80.011 -26879 8769.3 -35648 -35648 -0.00046669 -0.00057146 -0.00060003 4.2566e+05 2024-05-08 09:02:52,931 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.152895 Performance: 64.864 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:03:01,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 79.436 -27090 8706.3 -35796 -35796 -0.00028573 -0.00022858 -0.00026668 4.2585e+05 2024-05-08 09:03:15,995 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.157558 Performance: 64.868 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:03:24,341 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 79.677 -26952 8732.7 -35685 -35685 -0.00030478 -0.00053336 -0.0007429 4.2611e+05 2024-05-08 09:03:39,516 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.153514 Performance: 64.872 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:03:47,161 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 79.305 -27021 8691.9 -35713 -35713 -0.00022858 -0.00048574 -0.00020001 4.2631e+05 2024-05-08 09:04:02,905 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.165500 Performance: 64.876 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:04:09,488 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 80.311 -27020 8802.2 -35822 -35822 1.9049e-05 -0.00030478 -0.00064766 4.2652e+05 2024-05-08 09:04:25,014 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.159071 Performance: 64.882 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:04:30,948 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 80.368 -26925 8808.4 -35733 -35733 -0.00041907 -0.00027621 -0.00087624 4.2677e+05 2024-05-08 09:04:46,594 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.162798 Performance: 64.888 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:05:02,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 79.99 -26951 8767 -35718 -35718 -0.00059527 -0.00062861 -0.00027144 4.2699e+05 2024-05-08 09:05:18,582 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.167818 Performance: 64.881 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:05:42,356 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 80.037 -27044 8772.2 -35817 -35817 -0.00041907 -0.00017144 -0.00041431 4.2721e+05 2024-05-08 09:05:57,472 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.155578 Performance: 64.866 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:06:02,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 80.311 -27014 8802.2 -35816 -35816 -0.00043812 -0.00064766 -0.00036193 4.2744e+05 2024-05-08 09:06:17,968 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.158671 Performance: 64.874 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:06:23,379 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 80.277 -26743 8798.4 -35541 -35541 -0.00040955 -0.00049527 -0.0002143 4.2771e+05 2024-05-08 09:06:38,865 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.144576 Performance: 64.881 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:06:44,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 80.057 -26923 8774.4 -35697 -35697 -0.00047622 -0.0002143 -0.00072385 4.2791e+05 2024-05-08 09:07:00,109 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.159211 Performance: 64.887 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:07:05,345 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 80.266 -27055 8797.3 -35852 -35852 -0.00051431 -0.0003143 -0.00080005 4.2812e+05 2024-05-08 09:07:21,182 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.153344 Performance: 64.894 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:07:26,243 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 80.378 -27018 8809.5 -35827 -35827 3.8097e-05 -0.00060956 -0.00022858 4.283e+05 2024-05-08 09:07:43,353 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.159469 Performance: 64.899 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:07:50,814 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 80.632 -26870 8837.4 -35707 -35707 -0.00052384 -0.00049527 -0.00030478 4.2854e+05 2024-05-08 09:08:06,850 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.156885 Performance: 64.903 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:08:12,793 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 77.921 -27328 8540.2 -35868 -35868 -0.00026668 -0.00045717 -0.00082862 4.287e+05 2024-05-08 09:08:28,585 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.158122 Performance: 64.909 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:08:35,076 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 79.386 -27058 8700.8 -35759 -35759 -0.00045717 -0.00068099 -0.00017144 4.2896e+05 2024-05-08 09:08:50,531 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.159894 Performance: 64.915 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:08:56,628 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 81 -26866 8877.6 -35743 -35743 -0.00072385 -0.00022858 -0.00056194 4.2915e+05 2024-05-08 09:09:12,413 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.159168 Performance: 64.921 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:09:24,617 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 79.691 -27007 8734.3 -35741 -35741 -0.00030478 -0.00057146 -7.6195e-05 4.2934e+05 2024-05-08 09:09:40,561 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.170417 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:09:59,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 80.062 -27033 8774.9 -35808 -35808 -0.00027621 -0.00080005 -0.00043812 4.2956e+05 2024-05-08 09:10:15,540 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.152747 Performance: 64.909 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:10:38,049 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 79.103 -26853 8669.8 -35523 -35523 -0.00061908 -0.00064766 -0.00011429 4.298e+05 2024-05-08 09:10:53,973 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.154832 Performance: 64.894 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 09:10:59,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 81.189 -26808 8898.4 -35706 -35706 -0.00034288 -0.00062861 -0.00019049 4.2999e+05 2024-05-08 09:11:15,468 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.153151 Performance: 64.901 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:11:22,113 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 80.133 -26879 8782.7 -35661 -35661 -0.00029525 -0.00017144 -0.00043812 4.3021e+05 2024-05-08 09:11:37,535 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.161994 Performance: 64.906 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:11:44,571 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 80.427 -26785 8815 -35600 -35600 -5.7146e-05 -1.9049e-05 -0.00064766 4.3043e+05 2024-05-08 09:12:00,120 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.157256 Performance: 64.911 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 09:12:06,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 79.788 -27073 8744.9 -35818 -35818 -0.00040955 -0.00053336 -0.00068575 4.3059e+05 2024-05-08 09:12:22,090 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.150228 Performance: 64.917 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:12:27,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 80.58 -27011 8831.7 -35843 -35843 -0.00034288 0 -0.00094291 4.3081e+05 2024-05-08 09:12:43,749 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.161388 Performance: 64.923 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:12:50,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 80.102 -27112 8779.3 -35891 -35891 -0.00052384 -0.00049527 -0.00041907 4.3099e+05 2024-05-08 09:13:06,089 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.165302 Performance: 64.928 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:13:12,520 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 81.213 -27040 8901 -35941 -35941 -0.00053336 -0.00065718 -0.00054289 4.3119e+05 2024-05-08 09:13:28,296 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.164639 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:13:34,387 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 79.908 -27011 8758 -35769 -35769 0.00011429 -0.00049527 -0.00080005 4.3143e+05 2024-05-08 09:13:50,386 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.159286 Performance: 64.939 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:13:56,537 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 80.66 -26942 8840.5 -35782 -35782 -0.00053336 -5.7146e-05 -0.00060003 4.3161e+05 2024-05-08 09:14:15,038 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.167890 Performance: 64.941 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:14:34,680 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 79.687 -26995 8733.8 -35729 -35729 -0.00051431 -0.0005286 -0.00026668 4.3185e+05 2024-05-08 09:14:50,538 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.151449 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:15:10,766 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 78.825 -26864 8639.3 -35503 -35503 -0.00057146 -0.000781 -9.5243e-05 4.3207e+05 2024-05-08 09:15:26,893 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.156183 Performance: 64.918 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:15:32,239 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 80.036 -26901 8772.1 -35673 -35673 -7.6195e-05 -0.00026668 -0.00080005 4.3228e+05 2024-05-08 09:15:48,235 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.156392 Performance: 64.925 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:15:54,639 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 80.753 -26860 8850.6 -35711 -35711 -0.00045717 -0.00064766 -0.00017144 4.3253e+05 2024-05-08 09:16:10,585 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.156999 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:16:18,367 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 79.342 -27057 8696 -35753 -35753 -0.00049527 -2.143e-05 -0.00064766 4.3274e+05 2024-05-08 09:16:34,510 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.158386 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:16:40,401 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 79.415 -26932 8704 -35636 -35636 -0.00055717 -0.00051431 -0.00072385 4.3297e+05 2024-05-08 09:16:56,847 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.151660 Performance: 64.938 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:17:04,063 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 78.986 -27081 8657 -35738 -35738 -0.00030478 -0.00012858 -0.00067623 4.3318e+05 2024-05-08 09:17:20,043 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.153590 Performance: 64.942 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:17:26,268 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 80.222 -27030 8792.4 -35822 -35822 -0.0003143 -0.00047622 -0.00079052 4.3341e+05 2024-05-08 09:17:42,168 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.161513 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 09:17:45,908 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 80.887 -26936 8865.3 -35801 -35801 -0.00034288 -0.00019049 -0.00030478 4.3366e+05 2024-05-08 09:18:04,299 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.158662 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:18:10,084 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 80.545 -26895 8827.9 -35723 -35723 -0.00030478 -0.00016191 -0.00049527 4.3382e+05 2024-05-08 09:18:25,860 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.156201 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:18:33,884 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 80.828 -26811 8858.9 -35670 -35670 -0.00047622 -0.00056194 -3.8097e-05 4.3404e+05 2024-05-08 09:18:49,308 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.160876 Performance: 64.963 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:19:07,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 80.93 -26722 8870.1 -35592 -35592 -7.6195e-05 -0.00059051 -0.00088576 4.3428e+05 2024-05-08 09:19:23,893 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.160224 Performance: 64.953 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:19:43,883 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 80.713 -26879 8846.2 -35725 -35725 -0.00032383 -0.00036193 -0.00024763 4.3449e+05 2024-05-08 09:20:00,112 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.175234 Performance: 64.942 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:20:06,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 79.256 -26939 8686.5 -35625 -35625 -0.00040002 -0.00068575 -0.00076195 4.3472e+05 2024-05-08 09:20:22,784 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.162088 Performance: 64.947 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 09:20:29,103 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 80.449 -26882 8817.4 -35699 -35699 -0.00041907 -0.00055241 -0.00049527 4.3491e+05 2024-05-08 09:20:44,637 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.156869 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 09:20:58,228 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 79.517 -26900 8715.2 -35615 -35615 -0.00034288 -0.00024763 -0.00050003 4.3515e+05 2024-05-08 09:21:14,589 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.155359 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 09:21:20,339 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 80.355 -26879 8807 -35686 -35686 -0.00034288 -0.00064766 -0.00049527 4.3537e+05 2024-05-08 09:21:36,529 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.155413 Performance: 64.954 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:21:42,340 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 78.924 -27018 8650.2 -35668 -35668 -0.00033335 -0.00080005 -5.7146e-05 4.3558e+05 2024-05-08 09:21:58,513 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.159976 Performance: 64.959 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 09:22:05,072 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 79.754 -27071 8741.1 -35812 -35812 -0.00034288 -0.00015239 -9.5243e-05 4.3581e+05 2024-05-08 09:22:21,099 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.162445 Performance: 64.964 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 09:22:27,344 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 79.76 -27195 8741.8 -35937 -35937 -0.00030478 -0.00053336 -7.6195e-05 4.3596e+05 2024-05-08 09:22:43,127 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.165202 Performance: 64.970 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 09:22:48,787 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 80.177 -27050 8787.5 -35838 -35838 -0.00027144 -0.00060956 -0.00052384 4.3623e+05 2024-05-08 09:23:04,504 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.157285 Performance: 64.976 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 09:24:22,261 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 80.3 -26845 8801 -35646 -35646 -0.00045717 -0.00034288 -0.00013334 4.3646e+05 2024-05-08 09:24:57,607 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.144738 Performance: 64.873 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:26:20,274 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 80.894 -26955 8866.1 -35821 -35821 -0.00013334 -0.00053336 -0.00016191 4.3665e+05 2024-05-08 09:26:35,433 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.136469 Performance: 64.788 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 09:27:28,987 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 79.912 -26959 8758.4 -35717 -35717 -0.00034288 -0.00055956 -0.00020954 4.3685e+05 2024-05-08 09:27:49,189 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.153077 Performance: 64.732 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 09:28:31,329 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 80.46 -26935 8818.5 -35753 -35753 -0.00076195 -0.00053336 -0.00026668 4.3705e+05 2024-05-08 09:28:49,445 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.139053 Performance: 64.693 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 09:30:03,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 79.234 -27203 8684.2 -35887 -35887 -0.00047622 0 -0.00026668 4.3721e+05 2024-05-08 09:30:25,364 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.155476 Performance: 64.611 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 09:31:14,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 80.423 -26975 8814.5 -35790 -35790 -0.00015239 -0.00049527 -0.00081909 4.3744e+05 2024-05-08 09:32:41,759 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.137866 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 09:33:32,852 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 80.135 -26774 8782.9 -35557 -35557 9.5243e-06 -0.0007429 -0.00041907 4.3769e+05 2024-05-08 09:33:48,148 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.143359 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 09:35:05,823 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 79.935 -26913 8761 -35674 -35674 -0.00041907 -0.00053336 -0.0003905 4.379e+05 2024-05-08 09:35:20,977 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.159911 Performance: 64.358 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 09:35:58,542 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 78.585 -27005 8613 -35619 -35619 -0.00026668 -0.00073337 -0.00013334 4.3813e+05 2024-05-08 09:36:14,968 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.159125 Performance: 64.327 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 09:36:52,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 79.416 -27020 8704.1 -35724 -35724 -0.00038574 -0.0007429 -0.00069052 4.3835e+05 2024-05-08 09:37:08,034 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.151854 Performance: 64.296 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 09:37:39,254 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 80.127 -26963 8782.1 -35745 -35745 -0.00040002 -0.00079052 -0.00017144 4.3853e+05 2024-05-08 09:37:56,742 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.147204 Performance: 64.271 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 09:38:37,918 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 80.793 -26920 8855 -35775 -35775 -0.00068575 -0.00011429 -0.00057146 4.3876e+05 2024-05-08 09:39:04,657 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.146790 Performance: 64.223 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 09:39:23,931 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 79.353 -26980 8697.1 -35677 -35677 -0.00011429 -0.00037145 -0.0006667 4.3901e+05 2024-05-08 09:39:40,408 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.164279 Performance: 64.213 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 09:40:52,188 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 78.986 -27171 8656.9 -35828 -35828 -0.00026668 -7.6195e-05 -0.00062861 4.3919e+05 2024-05-08 09:41:10,669 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.158326 Performance: 64.139 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 09:42:44,171 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 81.028 -26855 8880.7 -35735 -35735 -0.00038097 -0.00033335 -0.00028573 4.394e+05 2024-05-08 09:43:01,965 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.138919 Performance: 64.042 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 09:43:46,634 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 80.537 -26823 8827 -35650 -35650 -0.00060003 -0.00081909 -0.00080005 4.3965e+05 2024-05-08 09:44:01,413 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.150116 Performance: 64.005 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:44:13,708 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 79.996 -27204 8767.7 -35971 -35971 -0.00019049 -0.00045717 -0.00045717 4.3987e+05 2024-05-08 09:44:34,633 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.139781 Performance: 63.997 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:45:27,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 81.046 -27107 8882.7 -35990 -35990 -0.00060956 -0.00072385 -0.000781 4.4008e+05 2024-05-08 09:45:43,065 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.154893 Performance: 63.950 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 09:47:02,404 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 81.079 -26850 8886.4 -35737 -35737 -0.00040955 -0.00040002 -0.00056194 4.4032e+05 2024-05-08 09:47:18,089 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.155998 Performance: 63.872 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 09:47:57,082 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 80.302 -26807 8801.1 -35608 -35608 -0.00043812 -0.00028573 -0.00055241 4.4049e+05 2024-05-08 09:48:13,052 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.161249 Performance: 63.840 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 09:49:45,179 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 79.467 -26886 8709.7 -35595 -35595 -0.00034288 -0.00051431 -0.00049527 4.4075e+05 2024-05-08 09:50:00,883 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.149454 Performance: 63.748 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 09:51:19,304 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 79.7 -27040 8735.2 -35775 -35775 -0.00060956 -0.00068575 -0.00085719 4.4092e+05 2024-05-08 09:51:35,302 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.146810 Performance: 63.671 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 09:53:25,635 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 80.339 -26999 8805.3 -35804 -35804 -0.00053336 -0.00077147 -0.00057146 4.4109e+05 2024-05-08 09:53:48,498 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.159472 Performance: 63.551 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:56:04,428 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 79.363 -27122 8698.3 -35821 -35821 -0.00055241 -0.00049527 -0.00036193 4.4131e+05 2024-05-08 09:57:19,025 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.157623 Performance: 63.345 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 10:00:44,867 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 81.559 -26774 8939 -35713 -35713 -0.00045717 -0.00091434 -0.00015239 4.4151e+05 2024-05-08 10:01:00,215 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.149207 Performance: 63.128 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 10:02:41,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 81.35 -26801 8916 -35717 -35717 -0.00063813 -0.00040955 -7.6195e-05 4.4173e+05 2024-05-08 10:03:21,279 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.150968 Performance: 63.001 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 10:06:03,817 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 79.966 -26999 8764.4 -35763 -35763 -0.00036193 -0.00071433 -0.0007429 4.4195e+05 2024-05-08 10:07:03,047 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.145336 Performance: 62.787 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 10:09:40,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 80.553 -27012 8828.8 -35841 -35841 -0.00049527 -0.00049527 -0.00068575 4.4215e+05 2024-05-08 10:09:55,663 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.186330 Performance: 62.627 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 10:10:59,727 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 81.024 -26881 8880.3 -35761 -35761 -0.0003905 -0.00072385 -0.00068575 4.4237e+05 2024-05-08 10:11:14,989 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.141900 Performance: 62.571 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 10:12:14,792 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 78.824 -27182 8639.2 -35821 -35821 -0.00045717 -0.00072861 -0.00089529 4.4255e+05 2024-05-08 10:12:58,288 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.147390 Performance: 62.488 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 10:14:06,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 78.792 -27048 8635.7 -35683 -35683 -0.00040002 -3.8097e-05 -0.0007048 4.4279e+05 2024-05-08 10:14:26,278 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.154079 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 10:15:57,953 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 79.928 -26881 8760.2 -35641 -35641 -0.00041907 -0.00017144 -0.00060956 4.43e+05 2024-05-08 10:16:16,794 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.155388 Performance: 62.333 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 10:17:31,376 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 79.661 -26972 8731 -35703 -35703 0.00016191 -0.00046431 -0.00038574 4.432e+05 2024-05-08 10:17:47,022 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.154066 Performance: 62.265 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 10:19:05,470 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 80.245 -27101 8794.9 -35895 -35895 -0.00029525 -0.00091434 -0.00038097 4.4336e+05 2024-05-08 10:19:49,184 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.150813 Performance: 62.163 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 10:21:31,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 80.663 -26892 8840.8 -35733 -35733 -0.00034288 -0.00060956 -0.00044764 4.4359e+05 2024-05-08 10:22:04,086 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.152467 Performance: 62.048 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 10:23:08,431 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 80.973 -26957 8874.7 -35832 -35832 -0.00013334 -0.00055717 -0.00030478 4.4383e+05 2024-05-08 10:23:44,121 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.163488 Performance: 61.971 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 10:25:36,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 79.696 -26841 8734.8 -35576 -35576 -0.00053336 -5.7146e-05 -0.00022382 4.4405e+05 2024-05-08 10:25:54,067 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.151890 Performance: 61.862 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 10:27:03,287 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 79.979 -26753 8765.7 -35519 -35519 0.00019049 -0.0007048 -0.00028573 4.4428e+05 2024-05-08 10:27:18,785 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.149556 Performance: 61.802 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 10:28:55,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 80.051 -26925 8773.7 -35699 -35699 -0.00068575 -0.0006667 -0.00033811 4.4446e+05 2024-05-08 10:29:14,053 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.152970 Performance: 61.709 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 10:31:11,900 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 79.75 -26873 8740.7 -35614 -35614 -0.00056194 -0.00041907 -0.00041907 4.4471e+05 2024-05-08 10:31:38,212 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.136861 Performance: 61.587 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 10:33:04,577 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 80.086 -26832 8777.6 -35609 -35609 -0.00034288 -0.00077623 -0.00026668 4.4493e+05 2024-05-08 10:33:58,650 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.149812 Performance: 61.469 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 10:36:30,994 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 80.607 -26784 8834.7 -35618 -35618 -0.0004286 -0.00036193 -3.8097e-05 4.4513e+05 2024-05-08 10:36:46,291 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.153396 Performance: 61.323 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 10:37:43,467 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 79.778 -26926 8743.7 -35669 -35669 -0.00041907 -0.00049527 -0.00040002 4.4533e+05 2024-05-08 10:38:39,129 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.143643 Performance: 61.235 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 10:39:25,535 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 80.364 -26918 8808 -35726 -35726 -0.00038097 -0.000781 -0.00059051 4.4555e+05 2024-05-08 10:39:40,632 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.164981 Performance: 61.200 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 10:39:51,458 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 79.524 -26973 8715.9 -35688 -35688 0.00025716 -3.8097e-05 -0.00026668 4.4577e+05 2024-05-08 10:40:12,184 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.159924 Performance: 61.197 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 10:40:21,562 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 79.129 -26948 8672.6 -35620 -35620 0.00013334 -0.00040002 -0.00087624 4.46e+05 2024-05-08 10:40:36,997 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.156700 Performance: 61.200 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 10:40:44,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 79.506 -27040 8714 -35754 -35754 -0.00047622 -0.00080005 -0.00059051 4.4621e+05 2024-05-08 10:40:59,639 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.159969 Performance: 61.206 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 10:41:05,239 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 81.662 -26890 8950.2 -35840 -35840 -0.00022858 -7.6195e-05 -0.00030478 4.4642e+05 2024-05-08 10:41:20,892 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.151446 Performance: 61.213 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 10:41:26,407 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 79.91 -27236 8758.2 -35995 -35995 -0.00049527 -0.00034288 -0.00091434 4.4658e+05 2024-05-08 10:41:41,439 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.151323 Performance: 61.221 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 10:41:46,469 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 80.307 -26763 8801.8 -35565 -35565 -0.00032383 -0.00080957 -0.00061908 4.469e+05 2024-05-08 10:42:01,672 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.149345 Performance: 61.229 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 10:42:06,834 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 79.6 -26955 8724.3 -35679 -35679 -0.00030478 -0.00068575 -0.00032383 4.471e+05 2024-05-08 10:42:22,166 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.157502 Performance: 61.237 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 10:42:33,253 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 80.095 -26915 8778.5 -35694 -35694 -0.00032383 -5.7146e-05 -0.00050479 4.4731e+05 2024-05-08 10:42:48,641 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.163584 Performance: 61.239 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 10:42:54,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 79.746 -26926 8740.3 -35667 -35667 -0.00023811 -0.00049527 -0.0006667 4.4753e+05 2024-05-08 10:43:11,861 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.145415 Performance: 61.244 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 10:43:17,872 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 79.567 -27171 8720.7 -35892 -35892 -0.00080005 -0.00032383 -0.00043812 4.4771e+05 2024-05-08 10:43:32,981 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.152499 Performance: 61.252 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 10:43:39,158 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 79.919 -26953 8759.2 -35712 -35712 -0.00048098 -0.00063813 -0.00068575 4.4793e+05 2024-05-08 10:43:56,659 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.160065 Performance: 61.256 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 10:44:02,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 79.596 -26850 8723.8 -35574 -35574 -0.00049527 -0.00050003 -0.00051908 4.4814e+05 2024-05-08 10:44:17,823 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.152854 Performance: 61.264 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 10:44:23,108 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 80.261 -27036 8796.7 -35833 -35833 -0.00026668 -0.00015239 -0.00041907 4.4831e+05 2024-05-08 10:44:38,219 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.162133 Performance: 61.272 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 10:44:44,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 80.613 -26917 8835.3 -35753 -35753 -0.00028573 -0.00038097 -0.00019049 4.4857e+05 2024-05-08 10:44:59,023 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.151283 Performance: 61.279 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 10:45:04,555 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 80.042 -26945 8772.7 -35718 -35718 -0.0006667 -0.00053336 -0.00046669 4.4876e+05 2024-05-08 10:45:20,622 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.146099 Performance: 61.286 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 10:45:26,543 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 79.896 -27181 8756.7 -35938 -35938 -0.00030478 -0.00028573 -0.00060956 4.4893e+05 2024-05-08 10:45:42,043 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.144890 Performance: 61.293 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 10:45:47,701 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 79.928 -27040 8760.2 -35800 -35800 -0.00022858 -0.00060956 9.5243e-06 4.4918e+05 2024-05-08 10:46:03,857 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.148862 Performance: 61.300 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 10:46:09,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 79.476 -27009 8710.7 -35719 -35719 -0.00026668 -0.00027144 -0.00036193 4.4943e+05 2024-05-08 10:46:25,509 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.148345 Performance: 61.307 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 10:46:29,487 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 80.265 -26901 8797.2 -35698 -35698 -0.0003143 -0.00054289 -0.00045717 4.4964e+05 2024-05-08 10:46:47,244 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.153794 Performance: 61.313 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 10:46:53,461 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 80.652 -26953 8839.6 -35793 -35793 -0.00054289 -0.00051431 -0.00053336 4.4986e+05 2024-05-08 10:47:09,236 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.157183 Performance: 61.320 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 10:47:14,848 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 79.656 -27114 8730.4 -35845 -35845 -0.00058099 -0.00032383 -5.7146e-05 4.5007e+05 2024-05-08 10:47:30,371 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.162575 Performance: 61.327 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 10:47:35,230 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 79.317 -27099 8693.3 -35792 -35792 -0.00030478 -0.00062861 2.8573e-05 4.5025e+05 2024-05-08 10:47:51,047 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.167248 Performance: 61.335 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 10:47:56,651 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 80.527 -26780 8825.9 -35606 -35606 -0.00032383 -0.00060956 -0.00040002 4.5051e+05 2024-05-08 10:48:12,210 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.159538 Performance: 61.342 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 10:48:17,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 79.714 -27202 8736.8 -35938 -35938 -0.00036193 -0.00069528 -0.00062861 4.5067e+05 2024-05-08 10:48:33,138 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.159415 Performance: 61.349 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 10:48:36,959 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 79.488 -26815 8712 -35526 -35526 -0.00026668 -7.6195e-05 -0.00020477 4.5094e+05 2024-05-08 10:48:54,006 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.160730 Performance: 61.357 ns/day 0.391 hours/ns 3.551 steps/s 2024-05-08 10:48:59,513 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 79.176 -27060 8677.8 -35737 -35737 -0.00041907 -0.00057146 -0.00030478 4.5113e+05 2024-05-08 10:49:14,801 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.153956 Performance: 61.365 ns/day 0.391 hours/ns 3.551 steps/s 2024-05-08 10:49:20,106 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 78.358 -27245 8588.1 -35833 -35833 -0.00072385 -0.00060956 -0.00038574 4.5136e+05 2024-05-08 10:49:35,551 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.154510 Performance: 61.372 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 10:49:41,281 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 79.894 -27003 8756.5 -35759 -35759 -0.00038097 -0.00027621 -0.00060956 4.5157e+05 2024-05-08 10:49:56,618 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.158258 Performance: 61.379 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 10:50:03,837 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 80.567 -26994 8830.2 -35824 -35824 -0.00041907 -0.00053336 -0.00076195 4.5177e+05 2024-05-08 10:50:19,074 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.156544 Performance: 61.385 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 10:50:26,040 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 80.111 -26969 8780.3 -35750 -35750 -0.00053336 -0.00013334 -0.00017144 4.5197e+05 2024-05-08 10:50:41,314 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.159559 Performance: 61.391 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 10:50:48,263 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 78.959 -27210 8654 -35864 -35864 -0.00020001 -9.5243e-05 -0.00048574 4.5214e+05 2024-05-08 10:51:04,151 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.162820 Performance: 61.397 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 10:51:08,743 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 79.208 -27108 8681.2 -35789 -35789 -7.6195e-05 -3.8097e-05 -0.00038097 4.5235e+05 2024-05-08 10:51:24,098 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.156633 Performance: 61.405 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 10:51:29,344 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 79.862 -26836 8753 -35589 -35589 3.8097e-05 -0.0007429 -0.00049527 4.5257e+05 2024-05-08 10:51:45,102 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.161500 Performance: 61.413 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 10:51:50,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 81.414 -26648 8923.1 -35571 -35571 -0.00041907 -0.0007548 -6.667e-05 4.5278e+05 2024-05-08 10:52:05,763 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.191543 Performance: 61.420 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 10:52:14,213 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 80.911 -26734 8867.9 -35602 -35602 -0.00053336 -0.00028573 -0.00025716 4.53e+05 2024-05-08 10:52:32,834 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.156770 Performance: 61.421 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 10:52:38,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 78.793 -27164 8635.9 -35800 -35800 -0.00034288 -0.00064766 -0.00062861 4.5319e+05 2024-05-08 10:52:54,082 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.159410 Performance: 61.429 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 10:53:01,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 79.676 -27054 8732.6 -35786 -35786 -0.00045717 -0.00050479 -0.00061432 4.5344e+05 2024-05-08 10:53:17,506 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.150804 Performance: 61.433 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 10:53:23,275 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 80.043 -26897 8772.8 -35669 -35669 -0.00036193 -0.00040002 -0.00032383 4.5365e+05 2024-05-08 10:53:38,451 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.154685 Performance: 61.441 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 10:53:49,228 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 79.78 -27000 8744 -35744 -35744 -0.00055241 -0.0007429 -0.0001381 4.5388e+05 2024-05-08 10:54:04,345 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.159340 Performance: 61.443 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 10:54:09,643 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 80.052 -27104 8773.8 -35878 -35878 -0.0003143 -0.00068575 -0.0007048 4.5406e+05 2024-05-08 10:54:25,683 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.191558 Performance: 61.450 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 10:54:31,759 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 80.162 -27138 8785.8 -35923 -35923 -0.00040478 -0.00051431 -0.00050479 4.543e+05 2024-05-08 10:54:47,375 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.155087 Performance: 61.457 ns/day 0.391 hours/ns 3.557 steps/s 2024-05-08 10:54:52,830 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 80.393 -26840 8811.2 -35651 -35651 0 -0.00046669 -0.00027621 4.5454e+05 2024-05-08 10:55:10,690 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.155309 Performance: 61.462 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 10:55:15,632 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 79.604 -26883 8724.6 -35607 -35607 -0.00026668 -0.00080957 -0.00013334 4.5475e+05 2024-05-08 10:55:31,040 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.160848 Performance: 61.469 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 10:55:36,268 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 80.942 -26822 8871.3 -35694 -35694 -0.00045717 -0.00013334 -0.00013334 4.5496e+05 2024-05-08 10:55:51,600 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.160488 Performance: 61.477 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 10:56:02,853 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 80.244 -27051 8794.8 -35846 -35846 -0.00041907 -0.00076195 -9.5243e-05 4.5514e+05 2024-05-08 10:56:17,888 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.157129 Performance: 61.479 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 10:56:22,957 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 80.311 -26998 8802.2 -35800 -35800 0.00022858 -0.00051431 -0.00072385 4.5535e+05 2024-05-08 10:56:38,008 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.154289 Performance: 61.487 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 10:56:43,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 80.346 -27032 8806 -35838 -35838 -0.00045717 -0.00059051 -0.00038097 4.556e+05 2024-05-08 10:56:59,295 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.152888 Performance: 61.494 ns/day 0.390 hours/ns 3.559 steps/s 2024-05-08 10:57:04,860 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 79.873 -27181 8754.2 -35935 -35935 -0.00053336 -0.00024763 -0.0007429 4.5579e+05 2024-05-08 10:57:20,591 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.153836 Performance: 61.501 ns/day 0.390 hours/ns 3.559 steps/s 2024-05-08 10:57:23,737 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 79.121 -27135 8671.7 -35806 -35806 -0.00037145 -0.00046907 -0.00038097 4.5602e+05 2024-05-08 10:57:41,340 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.154629 Performance: 61.509 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 10:57:46,527 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 79.102 -27141 8669.7 -35810 -35810 -0.00049527 -0.00083814 -0.00068575 4.562e+05 2024-05-08 10:58:01,719 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.155720 Performance: 61.517 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 10:58:07,796 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 79.441 -27055 8706.9 -35761 -35761 -0.00025716 -0.00058099 -0.00053336 4.5643e+05 2024-05-08 10:58:23,443 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.158456 Performance: 61.523 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 10:58:29,401 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 80.586 -26924 8832.4 -35756 -35756 -0.00048574 -0.00057146 -0.0003905 4.5665e+05 2024-05-08 10:58:45,034 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.164427 Performance: 61.530 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 10:58:50,943 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 79.59 -26952 8723.2 -35675 -35675 -0.00028573 -0.00037145 -0.00060956 4.5684e+05 2024-05-08 10:59:06,162 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.152488 Performance: 61.537 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 10:59:11,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 78.945 -27221 8652.5 -35873 -35873 -0.00041907 -0.00018096 -0.00047622 4.5705e+05 2024-05-08 10:59:27,498 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.149692 Performance: 61.544 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 10:59:32,880 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 79.195 -27091 8679.9 -35771 -35771 -0.00060956 -0.00019049 -0.00054289 4.5732e+05 2024-05-08 10:59:48,063 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.159372 Performance: 61.552 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 10:59:53,725 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 80.859 -27039 8862.2 -35901 -35901 -0.00032383 -0.00042383 -0.0007048 4.5751e+05 2024-05-08 11:00:09,166 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.158010 Performance: 61.559 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 11:00:15,132 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 79.944 -27199 8762 -35961 -35961 -0.00030478 -0.00062861 -0.00064766 4.5766e+05 2024-05-08 11:00:30,407 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.156373 Performance: 61.566 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 11:00:36,020 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 79.214 -26984 8682 -35666 -35666 -0.00034288 -0.00012382 -0.00050479 4.579e+05 2024-05-08 11:00:51,644 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.154747 Performance: 61.573 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 11:00:55,431 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 79.974 -26883 8765.3 -35648 -35648 -0.00030478 -0.00087624 -0.0007048 4.5813e+05 2024-05-08 11:01:12,484 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.155412 Performance: 61.580 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 11:01:18,650 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 80.48 -26751 8820.7 -35571 -35571 -7.6195e-05 -0.00024763 -0.00057146 4.5835e+05 2024-05-08 11:01:34,424 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.159158 Performance: 61.586 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 11:01:47,882 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 80.803 -26825 8856.1 -35681 -35681 -0.00045717 -0.0006048 -0.00026668 4.5852e+05 2024-05-08 11:02:03,634 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.151483 Performance: 61.585 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 11:02:08,927 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 82.099 -26613 8998.1 -35611 -35611 -0.00015239 -0.00049527 -0.00015239 4.5874e+05 2024-05-08 11:02:24,654 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.152862 Performance: 61.592 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 11:02:31,012 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 80.919 -26813 8868.8 -35681 -35681 -1.9049e-05 -0.00020954 -0.00064766 4.5897e+05 2024-05-08 11:02:47,127 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.153899 Performance: 61.598 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 11:02:53,556 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 79.762 -27052 8742 -35794 -35794 -0.00053336 -4.286e-05 -0.00030478 4.5912e+05 2024-05-08 11:03:09,524 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.148736 Performance: 61.604 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 11:03:15,514 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 80.545 -26876 8827.8 -35704 -35704 -0.00047622 1.9049e-05 -0.00053336 4.5938e+05 2024-05-08 11:03:31,862 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.153361 Performance: 61.610 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 11:03:37,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 80.433 -26913 8815.6 -35729 -35729 -0.00028573 -0.00041907 -0.00026668 4.5959e+05 2024-05-08 11:03:52,904 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.154654 Performance: 61.617 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 11:03:59,121 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 79.537 -27119 8717.3 -35836 -35836 -5.7146e-05 1.9049e-05 -0.0002524 4.5975e+05 2024-05-08 11:04:15,790 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.148016 Performance: 61.622 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 11:04:22,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 79.911 -27092 8758.3 -35850 -35850 -0.00025716 -0.00071433 -0.00083814 4.5996e+05 2024-05-08 11:04:38,178 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.159537 Performance: 61.628 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 11:04:44,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 79.867 -26760 8753.6 -35513 -35513 -0.00047622 -0.00045717 -0.00019049 4.602e+05 2024-05-08 11:05:00,384 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.137200 Performance: 61.634 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 11:05:06,235 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 80.568 -26774 8830.4 -35604 -35604 -0.00021906 -1.9049e-05 -0.00015239 4.6045e+05 2024-05-08 11:05:24,141 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.144026 Performance: 61.638 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 11:05:33,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 78.988 -27067 8657.1 -35724 -35724 -0.00034288 -7.6195e-05 -0.00059051 4.6065e+05 2024-05-08 11:05:49,545 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.157771 Performance: 61.641 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 11:05:55,272 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 81.636 -26733 8947.4 -35680 -35680 -0.00083814 -0.00055241 -0.00051431 4.6088e+05 2024-05-08 11:06:11,339 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.152035 Performance: 61.647 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:06:20,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 80.113 -27076 8780.5 -35857 -35857 -0.00041907 -0.00062861 -0.00063813 4.611e+05 2024-05-08 11:06:36,303 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.146116 Performance: 61.650 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:06:43,286 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 79.778 -27038 8743.8 -35782 -35782 -0.00034288 -8.5719e-05 -0.00064766 4.6127e+05 2024-05-08 11:06:59,004 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.153795 Performance: 61.656 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:07:26,080 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 80.631 -27053 8837.2 -35890 -35890 -0.00049527 -0.00038097 -0.00011429 4.615e+05 2024-05-08 11:07:41,459 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.156696 Performance: 61.641 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 11:07:48,127 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 79.933 -27066 8760.7 -35827 -35827 -0.00053336 -0.00062861 -0.00043812 4.6169e+05 2024-05-08 11:08:05,054 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.150341 Performance: 61.645 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 11:08:12,191 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 80.625 -26727 8836.6 -35563 -35563 -0.00071671 -0.00012382 -0.00072385 4.6197e+05 2024-05-08 11:08:29,197 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.155263 Performance: 61.649 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:08:44,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 81.575 -26732 8940.7 -35673 -35673 -0.00043812 -0.00057146 -0.00030954 4.6214e+05 2024-05-08 11:08:59,947 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.166757 Performance: 61.647 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:09:07,357 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 79.917 -27073 8759 -35832 -35832 -0.00043812 -0.00059051 -0.00041907 4.6232e+05 2024-05-08 11:09:25,246 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.162764 Performance: 61.649 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:09:32,637 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 79.935 -26878 8760.9 -35639 -35639 -0.00053336 -0.00051431 -0.00011429 4.6259e+05 2024-05-08 11:09:48,614 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.158871 Performance: 61.654 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:09:54,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 79.616 -27144 8726 -35870 -35870 -0.00027621 -0.00064766 -0.00083814 4.6278e+05 2024-05-08 11:10:10,143 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.157914 Performance: 61.661 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 11:10:16,165 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 80.256 -26975 8796.2 -35771 -35771 -0.00025716 -0.00053336 -0.00059051 4.6302e+05 2024-05-08 11:10:31,483 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.162832 Performance: 61.668 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 11:10:38,761 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 80.543 -27015 8827.6 -35843 -35843 -0.00019049 -0.00021906 -9.5243e-05 4.6319e+05 2024-05-08 11:10:56,049 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.152111 Performance: 61.671 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 11:11:02,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 79.976 -27032 8765.5 -35797 -35797 -0.00039526 -0.00064766 -0.00019049 4.6344e+05 2024-05-08 11:11:18,799 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.151341 Performance: 61.676 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 11:11:26,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 79.785 -27003 8744.5 -35748 -35748 -0.0003524 -0.00020954 -0.0006667 4.6365e+05 2024-05-08 11:11:41,759 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.157410 Performance: 61.681 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 11:11:51,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 79.947 -26901 8762.3 -35664 -35664 -0.00046669 -0.00053336 -0.00046669 4.6393e+05 2024-05-08 11:12:07,233 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.164898 Performance: 61.684 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 11:12:14,213 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 79.011 -27100 8659.7 -35760 -35760 -0.00045717 -0.00089529 -6.667e-05 4.641e+05 2024-05-08 11:12:29,771 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.161157 Performance: 61.690 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 11:12:38,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 81.724 -26710 8957 -35667 -35667 -0.00047622 -0.00030478 -0.0003524 4.6434e+05 2024-05-08 11:12:53,171 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.150852 Performance: 61.694 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 11:12:57,463 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 80.31 -26934 8802 -35736 -35736 -0.00053336 -0.00049527 -0.00040002 4.6453e+05 2024-05-08 11:13:14,683 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.149254 Performance: 61.701 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 11:13:21,500 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 79.313 -27157 8692.9 -35850 -35850 -0.00045717 -0.00049527 -0.00043812 4.6471e+05 2024-05-08 11:13:37,147 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.152394 Performance: 61.706 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 11:13:41,338 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 80.007 -26957 8768.9 -35726 -35726 -0.00023335 -0.00045717 -0.00072385 4.6496e+05 2024-05-08 11:13:59,162 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.160716 Performance: 61.713 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 11:14:05,144 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 80.027 -26999 8771 -35770 -35770 -0.00045717 -0.00081909 -0.00059051 4.6519e+05 2024-05-08 11:14:21,383 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.157710 Performance: 61.718 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 11:14:26,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 81.055 -26884 8883.7 -35767 -35767 7.6195e-05 -0.00075957 -0.00061908 4.6541e+05 2024-05-08 11:14:43,117 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.164869 Performance: 61.725 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 11:14:48,691 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 79.953 -27082 8763 -35845 -35845 -0.00041907 -0.00047622 -0.00020954 4.6563e+05 2024-05-08 11:15:04,125 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.159546 Performance: 61.732 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 11:15:09,544 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 79.796 -26930 8745.8 -35675 -35675 -0.00053336 -0.00019049 -0.000781 4.6583e+05 2024-05-08 11:15:26,362 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.157125 Performance: 61.738 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 11:15:33,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 79.796 -27002 8745.8 -35747 -35747 -0.00034288 -0.00041907 -0.00029525 4.6604e+05 2024-05-08 11:15:48,944 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.163297 Performance: 61.743 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 11:15:56,407 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 80.291 -26995 8800 -35795 -35795 -0.00057146 -0.00059051 -0.00049527 4.6622e+05 2024-05-08 11:16:13,194 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.166863 Performance: 61.747 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 11:16:19,394 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 80.317 -26661 8802.9 -35464 -35464 -8.5719e-05 -0.00049527 -0.00019049 4.6646e+05 2024-05-08 11:16:34,610 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.160370 Performance: 61.753 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 11:16:39,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 80.527 -26805 8825.8 -35631 -35631 0.00034288 -0.00053336 -0.00037621 4.6666e+05 2024-05-08 11:16:55,462 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.163799 Performance: 61.761 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 11:17:00,044 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 80.088 -26885 8777.8 -35663 -35663 0.00020954 -0.00023335 -0.00036193 4.6685e+05 2024-05-08 11:17:17,035 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.152903 Performance: 61.767 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 11:17:23,759 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 81.377 -26879 8919 -35798 -35798 -0.00038097 -0.00055241 -0.00058099 4.6706e+05 2024-05-08 11:17:39,187 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.164050 Performance: 61.773 ns/day 0.389 hours/ns 3.575 steps/s 2024-05-08 11:17:44,198 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 82.384 -26781 9029.4 -35810 -35810 -0.00032383 -0.00083814 -0.00019049 4.6727e+05 2024-05-08 11:17:59,771 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.163620 Performance: 61.780 ns/day 0.388 hours/ns 3.575 steps/s 2024-05-08 11:18:04,623 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 80.92 -27064 8868.9 -35933 -35933 -0.00040002 -0.00017144 -0.00062861 4.6749e+05 2024-05-08 11:18:21,559 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.166810 Performance: 61.787 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 11:18:27,725 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 80.368 -27134 8808.4 -35943 -35943 -0.00034288 -0.00069528 -0.00051431 4.6771e+05 2024-05-08 11:18:42,469 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.162025 Performance: 61.794 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 11:18:48,367 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 80.381 -26981 8809.9 -35791 -35791 -0.00028573 -0.00038097 -0.00080005 4.6793e+05 2024-05-08 11:19:03,579 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.154755 Performance: 61.801 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 11:19:07,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 79.542 -27041 8717.8 -35759 -35759 -0.00049527 -0.00023811 -0.00019049 4.6816e+05 2024-05-08 11:19:24,595 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.167881 Performance: 61.808 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 11:19:31,072 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 80.202 -26966 8790.2 -35757 -35757 -0.00060003 -0.00022858 -0.00068575 4.6835e+05 2024-05-08 11:19:46,281 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.157127 Performance: 61.814 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 11:19:53,476 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 80.886 -26773 8865.2 -35638 -35638 -0.00030478 -0.00055717 -0.00043812 4.6856e+05 2024-05-08 11:20:08,890 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.156458 Performance: 61.819 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 11:20:16,291 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 80.872 -26894 8863.6 -35757 -35757 -0.00030478 -0.00038097 -0.00040955 4.6879e+05 2024-05-08 11:20:33,509 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.162487 Performance: 61.823 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 11:20:40,693 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 80.16 -27104 8785.6 -35889 -35889 -0.00055241 -0.00045717 -3.8097e-05 4.6899e+05 2024-05-08 11:20:56,377 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.150121 Performance: 61.828 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 11:21:02,010 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 79.791 -26790 8745.2 -35535 -35535 -0.00052384 -0.00085719 -0.00040002 4.6925e+05 2024-05-08 11:21:19,314 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.148092 Performance: 61.833 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 11:21:25,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 80.515 -27016 8824.6 -35840 -35840 -0.00041907 -0.00041907 -0.00064766 4.6944e+05 2024-05-08 11:21:39,987 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.144582 Performance: 61.840 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 11:21:48,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 80.893 -26843 8866 -35709 -35709 -0.00022858 -3.8097e-05 -0.00049527 4.6969e+05 2024-05-08 11:22:04,183 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.152598 Performance: 61.844 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 11:22:13,963 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 80.534 -26952 8826.6 -35778 -35778 -0.00041907 -0.00049527 -0.00036193 4.6989e+05 2024-05-08 11:22:29,588 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.154213 Performance: 61.847 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 11:22:40,803 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 78.968 -27136 8655 -35791 -35791 -0.00014287 -0.0007048 -0.00050479 4.7012e+05 2024-05-08 11:22:56,040 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.142441 Performance: 61.848 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 11:23:03,817 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 80.713 -26972 8846.3 -35818 -35818 -0.00053336 -0.00040002 -0.00052384 4.7033e+05 2024-05-08 11:23:19,891 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.149418 Performance: 61.852 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 11:23:27,211 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 79.844 -27080 8751 -35831 -35831 -7.6195e-05 -7.6195e-05 -1.9049e-05 4.7053e+05 2024-05-08 11:23:42,913 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.158781 Performance: 61.857 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 11:23:48,063 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 81.284 -26619 8908.9 -35527 -35527 -0.00044764 -0.00076195 -0.00040002 4.7078e+05 2024-05-08 11:24:03,393 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.145256 Performance: 61.865 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 11:24:08,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 80.316 -26921 8802.7 -35724 -35724 -0.00026668 -0.00030478 -0.00034288 4.7098e+05 2024-05-08 11:24:24,421 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.143821 Performance: 61.871 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 11:24:30,405 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 80.728 -26896 8847.9 -35744 -35744 -0.00067623 -0.0007429 -0.00013334 4.7121e+05 2024-05-08 11:24:46,480 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.159364 Performance: 61.877 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 11:24:52,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 79.525 -26976 8716 -35692 -35692 -0.00041907 -0.00041907 -0.00023811 4.7143e+05 2024-05-08 11:25:10,106 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.172539 Performance: 61.882 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 11:25:17,204 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 79.937 -26984 8761.2 -35745 -35745 -0.00046669 -3.8097e-05 -5.7146e-05 4.7162e+05 2024-05-08 11:25:33,162 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.158808 Performance: 61.887 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 11:25:39,348 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 78.732 -26980 8629.2 -35610 -35610 -0.00041907 -0.00034288 -0.00091434 4.7184e+05 2024-05-08 11:25:55,794 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.175775 Performance: 61.892 ns/day 0.388 hours/ns 3.582 steps/s 2024-05-08 11:26:02,007 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 79.912 -27120 8758.5 -35878 -35878 -0.00038097 -4.7622e-05 -0.00069528 4.7203e+05 2024-05-08 11:26:17,738 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.170998 Performance: 61.898 ns/day 0.388 hours/ns 3.582 steps/s 2024-05-08 11:26:23,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 79.908 -26903 8758 -35661 -35661 -0.00022858 -0.00043812 -0.00064766 4.7221e+05 2024-05-08 11:26:38,982 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.161326 Performance: 61.905 ns/day 0.388 hours/ns 3.582 steps/s 2024-05-08 11:26:44,753 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 80.032 -26960 8771.6 -35732 -35732 -0.00041907 -0.00060956 -0.00017144 4.7242e+05 2024-05-08 11:27:00,547 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.158316 Performance: 61.911 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:27:07,505 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 79.985 -26990 8766.4 -35756 -35756 -0.00059051 -0.00072385 -0.00045717 4.726e+05 2024-05-08 11:27:23,530 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.171831 Performance: 61.916 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:27:34,108 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 79.506 -26870 8713.9 -35584 -35584 -0.00045717 -0.0006667 1.9049e-05 4.7283e+05 2024-05-08 11:27:49,479 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.153564 Performance: 61.918 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:28:10,094 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 79.367 -26955 8698.7 -35653 -35653 -0.00041907 -0.00017144 -0.00019049 4.7301e+05 2024-05-08 11:28:26,444 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.153874 Performance: 61.909 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:28:34,028 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 81.664 -26617 8950.4 -35567 -35567 -0.00038097 -0.00068575 -0.00057146 4.7329e+05 2024-05-08 11:28:49,290 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.155089 Performance: 61.914 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:29:00,766 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 79.906 -27034 8757.8 -35792 -35792 -0.00036193 -0.00064766 -0.00026668 4.7342e+05 2024-05-08 11:29:16,884 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.166992 Performance: 61.914 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:29:21,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 80.407 -26792 8812.7 -35605 -35605 -0.00034288 -0.00025716 -0.00022858 4.737e+05 2024-05-08 11:29:37,115 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.151289 Performance: 61.922 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 11:29:41,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 80.225 -27003 8792.8 -35796 -35796 -0.00057146 -0.00043812 -0.00053336 4.7386e+05 2024-05-08 11:29:59,023 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.142986 Performance: 61.928 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 11:30:04,606 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 80.955 -26734 8872.7 -35607 -35607 -0.00026668 -1.9049e-05 -0.00053336 4.7414e+05 2024-05-08 11:30:20,789 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.153404 Performance: 61.934 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 11:30:31,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 80.98 -26893 8875.5 -35769 -35769 -0.00051431 -0.00038097 -0.00026668 4.7432e+05 2024-05-08 11:30:48,118 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.147278 Performance: 61.934 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 11:30:54,791 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 79.95 -26957 8762.6 -35720 -35720 -0.00057146 -0.0006667 -0.00022858 4.7453e+05 2024-05-08 11:31:10,957 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.162329 Performance: 61.940 ns/day 0.387 hours/ns 3.584 steps/s 2024-05-08 11:31:18,502 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 79.723 -27039 8737.8 -35777 -35777 -0.00041907 -0.00052384 -0.00068575 4.7473e+05 2024-05-08 11:31:33,775 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.153683 Performance: 61.945 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 11:31:43,965 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 80.587 -26846 8832.4 -35678 -35678 -0.00049527 -0.00020954 -0.00079052 4.7497e+05 2024-05-08 11:31:59,400 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.162739 Performance: 61.947 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 11:32:08,240 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 81.049 -26785 8883.1 -35668 -35668 -0.00045717 -0.00041907 -0.00030478 4.7516e+05 2024-05-08 11:32:23,649 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.167453 Performance: 61.951 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 11:32:30,288 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 79.777 -26849 8743.7 -35593 -35593 -0.00049527 -0.00050479 -0.00022858 4.7538e+05 2024-05-08 11:32:46,329 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.161147 Performance: 61.956 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 11:32:52,674 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 80.249 -27022 8795.4 -35818 -35818 -3.8097e-05 -0.00015239 -0.0007048 4.7558e+05 2024-05-08 11:33:08,576 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.164181 Performance: 61.961 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 11:33:16,838 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 80.054 -27052 8774 -35826 -35826 0.00013334 -0.00057146 -0.00057146 4.7579e+05 2024-05-08 11:33:32,920 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.176727 Performance: 61.965 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 11:33:41,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 80.732 -27073 8848.4 -35922 -35922 -0.00040955 -0.00038097 -0.00080005 4.7601e+05 2024-05-08 11:33:57,021 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.155634 Performance: 61.969 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 11:34:04,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 79.83 -26923 8749.5 -35672 -35672 -0.00026668 -7.6195e-05 -0.00068575 4.7623e+05 2024-05-08 11:34:20,303 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.153705 Performance: 61.973 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 11:34:26,407 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 80.157 -27016 8785.3 -35801 -35801 -0.00040002 -0.00062861 -0.00055241 4.7643e+05 2024-05-08 11:34:42,602 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.168759 Performance: 61.979 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 11:34:49,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 79.395 -27131 8701.8 -35833 -35833 -0.00055241 -0.00026668 -0.00076195 4.7663e+05 2024-05-08 11:35:04,353 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.160524 Performance: 61.985 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 11:35:11,555 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 80.077 -26871 8776.6 -35648 -35648 -0.00036193 -9.5243e-05 -0.00045717 4.7685e+05 2024-05-08 11:35:27,205 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.160792 Performance: 61.990 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 11:35:33,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 79.503 -26962 8713.7 -35676 -35676 -0.00055241 -5.7146e-05 -0.00043812 4.7706e+05 2024-05-08 11:35:50,177 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.154263 Performance: 61.995 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 11:35:56,328 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 80.645 -27046 8838.8 -35885 -35885 -0.00026668 -0.00053336 -0.000781 4.7726e+05 2024-05-08 11:36:11,566 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.161095 Performance: 62.001 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 11:36:20,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 79.302 -27129 8691.6 -35820 -35820 -0.00060956 -0.00075242 -0.00036193 4.775e+05 2024-05-08 11:36:35,806 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.167664 Performance: 62.005 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 11:36:41,062 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 80.075 -27019 8776.3 -35795 -35795 -0.0007429 -0.00015239 -0.0001762 4.7771e+05 2024-05-08 11:36:56,720 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.158194 Performance: 62.012 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 11:37:01,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 80.88 -26927 8864.5 -35792 -35792 -0.00022858 -0.00062861 -0.00053336 4.7793e+05 2024-05-08 11:37:17,390 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.150557 Performance: 62.019 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 11:37:29,357 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 79.425 -27109 8705.1 -35814 -35814 -0.00055241 -0.00064766 -0.00015239 4.7814e+05 2024-05-08 11:37:49,030 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.159300 Performance: 62.015 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 11:37:55,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 79.174 -26993 8677.6 -35671 -35671 -0.00024763 -0.00050479 9.5243e-06 4.7835e+05 2024-05-08 11:38:10,393 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.164838 Performance: 62.022 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 11:38:18,074 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 80.083 -26716 8777.2 -35493 -35493 -0.00073337 -0.00083814 -0.00047622 4.7856e+05 2024-05-08 11:38:32,842 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.166844 Performance: 62.027 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 11:38:36,548 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 80.276 -27018 8798.3 -35816 -35816 -0.00055241 -0.00026668 -0.00060956 4.7869e+05 2024-05-08 11:38:53,226 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.156271 Performance: 62.034 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 11:38:58,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 80.153 -26971 8784.9 -35756 -35756 -0.00051431 -0.0007429 -0.00060003 4.7893e+05 2024-05-08 11:39:12,301 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.139095 Performance: 62.043 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 11:39:18,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 80.636 -26719 8837.8 -35557 -35557 -0.00032383 -0.0007048 -0.00020954 4.7917e+05 2024-05-08 11:39:35,633 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.162362 Performance: 62.048 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 11:39:43,522 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 80.48 -26881 8820.7 -35701 -35701 -0.00060956 -0.00041907 -0.00038097 4.7936e+05 2024-05-08 11:39:59,174 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.154005 Performance: 62.052 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 11:40:04,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 79.679 -26959 8732.9 -35692 -35692 -0.00060956 -7.6195e-05 -0.00030478 4.7955e+05 2024-05-08 11:40:19,972 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.151700 Performance: 62.059 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 11:40:24,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 79.613 -26870 8725.7 -35595 -35595 3.8097e-05 -0.0007429 -0.00076195 4.7977e+05 2024-05-08 11:40:41,453 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.142303 Performance: 62.065 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 11:40:47,093 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 79.982 -26829 8766.1 -35595 -35595 -0.00056194 -0.00059051 -0.00087624 4.8005e+05 2024-05-08 11:41:03,085 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.148486 Performance: 62.071 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 11:41:08,916 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 81.08 -26906 8886.4 -35792 -35792 -0.00034288 -0.0007048 -0.0007048 4.8023e+05 2024-05-08 11:41:24,464 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.145655 Performance: 62.078 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 11:41:31,030 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 79.763 -26859 8742.2 -35601 -35601 -0.00049527 -0.00021906 -0.00051908 4.8045e+05 2024-05-08 11:41:47,124 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.155500 Performance: 62.083 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 11:41:58,409 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 81.208 -26810 8900.5 -35710 -35710 -0.00045717 3.8097e-05 -0.00076195 4.8066e+05 2024-05-08 11:42:14,210 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.151614 Performance: 62.084 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 11:42:18,487 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 78.956 -27156 8653.7 -35809 -35809 -0.00040955 -0.00060956 -0.00059051 4.8083e+05 2024-05-08 11:42:35,435 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.164853 Performance: 62.090 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 11:42:40,558 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 80.024 -27153 8770.7 -35924 -35924 -0.00051431 -0.00055241 -0.00046669 4.8099e+05 2024-05-08 11:42:56,212 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.160071 Performance: 62.097 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 11:43:01,927 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 81.043 -27001 8882.4 -35883 -35883 -0.00045717 -0.00057146 -0.00064766 4.8119e+05 2024-05-08 11:43:16,933 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.157603 Performance: 62.104 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 11:43:23,190 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 80.384 -26932 8810.2 -35742 -35742 3.8097e-05 -0.0006667 -0.00041907 4.8141e+05 2024-05-08 11:43:38,223 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.155281 Performance: 62.111 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 11:43:44,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 79.262 -27028 8687.3 -35715 -35715 -0.00045717 -0.00053336 -0.0006667 4.8165e+05 2024-05-08 11:43:59,974 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.155096 Performance: 62.117 ns/day 0.386 hours/ns 3.595 steps/s 2024-05-08 11:44:06,073 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 79.395 -27044 8701.8 -35746 -35746 -0.00033811 -0.00085719 -3.8097e-05 4.8182e+05 2024-05-08 11:44:21,662 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.159440 Performance: 62.123 ns/day 0.386 hours/ns 3.595 steps/s 2024-05-08 11:44:26,179 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 81.807 -26795 8966.2 -35762 -35762 -0.00043812 -0.00081909 -0.00049527 4.8208e+05 2024-05-08 11:44:42,173 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.154589 Performance: 62.130 ns/day 0.386 hours/ns 3.595 steps/s 2024-05-08 11:44:46,541 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 80.436 -27067 8815.9 -35883 -35883 -0.00040002 -0.00019049 -3.8097e-05 4.8224e+05 2024-05-08 11:45:04,078 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.139319 Performance: 62.136 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 11:45:14,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 79.223 -27047 8682.9 -35730 -35730 -0.00056194 -0.00019049 -0.00075242 4.8252e+05 2024-05-08 11:45:30,554 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.149515 Performance: 62.137 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 11:45:36,737 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 81.104 -27063 8889.1 -35953 -35953 -0.00030478 -0.0007429 -0.00072385 4.8275e+05 2024-05-08 11:45:53,944 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.155924 Performance: 62.141 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 11:46:00,121 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 80.59 -27037 8832.7 -35870 -35870 -0.00034288 -0.00017144 -0.00072385 4.8298e+05 2024-05-08 11:46:16,128 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.156615 Performance: 62.147 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 11:46:24,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 80.555 -26843 8828.9 -35672 -35672 -0.00025716 -0.00037621 -0.0007048 4.832e+05 2024-05-08 11:46:39,768 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.149557 Performance: 62.151 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 11:46:47,372 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 80.853 -26810 8861.6 -35671 -35671 -5.7146e-05 -0.00032383 -0.00073814 4.8342e+05 2024-05-08 11:47:03,240 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.154767 Performance: 62.155 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 11:47:10,385 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 78.704 -27089 8626.1 -35715 -35715 0.00020954 -0.00076195 -0.00022858 4.8365e+05 2024-05-08 11:47:26,728 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.145192 Performance: 62.160 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 11:47:33,639 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 80.579 -26945 8831.5 -35777 -35777 -0.00024763 -0.00055717 -0.00022858 4.8382e+05 2024-05-08 11:47:49,780 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.141605 Performance: 62.164 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 11:47:55,750 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 80.201 -26832 8790.2 -35623 -35623 -0.00015239 -0.00072385 -0.00044764 4.8409e+05 2024-05-08 11:48:11,698 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.154033 Performance: 62.170 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 11:48:18,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 80.88 -26920 8864.6 -35784 -35784 -0.00050479 -0.00026668 -0.00081909 4.8426e+05 2024-05-08 11:48:34,900 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.138440 Performance: 62.175 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 11:48:42,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 81.246 -26815 8904.7 -35720 -35720 -0.00053336 -0.00049527 -0.00053336 4.8445e+05 2024-05-08 11:48:59,142 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.164716 Performance: 62.178 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 11:49:06,131 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 80.095 -26885 8778.5 -35663 -35663 -8.5719e-05 -0.00038097 -0.00068575 4.8469e+05 2024-05-08 11:49:22,681 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.150639 Performance: 62.182 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 11:49:28,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 79.741 -26921 8739.7 -35660 -35660 -0.00038097 -0.00071433 -0.00022858 4.849e+05 2024-05-08 11:49:44,096 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.147126 Performance: 62.189 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 11:49:49,851 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 80.8 -26866 8855.7 -35722 -35722 -0.00045717 -0.00030478 -0.00083814 4.8506e+05 2024-05-08 11:50:05,600 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.159290 Performance: 62.195 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 11:50:11,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 80.71 -26901 8845.9 -35747 -35747 -0.00041907 -0.00087624 -0.00026668 4.8527e+05 2024-05-08 11:50:27,445 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.150962 Performance: 62.201 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 11:50:35,432 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 79.964 -26984 8764.1 -35748 -35748 -0.00032859 -0.00053336 -0.00076195 4.855e+05 2024-05-08 11:50:51,170 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.148509 Performance: 62.205 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 11:50:57,659 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 80.103 -26909 8779.4 -35688 -35688 -0.00018096 -0.00059051 -0.00057146 4.8573e+05 2024-05-08 11:51:13,395 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.159644 Performance: 62.210 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 11:51:21,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 80.284 -26981 8799.2 -35781 -35781 -0.00028573 -0.00034288 -0.00034288 4.8595e+05 2024-05-08 11:51:37,213 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.150622 Performance: 62.214 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 11:51:48,367 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 79.891 -27076 8756.1 -35832 -35832 -0.00043336 -0.00013334 -0.00062861 4.8615e+05 2024-05-08 11:52:04,255 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.154301 Performance: 62.215 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 11:52:10,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 79.406 -27085 8703 -35788 -35788 -0.00038097 -7.6195e-05 -9.5243e-05 4.8636e+05 2024-05-08 11:52:25,851 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.155930 Performance: 62.221 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 11:52:32,087 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 80.01 -27090 8769.2 -35859 -35859 -0.00034288 -0.00024763 -0.0007429 4.8657e+05 2024-05-08 11:52:46,705 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.158253 Performance: 62.227 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 11:52:53,314 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 79.873 -26926 8754.1 -35680 -35680 -0.00037145 -0.00024763 -0.00019049 4.868e+05 2024-05-08 11:53:10,701 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.146120 Performance: 62.231 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 11:53:19,079 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 79.981 -26878 8766 -35644 -35644 -0.00011429 -0.00053336 -0.00045717 4.8704e+05 2024-05-08 11:53:34,605 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.158916 Performance: 62.235 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:53:40,632 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 79.58 -26922 8722 -35644 -35644 -0.00059051 -0.00011429 -0.0007048 4.8722e+05 2024-05-08 11:53:55,574 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.142703 Performance: 62.242 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:54:05,455 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 79.623 -26930 8726.8 -35657 -35657 -0.0004286 -0.00062861 -0.00041907 4.8746e+05 2024-05-08 11:54:23,272 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.148567 Performance: 62.242 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:54:29,257 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 80.29 -26935 8799.9 -35735 -35735 -0.00051431 -0.00088576 -0.00053336 4.8768e+05 2024-05-08 11:54:50,461 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.155772 Performance: 62.242 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:54:55,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 79.327 -26789 8694.4 -35484 -35484 -0.00030478 9.5243e-05 -0.00060956 4.879e+05 2024-05-08 11:55:14,323 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.151576 Performance: 62.246 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:55:21,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 80.978 -26897 8875.3 -35772 -35772 -0.00058099 -0.00057146 -0.00060956 4.8805e+05 2024-05-08 11:55:37,266 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.149744 Performance: 62.251 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 11:55:44,499 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 79.885 -27060 8755.5 -35815 -35815 -0.00043812 -0.00060956 -0.00073337 4.8828e+05 2024-05-08 11:56:03,426 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.150358 Performance: 62.252 ns/day 0.386 hours/ns 3.603 steps/s 2024-05-08 11:56:12,108 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 81.239 -26836 8903.9 -35740 -35740 -0.00046669 -4.286e-05 -0.0006667 4.8851e+05 2024-05-08 11:56:27,389 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.159585 Performance: 62.256 ns/day 0.386 hours/ns 3.603 steps/s 2024-05-08 11:56:34,332 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 80.552 -26846 8828.6 -35675 -35675 -0.00053336 -0.00034288 -0.00043812 4.8873e+05 2024-05-08 11:56:52,517 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.169724 Performance: 62.259 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 11:57:00,284 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 80.26 -26840 8796.5 -35636 -35636 -0.00051431 -0.00064766 -0.00030478 4.8896e+05 2024-05-08 11:57:15,996 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.164359 Performance: 62.263 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 11:57:21,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 79.298 -27053 8691.2 -35744 -35744 5.7146e-05 -0.00017144 -0.00026668 4.8911e+05 2024-05-08 11:57:36,864 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.161248 Performance: 62.270 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 11:57:45,500 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 79.761 -27000 8741.9 -35741 -35741 -0.00042383 -0.00040955 -0.00025716 4.8933e+05 2024-05-08 11:58:00,718 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.159837 Performance: 62.273 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 11:58:07,192 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 79.92 -26921 8759.4 -35680 -35680 -0.00049527 -0.00057146 -0.00030478 4.8955e+05 2024-05-08 11:58:22,735 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.156174 Performance: 62.279 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 11:58:28,022 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 79.084 -27054 8667.7 -35721 -35721 -0.00011429 -0.00061908 -0.00076195 4.897e+05 2024-05-08 11:58:44,138 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.162812 Performance: 62.285 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 11:58:50,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 79.019 -27253 8660.6 -35914 -35914 -0.00038097 -0.00026668 -0.00049288 4.8989e+05 2024-05-08 11:59:05,597 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.172997 Performance: 62.291 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 11:59:13,511 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 79.299 -27260 8691.3 -35952 -35952 -0.00030478 -0.00080005 -0.00032383 4.9007e+05 2024-05-08 11:59:28,148 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.153777 Performance: 62.296 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 11:59:34,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 80.793 -26943 8855.1 -35798 -35798 -0.00038097 -0.00053336 -0.00076195 4.9033e+05 2024-05-08 11:59:49,379 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.149828 Performance: 62.303 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 11:59:54,781 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 79.156 -26906 8675.6 -35582 -35582 -0.00050479 -0.00019049 -0.00053336 4.9058e+05 2024-05-08 12:00:09,909 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.156216 Performance: 62.310 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 12:00:16,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 80.119 -27048 8781.1 -35829 -35829 -0.00034288 -0.00020001 -0.00083814 4.9075e+05 2024-05-08 12:00:31,822 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.145412 Performance: 62.315 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 12:00:38,980 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 79.268 -27069 8687.9 -35757 -35757 -0.00053336 -0.00045717 -0.00041907 4.9099e+05 2024-05-08 12:00:54,782 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.153364 Performance: 62.320 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 12:01:00,358 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 80.479 -26876 8820.6 -35697 -35697 -0.00064766 -0.00041907 -0.00049527 4.9117e+05 2024-05-08 12:01:15,576 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.154157 Performance: 62.327 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 12:01:22,695 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 80.074 -26815 8776.2 -35591 -35591 -0.00040955 0 -0.0007429 4.9137e+05 2024-05-08 12:01:37,511 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.164297 Performance: 62.333 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 12:01:44,165 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 80.314 -27016 8802.5 -35819 -35819 -0.00049527 -0.00034288 -0.00024763 4.9154e+05 2024-05-08 12:01:59,657 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.154281 Performance: 62.338 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 12:02:05,276 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 79.699 -27041 8735.1 -35776 -35776 -0.00076195 -0.00013334 -0.00040002 4.9174e+05 2024-05-08 12:02:21,136 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.158003 Performance: 62.344 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 12:02:26,815 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 79.3 -26997 8691.4 -35688 -35688 -0.00043812 -0.00072385 -0.00020001 4.9193e+05 2024-05-08 12:02:42,552 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.166861 Performance: 62.350 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 12:02:48,227 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 80.329 -26908 8804.1 -35712 -35712 -0.00030478 -0.00083814 -0.00053336 4.9214e+05 2024-05-08 12:03:04,537 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.156687 Performance: 62.356 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 12:03:11,593 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 79.158 -27220 8675.8 -35895 -35895 -0.00047622 -0.00085719 -0.00059527 4.9232e+05 2024-05-08 12:03:27,256 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.150894 Performance: 62.361 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 12:03:34,925 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 80.809 -27008 8856.8 -35865 -35865 -0.00050479 -0.00038097 -0.00083814 4.9255e+05 2024-05-08 12:03:50,345 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.167870 Performance: 62.365 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 12:04:00,610 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 79.11 -27232 8670.6 -35903 -35903 -0.0003524 -0.00041907 -0.00026668 4.9276e+05 2024-05-08 12:04:16,647 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.153283 Performance: 62.367 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 12:04:23,963 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 80.022 -26987 8770.5 -35758 -35758 -0.00051431 -0.00051431 -0.00063813 4.9299e+05 2024-05-08 12:04:39,994 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.152899 Performance: 62.371 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 12:04:46,273 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 79.733 -27001 8738.8 -35740 -35740 -0.00041907 -0.00053336 -0.00026668 4.932e+05 2024-05-08 12:05:03,581 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.163763 Performance: 62.375 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 12:05:10,433 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 80.054 -26839 8774 -35613 -35613 -0.00057146 -0.00053336 -0.00049527 4.9342e+05 2024-05-08 12:05:26,728 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.151459 Performance: 62.379 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 12:05:32,888 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 79.368 -26891 8698.9 -35589 -35589 -0.00036193 -0.00072385 -0.00047622 4.9363e+05 2024-05-08 12:05:48,544 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.155862 Performance: 62.385 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 12:05:54,477 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 80.832 -26762 8859.2 -35621 -35621 -0.00017144 -0.00038097 -0.00052384 4.9384e+05 2024-05-08 12:06:13,461 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.154406 Performance: 62.388 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 12:06:19,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 81.476 -26742 8929.9 -35672 -35672 -0.00016191 -0.00047622 -0.00045717 4.9408e+05 2024-05-08 12:06:34,760 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.145121 Performance: 62.394 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 12:06:45,547 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 79.88 -27033 8754.9 -35788 -35788 -0.00050479 -0.0007429 -0.00040002 4.9428e+05 2024-05-08 12:07:01,107 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.157857 Performance: 62.395 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 12:07:05,924 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 80.166 -26850 8786.3 -35637 -35637 -0.00038097 -0.00041907 -0.00049527 4.9453e+05 2024-05-08 12:07:20,919 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.148914 Performance: 62.403 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 12:07:26,494 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 80.695 -26913 8844.2 -35758 -35758 -0.00053336 -0.00040002 -0.00038097 4.948e+05 2024-05-08 12:07:41,932 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.157576 Performance: 62.409 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 12:07:47,342 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 80.293 -26851 8800.2 -35652 -35652 -0.00053336 -0.00047622 -0.00013334 4.9499e+05 2024-05-08 12:08:02,584 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.162945 Performance: 62.416 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 12:08:08,964 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 81.267 -26787 8907 -35694 -35694 -0.00011429 -0.00045717 -0.00045717 4.9517e+05 2024-05-08 12:08:24,050 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.150922 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 12:08:30,942 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 80.147 -27116 8784.2 -35900 -35900 -0.00040955 -0.00071433 0 4.9536e+05 2024-05-08 12:08:46,224 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.139384 Performance: 62.428 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 12:08:55,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 80.298 -26832 8800.8 -35633 -35633 -0.00051431 -0.00070004 -0.00081909 4.9564e+05 2024-05-08 12:09:10,770 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.157347 Performance: 62.431 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 12:09:16,838 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 81.081 -26936 8886.6 -35822 -35822 -0.00045717 -0.00060003 -0.00019049 4.958e+05 2024-05-08 12:09:31,928 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.145057 Performance: 62.437 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 12:09:41,332 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 80.276 -26960 8798.3 -35758 -35758 -0.00057146 -0.00058099 -0.00033811 4.9603e+05 2024-05-08 12:09:56,330 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.134919 Performance: 62.440 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 12:10:02,732 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 80.162 -27021 8785.8 -35807 -35807 -0.00040002 -0.00014287 -0.00020954 4.9622e+05 2024-05-08 12:10:18,636 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.146457 Performance: 62.445 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 12:10:25,892 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 80.389 -26834 8810.7 -35644 -35644 -0.0003905 -0.0006667 -0.00015239 4.9646e+05 2024-05-08 12:10:41,409 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.143787 Performance: 62.450 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 12:10:47,971 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 79.665 -27060 8731.4 -35791 -35791 -0.00032383 -0.00057146 -0.00057146 4.9665e+05 2024-05-08 12:11:03,880 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.144835 Performance: 62.455 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 12:11:10,904 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 79.942 -26988 8761.8 -35750 -35750 -0.00041907 -0.00059051 -0.00079052 4.9689e+05 2024-05-08 12:11:26,555 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.149027 Performance: 62.460 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 12:11:32,852 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 80.903 -26754 8867.1 -35621 -35621 -0.00057146 -0.00081909 -0.0004286 4.9712e+05 2024-05-08 12:11:48,415 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.158026 Performance: 62.466 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 12:11:54,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 80.169 -26962 8786.6 -35749 -35749 -0.00058099 -0.00062861 -0.00057146 4.9733e+05 2024-05-08 12:12:10,070 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.148680 Performance: 62.471 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 12:12:16,455 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 80.646 -27130 8838.9 -35969 -35969 -0.00038097 -0.00032383 -0.0003143 4.9753e+05 2024-05-08 12:12:35,391 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.156546 Performance: 62.474 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 12:12:43,810 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 80.867 -26965 8863.1 -35828 -35828 -0.00019049 -0.00076195 -0.00046669 4.9779e+05 2024-05-08 12:12:58,508 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.154046 Performance: 62.478 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 12:13:06,726 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 81.883 -26735 8974.5 -35709 -35709 -0.00022858 -0.000781 -0.00017144 4.9805e+05 2024-05-08 12:13:21,883 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.156395 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 12:13:26,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 80.09 -26869 8777.9 -35646 -35646 -0.00045717 -0.00045717 -0.00060956 4.9825e+05 2024-05-08 12:13:41,873 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.158300 Performance: 62.490 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 12:13:49,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 80.297 -27120 8800.7 -35921 -35921 -0.00026668 -0.00049527 -0.00062861 4.984e+05 2024-05-08 12:14:03,956 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.169071 Performance: 62.495 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 12:14:10,388 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 80.685 -26988 8843.2 -35832 -35832 -0.00046669 -0.00072385 -0.00057146 4.9862e+05 2024-05-08 12:14:25,297 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.161253 Performance: 62.501 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 12:14:32,462 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 79.292 -27139 8690.5 -35829 -35829 -0.00030478 -0.00057146 -0.00060956 4.9883e+05 2024-05-08 12:14:47,370 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.141904 Performance: 62.506 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 12:14:52,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 79.275 -27157 8688.6 -35845 -35845 -9.5243e-05 -0.00016191 -0.00049527 4.9905e+05 2024-05-08 12:15:08,941 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.149411 Performance: 62.512 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 12:15:14,665 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 79.753 -27058 8741 -35799 -35799 -0.00073337 -0.00051431 -0.00053336 4.9927e+05 2024-05-08 12:15:31,504 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.156433 Performance: 62.517 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 12:15:38,062 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 80.109 -26910 8780 -35690 -35690 -0.00054765 -0.00091434 -0.00053336 4.9949e+05 2024-05-08 12:15:53,286 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.145524 Performance: 62.523 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 12:16:00,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 80.171 -27054 8786.8 -35841 -35841 -0.00053336 -0.00062861 -0.00045717 4.9968e+05 2024-05-08 12:16:16,840 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.149988 Performance: 62.527 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 12:16:20,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 80.093 -27013 8778.3 -35791 -35791 -0.00053336 -9.5243e-05 -0.00014287 4.9991e+05 2024-05-08 12:16:37,399 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.144703 Performance: 62.534 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 12:16:44,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 80.912 -26913 8868.1 -35781 -35781 -0.00050479 -0.00057146 -0.00011429 5.0015e+05 2024-05-08 12:17:00,152 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.159565 Performance: 62.538 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 12:17:06,340 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 80.686 -26858 8843.3 -35701 -35701 -0.00026668 -0.00079052 -0.00076195 5.0036e+05 2024-05-08 12:17:21,133 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.151704 Performance: 62.545 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 12:17:25,407 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 80.823 -26817 8858.3 -35675 -35675 -0.00024763 -1.9049e-05 -0.00064766 5.0057e+05 2024-05-08 12:17:42,694 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.157580 Performance: 62.551 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 12:17:51,593 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 79.802 -27086 8746.4 -35833 -35833 -0.00049527 -0.00076195 -0.00061908 5.0073e+05 2024-05-08 12:18:06,839 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.152259 Performance: 62.554 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 12:18:12,150 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 80.547 -26884 8828.1 -35712 -35712 -0.00053336 -0.00015239 -0.00080005 5.0097e+05 2024-05-08 12:18:28,686 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.157900 Performance: 62.560 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 12:18:34,687 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 80.429 -26938 8815.1 -35753 -35753 -0.00045717 -0.0007429 -0.00060003 5.0118e+05 2024-05-08 12:18:51,945 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.164974 Performance: 62.564 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 12:18:58,846 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 80.957 -26918 8873 -35791 -35791 -0.00059051 -0.00011429 -0.00057146 5.0139e+05 2024-05-08 12:19:13,974 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.168361 Performance: 62.569 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 12:19:20,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 80.173 -27064 8787 -35851 -35851 -0.00049527 -0.0006048 -0.00056194 5.0157e+05 2024-05-08 12:19:35,985 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.156469 Performance: 62.575 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 12:19:41,192 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 79.827 -26986 8749.1 -35735 -35735 -0.00038574 -1.9049e-05 -0.000781 5.0183e+05 2024-05-08 12:19:56,874 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.160545 Performance: 62.581 ns/day 0.384 hours/ns 3.622 steps/s 2024-05-08 12:20:03,694 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 80.317 -27095 8802.8 -35898 -35898 -0.00045717 -0.00013334 -0.0006667 5.0205e+05 2024-05-08 12:20:19,486 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.170864 Performance: 62.586 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 12:20:23,488 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 79.049 -27131 8663.9 -35795 -35795 -0.00045717 -0.0005667 -0.00062861 5.023e+05 2024-05-08 12:20:40,811 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.166364 Performance: 62.592 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 12:20:47,465 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 80.044 -26821 8772.9 -35594 -35594 -0.00062861 -0.00026668 -4.7622e-05 5.0256e+05 2024-05-08 12:21:02,555 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.156200 Performance: 62.598 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 12:21:07,705 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 80.502 -26954 8823.1 -35777 -35777 -0.00048574 -0.00041907 -0.00022858 5.0273e+05 2024-05-08 12:21:23,100 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.154313 Performance: 62.604 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 12:21:28,947 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 79.879 -27097 8754.8 -35852 -35852 -0.00041907 -0.00017144 -0.00022858 5.0292e+05 2024-05-08 12:21:44,799 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.151817 Performance: 62.610 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 12:21:53,744 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 80.03 -27019 8771.4 -35791 -35791 -0.00060956 -0.00064766 -5.7146e-05 5.032e+05 2024-05-08 12:22:10,060 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.157128 Performance: 62.612 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 12:22:16,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 80.468 -26918 8819.4 -35738 -35738 -0.00045717 -0.00057146 -0.00079528 5.0345e+05 2024-05-08 12:22:34,947 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.163631 Performance: 62.615 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 12:22:41,076 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 79.726 -26918 8738.1 -35656 -35656 0.00030478 -0.00041907 -0.00015239 5.0364e+05 2024-05-08 12:22:56,083 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.156466 Performance: 62.621 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 12:23:01,169 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 79.406 -26982 8702.9 -35685 -35685 -5.7146e-05 -0.00030478 -0.00021906 5.0388e+05 2024-05-08 12:23:17,370 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.146512 Performance: 62.627 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 12:23:25,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 80.394 -26888 8811.3 -35699 -35699 0.00022858 -0.00032383 -0.00083814 5.0408e+05 2024-05-08 12:23:41,543 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.151460 Performance: 62.630 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 12:23:47,967 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 79.595 -27044 8723.7 -35768 -35768 -0.00036193 -0.00010477 -0.00011429 5.0432e+05 2024-05-08 12:24:04,339 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.159064 Performance: 62.635 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 12:24:09,926 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 80.073 -26993 8776.1 -35769 -35769 -0.00043812 -9.5243e-05 -0.00081909 5.0449e+05 2024-05-08 12:24:25,905 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.160439 Performance: 62.641 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 12:24:30,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 80.532 -26897 8826.4 -35723 -35723 -0.00038097 -0.00076195 -0.00028573 5.0471e+05 2024-05-08 12:24:46,526 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.166827 Performance: 62.648 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 12:24:53,065 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 80.59 -26786 8832.8 -35619 -35619 -0.00032383 -0.00049527 -0.00059051 5.0496e+05 2024-05-08 12:25:10,400 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.165684 Performance: 62.651 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 12:25:16,851 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 78.224 -27212 8573.5 -35786 -35786 -0.00041907 -0.00013334 -0.00015239 5.0517e+05 2024-05-08 12:25:32,146 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.159782 Performance: 62.657 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 12:25:39,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 81.207 -26890 8900.4 -35790 -35790 -0.00040955 -0.00057146 -0.00080005 5.0539e+05 2024-05-08 12:25:55,455 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.151616 Performance: 62.661 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 12:26:01,436 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 78.6 -27049 8614.7 -35664 -35664 -0.00051431 -0.00047622 -0.0007429 5.0562e+05 2024-05-08 12:26:17,489 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.149465 Performance: 62.666 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 12:26:21,495 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 80.014 -26970 8769.7 -35740 -35740 -0.00028573 -0.00041907 -0.00030478 5.058e+05 2024-05-08 12:26:39,378 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.159373 Performance: 62.672 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 12:26:44,674 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 80.347 -26744 8806.2 -35550 -35550 -0.00068575 -0.00050479 -0.0004286 5.0605e+05 2024-05-08 12:27:00,859 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.149762 Performance: 62.677 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 12:27:15,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 79.977 -26933 8765.6 -35699 -35699 -0.00045717 -0.00020954 -0.00047622 5.062e+05 2024-05-08 12:27:30,907 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.167346 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 12:27:38,642 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 81.064 -26676 8884.7 -35561 -35561 5.7146e-05 -7.6195e-05 -0.00060956 5.0646e+05 2024-05-08 12:27:54,605 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.167283 Performance: 62.679 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 12:28:00,098 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 78.856 -27098 8642.7 -35740 -35740 -0.00023811 -0.00012382 -0.00032383 5.0661e+05 2024-05-08 12:28:15,968 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.162929 Performance: 62.685 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 12:28:19,929 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 79.622 -27036 8726.6 -35762 -35762 -0.00030478 -0.00083814 -0.00076195 5.0684e+05 2024-05-08 12:28:37,333 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.161934 Performance: 62.691 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 12:28:44,146 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 80.011 -27021 8769.3 -35790 -35790 -0.00028573 -0.00068575 -5.7146e-05 5.0709e+05 2024-05-08 12:29:00,122 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.156444 Performance: 62.695 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 12:29:05,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 80.672 -26942 8841.8 -35784 -35784 -0.00036193 -0.00055241 -0.00013334 5.0729e+05 2024-05-08 12:29:21,095 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.167006 Performance: 62.701 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 12:29:24,962 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 80.439 -27010 8816.2 -35826 -35826 -0.0003143 -0.00015239 -0.00059051 5.0751e+05 2024-05-08 12:29:42,061 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.168741 Performance: 62.708 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 12:29:48,165 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 80.741 -26995 8849.3 -35844 -35844 -0.00033335 -0.0003143 -0.00048574 5.0774e+05 2024-05-08 12:30:03,136 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.170591 Performance: 62.714 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 12:30:07,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 79.875 -27052 8754.5 -35806 -35806 -0.00026668 -0.00038097 -0.00018096 5.0796e+05 2024-05-08 12:30:24,615 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.156417 Performance: 62.720 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 12:30:30,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 80.485 -26970 8821.3 -35792 -35792 -0.00050479 -0.00073337 -0.0006667 5.082e+05 2024-05-08 12:30:45,799 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.175079 Performance: 62.726 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 12:30:51,689 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 79.695 -27113 8734.6 -35848 -35848 -0.00036193 -0.00034288 -0.00058099 5.084e+05 2024-05-08 12:31:06,932 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.164247 Performance: 62.732 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 12:31:11,992 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 79.086 -27106 8668 -35774 -35774 -0.00024763 -0.00013334 -0.00044764 5.086e+05 2024-05-08 12:31:27,528 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.151048 Performance: 62.739 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 12:31:33,721 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 79.521 -27069 8715.6 -35784 -35784 -0.00036193 -0.00022858 -0.00022858 5.0877e+05 2024-05-08 12:31:49,396 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.155917 Performance: 62.744 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 12:31:55,170 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 80.622 -26996 8836.3 -35832 -35832 -0.00055241 -0.00024763 -0.00051431 5.0899e+05 2024-05-08 12:32:10,519 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.148533 Performance: 62.750 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 12:32:16,669 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 81.559 -26883 8938.9 -35822 -35822 -0.00060956 -0.00065718 -0.00038097 5.0921e+05 2024-05-08 12:32:32,398 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.154606 Performance: 62.756 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 12:32:37,453 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 78.838 -26898 8640.8 -35538 -35538 -0.00047622 -0.00038097 -0.00024287 5.0946e+05 2024-05-08 12:32:54,846 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.150026 Performance: 62.760 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 12:33:01,740 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 80.782 -26808 8853.8 -35662 -35662 -0.00041907 -0.00022858 -0.00080005 5.0966e+05 2024-05-08 12:33:17,815 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.147788 Performance: 62.765 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 12:33:23,873 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 80.659 -27022 8840.3 -35862 -35862 -0.00051431 -0.00015239 -3.8097e-05 5.0986e+05 2024-05-08 12:33:39,223 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.141850 Performance: 62.771 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 12:33:47,307 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 80.443 -26859 8816.7 -35675 -35675 -0.00053813 -0.00011429 -4.7622e-06 5.1011e+05 2024-05-08 12:34:02,426 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.150863 Performance: 62.775 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 12:34:10,024 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 80.648 -26780 8839.1 -35619 -35619 -0.00049527 -0.00016191 -0.00064766 5.1029e+05 2024-05-08 12:34:25,499 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.147780 Performance: 62.779 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 12:34:30,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 80.428 -26912 8815 -35727 -35727 -0.00024763 -0.00032383 -0.00068575 5.1052e+05 2024-05-08 12:34:46,277 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.150636 Performance: 62.785 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 12:34:54,777 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 79.867 -26875 8753.6 -35628 -35628 -0.00076195 -0.00041907 -0.00012382 5.1077e+05 2024-05-08 12:35:11,601 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.155421 Performance: 62.788 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 12:35:19,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 79.452 -27003 8708.1 -35711 -35711 -0.00049527 -0.00038097 -5.7146e-05 5.1098e+05 2024-05-08 12:35:34,237 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.147902 Performance: 62.792 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 12:35:39,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 81.258 -26739 8905.9 -35645 -35645 -0.00012382 -0.00087624 -0.0006667 5.1118e+05 2024-05-08 12:35:56,314 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.155904 Performance: 62.797 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 12:36:04,096 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 79.745 -27144 8740.1 -35884 -35884 -0.00076195 -7.6195e-05 -0.00015239 5.1139e+05 2024-05-08 12:36:19,975 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.143382 Performance: 62.801 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 12:36:25,730 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 80.962 -26722 8873.5 -35596 -35596 -0.00026668 -0.00068575 -0.00040002 5.1162e+05 2024-05-08 12:36:41,904 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.161177 Performance: 62.806 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 12:36:48,293 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 79.769 -27123 8742.8 -35866 -35866 -0.00018096 -0.00068575 -9.5243e-05 5.1185e+05 2024-05-08 12:37:03,460 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.147429 Performance: 62.812 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 12:37:09,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 80.227 -26880 8792.9 -35673 -35673 0.00011429 -0.00057146 -0.00052384 5.1209e+05 2024-05-08 12:37:25,474 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.152107 Performance: 62.817 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 12:37:32,441 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 79.384 -27173 8700.5 -35874 -35874 -0.00037145 -0.0007048 -0.00036193 5.1229e+05 2024-05-08 12:37:48,108 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.163315 Performance: 62.822 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 12:37:53,732 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 80.948 -26655 8872 -35527 -35527 -0.00028573 -0.00044764 -0.00053336 5.1254e+05 2024-05-08 12:38:10,140 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.150940 Performance: 62.827 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 12:38:16,935 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 79.129 -27133 8672.6 -35806 -35806 -0.00021906 -0.00049527 -0.00060003 5.1272e+05 2024-05-08 12:38:32,497 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.162285 Performance: 62.832 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 12:38:38,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 80.177 -26926 8787.5 -35714 -35714 -0.00045717 -0.00043812 -0.00046669 5.1296e+05 2024-05-08 12:38:55,871 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.164217 Performance: 62.836 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 12:39:01,382 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 79.799 -27106 8746.1 -35852 -35852 -0.00026668 -0.00053336 -0.00047622 5.1315e+05 2024-05-08 12:39:17,895 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.163310 Performance: 62.841 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 12:39:25,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 78.45 -27180 8598.3 -35778 -35778 -0.00028573 -0.00011429 -0.00038097 5.1339e+05 2024-05-08 12:39:40,674 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.156435 Performance: 62.846 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 12:39:46,224 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 80.026 -27007 8770.9 -35778 -35778 -0.00030478 -0.00064766 -0.00013334 5.1361e+05 2024-05-08 12:40:03,139 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.155086 Performance: 62.850 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 12:40:09,135 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 81.054 -26926 8883.6 -35810 -35810 -0.00033811 -0.00041907 -0.00083814 5.1382e+05 2024-05-08 12:40:25,674 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.181200 Performance: 62.855 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 12:40:31,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 80.381 -27091 8809.9 -35901 -35901 -0.0004286 -0.00049527 -0.0006667 5.1403e+05 2024-05-08 12:40:47,868 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.158269 Performance: 62.860 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 12:40:54,248 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 80.748 -26872 8850 -35722 -35722 -3.3335e-05 -0.00060003 -7.6195e-05 5.1426e+05 2024-05-08 12:41:09,613 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.158255 Performance: 62.866 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 12:41:15,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 81.243 -26856 8904.4 -35761 -35761 -0.00032383 -0.00060003 -9.5243e-05 5.1447e+05 2024-05-08 12:41:32,902 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.152935 Performance: 62.870 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 12:41:38,545 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 80.848 -26977 8861.1 -35838 -35838 -0.00041907 -0.000781 -0.00068575 5.147e+05 2024-05-08 12:41:54,587 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.152433 Performance: 62.875 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 12:42:01,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 80.229 -26847 8793.2 -35641 -35641 -0.00033335 1.9049e-05 -0.00064766 5.1496e+05 2024-05-08 12:42:17,599 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.159133 Performance: 62.879 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 12:42:23,056 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 80.211 -26885 8791.2 -35676 -35676 -0.00051908 -0.00054289 -0.00030478 5.1515e+05 2024-05-08 12:42:39,193 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.156594 Performance: 62.885 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 12:42:46,269 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 81.566 -26698 8939.7 -35638 -35638 -0.00053336 -0.00049527 -0.0006667 5.154e+05 2024-05-08 12:43:02,156 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.156028 Performance: 62.889 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 12:43:10,104 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 80.886 -26883 8865.2 -35749 -35749 -0.00041907 -0.00049527 -0.00032383 5.1561e+05 2024-05-08 12:43:25,993 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.151445 Performance: 62.893 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 12:43:32,360 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 79.98 -26805 8765.9 -35571 -35571 -0.0003143 -0.00025716 -0.00060956 5.1586e+05 2024-05-08 12:43:48,084 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.144979 Performance: 62.898 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 12:43:52,647 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 80.855 -26934 8861.8 -35796 -35796 -0.00034288 -0.00026668 -0.00080005 5.1606e+05 2024-05-08 12:44:10,864 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.155547 Performance: 62.902 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 12:44:18,841 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 80.28 -26892 8798.8 -35691 -35691 -0.00080005 -0.00057146 -7.6195e-05 5.1626e+05 2024-05-08 12:44:34,421 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.150210 Performance: 62.906 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 12:44:40,745 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 79.66 -27191 8730.8 -35921 -35921 -0.00038097 -0.00045717 -0.00015239 5.1643e+05 2024-05-08 12:44:56,372 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.147008 Performance: 62.911 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 12:45:01,772 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 78.628 -27121 8617.7 -35739 -35739 -0.00022858 -0.00034288 -0.0005667 5.167e+05 2024-05-08 12:45:18,845 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.160394 Performance: 62.916 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 12:45:28,826 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 79.735 -26980 8739 -35719 -35719 -9.0481e-05 -0.00046669 0.00011429 5.1694e+05 2024-05-08 12:45:44,803 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.162821 Performance: 62.917 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 12:45:49,557 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 79.648 -27047 8729.5 -35776 -35776 -0.00030478 -0.000781 -0.00029525 5.171e+05 2024-05-08 12:46:07,981 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.154230 Performance: 62.921 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 12:46:15,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 80.293 -26920 8800.2 -35720 -35720 -0.00017144 -0.00055241 -0.00072385 5.1732e+05 2024-05-08 12:46:31,146 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.149539 Performance: 62.925 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 12:46:34,786 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 78.876 -27040 8644.9 -35685 -35685 -0.00071433 -0.00027621 -0.00076195 5.176e+05 2024-05-08 12:46:52,600 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.155124 Performance: 62.931 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 12:47:05,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 78.532 -27208 8607.2 -35815 -35815 -0.00030478 -0.00019049 -0.00040002 5.1781e+05 2024-05-08 12:47:21,095 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.153882 Performance: 62.930 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 12:47:28,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 79.268 -26986 8687.9 -35674 -35674 -0.00064766 -0.00041907 -0.00018096 5.1802e+05 2024-05-08 12:47:43,569 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.153534 Performance: 62.935 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 12:47:50,361 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 80.734 -26908 8848.6 -35757 -35757 -0.00040002 -0.00019049 -0.00064766 5.1823e+05 2024-05-08 12:48:05,400 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.144508 Performance: 62.940 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 12:48:11,350 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 79.516 -27083 8715 -35798 -35798 -0.00064766 -0.00023811 -0.00064766 5.1842e+05 2024-05-08 12:48:27,269 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.149308 Performance: 62.945 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 12:48:33,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 81.112 -26886 8890 -35776 -35776 -0.00082862 -0.00035716 -0.00016191 5.1866e+05 2024-05-08 12:48:49,811 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.153947 Performance: 62.950 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 12:48:54,629 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 79.293 -27123 8690.7 -35813 -35813 -0.00047622 -0.00053336 -0.00022858 5.1886e+05 2024-05-08 12:49:14,732 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.156224 Performance: 62.952 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 12:49:21,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 79.668 -27019 8731.7 -35750 -35750 -0.00034288 -0.00076195 -0.00072385 5.1911e+05 2024-05-08 12:49:38,100 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.147578 Performance: 62.956 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 12:49:45,133 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 79.507 -26993 8714.1 -35708 -35708 -0.00037145 -0.00051431 -0.00038097 5.1928e+05 2024-05-08 12:50:01,706 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.148138 Performance: 62.960 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 12:50:10,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 80.75 -26933 8850.3 -35784 -35784 -0.00045717 -0.00088576 -0.00020954 5.1947e+05 2024-05-08 12:50:25,434 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.141625 Performance: 62.963 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 12:50:30,567 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 80.449 -26826 8817.3 -35644 -35644 0.00022858 -0.00044764 -0.00050479 5.1968e+05 2024-05-08 12:50:48,150 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.148459 Performance: 62.968 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 12:50:59,605 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 79.788 -26858 8744.9 -35603 -35603 -0.00032383 -0.00052384 -0.00034288 5.199e+05 2024-05-08 12:51:15,197 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.159553 Performance: 62.968 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 12:51:20,813 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 80.024 -26815 8770.7 -35586 -35586 -0.00057146 -0.00062861 -0.00064766 5.2016e+05 2024-05-08 12:51:36,112 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.157300 Performance: 62.974 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 12:51:41,771 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 79.928 -26920 8760.2 -35681 -35681 -0.00045717 -0.00011429 -0.00045717 5.2034e+05 2024-05-08 12:51:56,768 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.152064 Performance: 62.981 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 12:52:02,538 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 79.362 -27134 8698.2 -35832 -35832 -0.00040002 -9.5243e-06 -0.0003524 5.2054e+05 2024-05-08 12:52:18,124 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.145331 Performance: 62.986 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 12:52:23,046 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 80.245 -26899 8795 -35694 -35694 -0.0004286 -0.00050479 -0.00048574 5.2079e+05 2024-05-08 12:52:38,192 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.137904 Performance: 62.993 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 12:52:47,258 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 79.058 -26899 8664.9 -35564 -35564 -0.00040955 -0.00041907 -0.0006667 5.2097e+05 2024-05-08 12:53:02,258 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.152799 Performance: 62.997 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 12:53:09,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 79.878 -27053 8754.7 -35807 -35807 -0.00038097 -0.00060956 -0.00045717 5.2118e+05 2024-05-08 12:53:24,584 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.140796 Performance: 63.001 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 12:53:30,743 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 80.419 -26957 8814 -35771 -35771 -0.00011429 -0.00020954 -0.00087624 5.214e+05 2024-05-08 12:53:46,137 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.151438 Performance: 63.007 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 12:53:52,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 80.152 -26953 8784.8 -35738 -35738 -0.00081909 -0.00064766 -0.00065718 5.2163e+05 2024-05-08 12:54:07,299 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.158811 Performance: 63.013 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 12:54:17,192 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 80.136 -26739 8783 -35523 -35523 -0.00053336 -0.00068575 -0.00083814 5.2184e+05 2024-05-08 12:54:32,580 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.147087 Performance: 63.015 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 12:54:39,796 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 79.626 -26942 8727.1 -35669 -35669 -0.00049527 -0.00080005 -0.00076195 5.2203e+05 2024-05-08 12:54:55,212 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.143142 Performance: 63.019 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 12:55:01,944 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 79.439 -26953 8706.6 -35660 -35660 -0.00045717 -0.00069528 -0.00026668 5.2223e+05 2024-05-08 12:55:19,619 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.146586 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 12:55:25,746 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 80.721 -26943 8847.1 -35790 -35790 -0.00038097 -0.00045241 -0.00043812 5.2243e+05 2024-05-08 12:55:41,842 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.154636 Performance: 63.027 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 12:55:49,032 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 79.978 -27163 8765.6 -35929 -35929 -0.00034288 -0.00057146 -0.00080005 5.2268e+05 2024-05-08 12:56:04,947 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.161150 Performance: 63.031 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 12:56:15,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 80.353 -26773 8806.8 -35580 -35580 -6.667e-05 -0.00051431 -0.00053336 5.2291e+05 2024-05-08 12:56:30,713 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.146152 Performance: 63.033 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 12:56:39,820 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 81.129 -26599 8891.8 -35491 -35491 -0.00025716 0 -0.00020954 5.2315e+05 2024-05-08 12:56:57,601 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.150210 Performance: 63.033 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 12:57:02,008 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 80.257 -27086 8796.2 -35882 -35882 -0.00038097 -0.00026668 -0.00080005 5.2334e+05 2024-05-08 12:57:19,104 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.162925 Performance: 63.039 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 12:57:24,964 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 80.657 -26856 8840.1 -35697 -35697 -0.00045717 -0.00049527 -0.0007048 5.2357e+05 2024-05-08 12:57:40,666 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.150520 Performance: 63.044 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 12:57:47,192 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 79.551 -26953 8718.9 -35671 -35671 -0.00025716 -0.00026668 -0.00060956 5.2375e+05 2024-05-08 12:58:02,928 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.149998 Performance: 63.049 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 12:58:12,886 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 80.247 -26890 8795.1 -35685 -35685 -0.00011429 -0.00064766 -0.0003905 5.2402e+05 2024-05-08 12:58:28,272 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.148859 Performance: 63.051 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 12:58:37,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 79.397 -27017 8702 -35719 -35719 -0.00013334 -0.00019049 -0.00026668 5.2425e+05 2024-05-08 12:58:53,291 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.149128 Performance: 63.053 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 12:58:59,933 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 80.104 -26997 8779.5 -35777 -35777 -0.00038097 -0.00043812 -0.00024763 5.245e+05 2024-05-08 12:59:17,434 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.151785 Performance: 63.056 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 12:59:25,094 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 81.323 -26899 8913.1 -35812 -35812 -0.00043812 -0.00057146 -0.00057146 5.2472e+05 2024-05-08 12:59:40,935 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.154576 Performance: 63.060 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 12:59:48,769 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 79.226 -27058 8683.3 -35741 -35741 -0.00049527 -0.00080005 -0.00016191 5.2492e+05 2024-05-08 13:00:04,872 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.152620 Performance: 63.063 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 13:00:10,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 79.451 -26903 8708 -35611 -35611 -0.00057146 -0.00079052 -0.00019049 5.2515e+05 2024-05-08 13:00:26,215 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.164651 Performance: 63.069 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 13:00:32,631 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 80.179 -26811 8787.7 -35599 -35599 -0.0003143 -0.00043812 -0.00041907 5.2536e+05 2024-05-08 13:00:48,406 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.171356 Performance: 63.074 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 13:00:52,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 80.61 -26923 8835 -35758 -35758 -0.00043812 -0.00026668 -0.00028573 5.2556e+05 2024-05-08 13:01:10,838 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.146898 Performance: 63.078 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 13:01:18,556 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 79.257 -26956 8686.6 -35642 -35642 -0.00049527 -0.00017144 -0.00038097 5.2579e+05 2024-05-08 13:01:34,517 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.162220 Performance: 63.082 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:01:41,017 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 80.357 -26887 8807.2 -35694 -35694 -0.00030478 -1.9049e-05 -0.00069052 5.2601e+05 2024-05-08 13:01:56,980 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.154221 Performance: 63.086 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:02:14,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 80.305 -26965 8801.5 -35767 -35767 -0.0003905 -0.00045717 -0.00053336 5.262e+05 2024-05-08 13:02:30,738 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.155185 Performance: 63.080 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 13:02:36,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 78.666 -27313 8621.9 -35935 -35935 -0.00072385 -0.0004286 -6.9052e-05 5.2638e+05 2024-05-08 13:02:52,369 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.161972 Performance: 63.086 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:02:58,539 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 80.53 -26959 8826.2 -35785 -35785 -0.00051431 -0.0003524 -0.00076195 5.266e+05 2024-05-08 13:03:14,706 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.158982 Performance: 63.090 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:03:21,241 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 81.521 -26912 8934.8 -35847 -35847 -0.00060956 -0.00053336 -0.00076195 5.2679e+05 2024-05-08 13:03:37,627 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.157861 Performance: 63.095 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:03:53,587 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 78.056 -27092 8555 -35647 -35647 -0.00036193 -7.6195e-05 -0.00034288 5.2702e+05 2024-05-08 13:04:09,833 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.138150 Performance: 63.090 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:04:16,319 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 79.582 -26775 8722.3 -35497 -35497 -0.00038097 -0.00058099 -0.00030478 5.2722e+05 2024-05-08 13:04:32,095 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.151304 Performance: 63.095 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:04:39,667 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 80.159 -26846 8785.5 -35632 -35632 -0.00040002 -0.00072385 -0.00027621 5.2742e+05 2024-05-08 13:04:55,256 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.154773 Performance: 63.099 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:05:00,812 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 80.379 -26768 8809.6 -35578 -35578 -0.00022858 -0.00030478 -0.00043812 5.2764e+05 2024-05-08 13:05:16,316 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.152876 Performance: 63.105 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:05:22,788 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 80.509 -26846 8823.9 -35670 -35670 -0.00036193 -1.9049e-05 -0.0007429 5.2784e+05 2024-05-08 13:05:38,899 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.150212 Performance: 63.109 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:05:44,685 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 80.245 -26899 8795 -35694 -35694 -0.00024763 -0.00068575 -0.00072385 5.2807e+05 2024-05-08 13:06:00,586 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.148230 Performance: 63.115 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:06:07,477 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 79.684 -27081 8733.5 -35815 -35815 -0.00016191 -0.0007048 -0.00013334 5.2824e+05 2024-05-08 13:06:25,167 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.153627 Performance: 63.117 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 13:06:35,810 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 80.164 -27013 8786 -35799 -35799 -0.00057146 -1.9049e-05 -0.00095243 5.2844e+05 2024-05-08 13:06:52,182 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.149956 Performance: 63.117 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 13:06:57,964 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 81.063 -26926 8884.6 -35811 -35811 -0.00021906 -0.00060956 -0.00038097 5.2863e+05 2024-05-08 13:07:13,768 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.152873 Performance: 63.123 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 13:07:22,584 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 79.459 -27126 8708.8 -35834 -35834 -0.00034288 -0.00022858 -0.00076195 5.2886e+05 2024-05-08 13:07:38,147 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.160132 Performance: 63.126 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 13:07:44,637 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 80.351 -26794 8806.6 -35601 -35601 -0.00046193 -0.00038097 -0.00072385 5.2911e+05 2024-05-08 13:08:00,624 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.159951 Performance: 63.130 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 13:08:06,701 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 79.859 -27155 8752.6 -35908 -35908 -0.00037145 -3.8097e-05 -0.00051431 5.2934e+05 2024-05-08 13:08:22,453 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.165086 Performance: 63.135 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 13:08:31,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 80.298 -27003 8800.8 -35804 -35804 -0.00040002 -0.00040002 -0.00015239 5.2951e+05 2024-05-08 13:08:46,604 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.163607 Performance: 63.138 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 13:08:51,461 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 79.821 -26976 8748.5 -35725 -35725 -0.00055241 -0.00064766 -0.00019049 5.2978e+05 2024-05-08 13:09:07,058 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.148487 Performance: 63.145 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 13:09:12,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 80.432 -26829 8815.4 -35644 -35644 -0.00015239 -0.00015239 -0.00068575 5.2999e+05 2024-05-08 13:09:28,953 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.152617 Performance: 63.150 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 13:09:37,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 79.748 -26922 8740.5 -35663 -35663 -0.00061908 -0.00060956 -0.00057146 5.3021e+05 2024-05-08 13:09:52,884 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.158729 Performance: 63.153 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 13:09:58,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 80.008 -27149 8769 -35918 -35918 -0.00030478 -0.00028573 -0.00038097 5.3041e+05 2024-05-08 13:10:14,604 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.162583 Performance: 63.158 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 13:10:18,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 79.883 -27170 8755.3 -35925 -35925 -0.00033335 -0.00057146 -0.00020954 5.3062e+05 2024-05-08 13:10:35,956 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.160233 Performance: 63.164 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 13:10:43,466 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 80.586 -26833 8832.3 -35665 -35665 -0.00057146 -4.7622e-05 0 5.3091e+05 2024-05-08 13:10:58,571 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.166064 Performance: 63.168 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:11:04,313 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 79.732 -27125 8738.7 -35864 -35864 -0.00049527 -0.00068575 -0.00049527 5.311e+05 2024-05-08 13:11:19,732 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.150442 Performance: 63.174 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:11:26,990 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 79.751 -26903 8740.8 -35644 -35644 -0.00036193 -0.00086672 -0.00039526 5.3136e+05 2024-05-08 13:11:43,266 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.152692 Performance: 63.178 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:11:51,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 80.269 -26864 8797.6 -35662 -35662 -0.0006667 -0.00034288 -0.00048098 5.3154e+05 2024-05-08 13:12:07,192 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.153209 Performance: 63.181 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:12:15,896 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 80.652 -26742 8839.6 -35582 -35582 -0.0003524 -0.00038097 -0.00013334 5.3176e+05 2024-05-08 13:12:30,573 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.142335 Performance: 63.184 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:12:40,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 78.011 -27306 8550.1 -35856 -35856 -0.00053336 -0.00057146 0 5.3194e+05 2024-05-08 13:12:55,973 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.156361 Performance: 63.186 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:13:29,159 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 80.547 -26928 8828.1 -35756 -35756 -0.00026668 -0.00065718 -0.00054289 5.3216e+05 2024-05-08 13:13:44,461 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.157261 Performance: 63.167 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 13:13:54,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 80.489 -27128 8821.7 -35950 -35950 -0.00059051 -0.00072385 -0.0007048 5.3232e+05 2024-05-08 13:14:09,517 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.153129 Performance: 63.169 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:14:21,384 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 79.761 -26895 8742 -35637 -35637 -0.00047622 -0.00053336 -0.00059051 5.3257e+05 2024-05-08 13:14:36,676 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.153024 Performance: 63.169 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:14:44,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 79.626 -26989 8727.1 -35716 -35716 0.00024763 -0.00068575 -0.00072385 5.3281e+05 2024-05-08 13:15:00,071 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.161798 Performance: 63.173 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:15:07,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 80.695 -27032 8844.3 -35876 -35876 -0.00043812 -0.00078576 -0.00087624 5.33e+05 2024-05-08 13:15:22,351 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.154609 Performance: 63.177 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:15:27,844 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 79.893 -27201 8756.3 -35957 -35957 -0.00022858 -0.00081909 -0.00034288 5.3322e+05 2024-05-08 13:15:43,034 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.159813 Performance: 63.183 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:15:49,164 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 79.801 -26832 8746.3 -35579 -35579 -0.0003905 -0.00060003 -0.00053336 5.3346e+05 2024-05-08 13:16:04,983 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.139610 Performance: 63.188 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:16:11,793 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 79.914 -26973 8758.7 -35732 -35732 -0.00043812 -0.00024763 -0.0006667 5.3367e+05 2024-05-08 13:16:27,578 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.154699 Performance: 63.193 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:16:35,252 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 80.355 -26969 8807 -35776 -35776 -0.00032383 0.00024763 -0.0005286 5.339e+05 2024-05-08 13:16:52,096 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.154598 Performance: 63.195 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:17:04,385 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 79.373 -27235 8699.4 -35935 -35935 0 -0.00068575 -0.00060956 5.3409e+05 2024-05-08 13:17:19,813 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.145239 Performance: 63.195 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:17:26,435 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 80.557 -26917 8829.2 -35746 -35746 -0.00037145 -0.00050003 -0.00049527 5.3431e+05 2024-05-08 13:17:42,131 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.143402 Performance: 63.200 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:17:48,134 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 81.893 -26612 8975.5 -35587 -35587 -0.00011905 -0.00057146 -0.000781 5.3458e+05 2024-05-08 13:18:03,919 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.150273 Performance: 63.205 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:18:11,454 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 80.704 -26669 8845.3 -35514 -35514 -0.00041907 -0.00018096 -0.0007429 5.3483e+05 2024-05-08 13:18:26,799 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.143382 Performance: 63.209 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:18:33,311 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 80.338 -26939 8805.2 -35744 -35744 0.00012382 -0.00060956 -0.00022858 5.3498e+05 2024-05-08 13:18:49,320 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.138791 Performance: 63.213 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:18:57,963 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 79.295 -26983 8690.8 -35673 -35673 -0.00026668 -0.00052384 -0.00030478 5.3526e+05 2024-05-08 13:19:13,519 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.146007 Performance: 63.216 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:19:20,382 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 79.573 -26943 8721.3 -35664 -35664 -0.00050003 -0.00068575 -0.00072385 5.3547e+05 2024-05-08 13:19:35,409 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.144581 Performance: 63.221 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:19:45,765 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 80.553 -26833 8828.7 -35662 -35662 -0.00026668 -0.00041907 -0.00060956 5.3569e+05 2024-05-08 13:20:01,443 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.148556 Performance: 63.223 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:20:07,783 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 79.859 -27037 8752.6 -35789 -35789 0 -0.00059051 -0.00049527 5.3585e+05 2024-05-08 13:20:23,730 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.155094 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:20:32,804 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 80.296 -26893 8800.5 -35693 -35693 -0.00036193 -0.00040002 -0.00027621 5.3606e+05 2024-05-08 13:20:48,581 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.144462 Performance: 63.229 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:20:59,465 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 80.259 -26887 8796.4 -35684 -35684 -2.8573e-05 -0.00049527 -0.00057146 5.3631e+05 2024-05-08 13:21:15,028 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.163001 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:21:22,853 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 80.672 -26933 8841.8 -35775 -35775 -0.00047622 -0.00064766 -0.00029525 5.365e+05 2024-05-08 13:21:37,974 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.157246 Performance: 63.234 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:21:44,576 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 80.335 -26971 8804.8 -35775 -35775 -0.00060003 -0.00047622 -0.00077147 5.3672e+05 2024-05-08 13:21:59,743 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.139678 Performance: 63.239 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 13:22:05,389 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 80.993 -26845 8876.9 -35722 -35722 -0.00034288 -0.00058575 -0.00056194 5.3694e+05 2024-05-08 13:22:21,085 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.154218 Performance: 63.245 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 13:22:24,765 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 80.317 -26924 8802.9 -35727 -35727 -0.00028573 -0.00022858 -0.00068575 5.3717e+05 2024-05-08 13:22:42,188 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.153066 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 13:22:47,988 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 79.68 -27185 8733 -35918 -35918 -0.00036193 -0.00060956 -0.00049527 5.3734e+05 2024-05-08 13:23:03,247 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.139534 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:23:13,325 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 80.952 -26837 8872.4 -35709 -35709 -0.00080005 -0.00060956 -0.0006667 5.3761e+05 2024-05-08 13:23:28,237 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.144081 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:23:34,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 81.289 -26556 8909.4 -35465 -35465 -0.00055241 -0.00011429 -0.00053336 5.3783e+05 2024-05-08 13:23:50,092 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.154086 Performance: 63.264 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:23:58,597 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 81.166 -26830 8895.9 -35726 -35726 -0.00055241 -0.00049527 -0.00034288 5.3804e+05 2024-05-08 13:24:14,127 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.165912 Performance: 63.267 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:24:18,430 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 80.368 -26988 8808.5 -35797 -35797 -0.00044764 -0.00087624 -0.000781 5.3829e+05 2024-05-08 13:24:35,169 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.162420 Performance: 63.272 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 13:24:40,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 80.006 -27052 8768.7 -35820 -35820 -0.00057146 -0.00026668 -0.00013334 5.3851e+05 2024-05-08 13:24:56,383 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.159030 Performance: 63.278 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 13:25:01,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 80.387 -26803 8810.6 -35614 -35614 -0.00080005 -0.00033335 -0.00068575 5.3873e+05 2024-05-08 13:25:17,296 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.154587 Performance: 63.284 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 13:25:22,976 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 80.496 -26873 8822.5 -35696 -35696 -7.6195e-05 -0.00057146 -0.00041907 5.3889e+05 2024-05-08 13:25:38,232 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.165755 Performance: 63.290 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 13:25:44,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 79.616 -27125 8726 -35851 -35851 -0.00038097 -0.00076195 -9.5243e-05 5.391e+05 2024-05-08 13:26:00,354 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.149476 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 13:26:08,348 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 80.809 -26818 8856.8 -35674 -35674 -0.00034288 -0.00055241 -0.00015239 5.3936e+05 2024-05-08 13:26:23,799 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.157035 Performance: 63.298 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 13:26:29,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 79.576 -26873 8721.7 -35595 -35595 -0.00016191 -0.00038097 -0.00024763 5.3956e+05 2024-05-08 13:26:46,791 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.154325 Performance: 63.302 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 13:26:53,937 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 80.144 -27020 8783.9 -35804 -35804 -0.00045241 -0.00072385 -0.00011429 5.3974e+05 2024-05-08 13:27:09,459 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.147755 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:27:18,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 79.527 -27004 8716.3 -35720 -35720 -0.00026668 -0.00045717 -0.00022858 5.3997e+05 2024-05-08 13:27:33,975 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.148220 Performance: 63.309 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:27:39,657 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 79.426 -26970 8705.2 -35675 -35675 3.8097e-05 -0.00043812 -0.00024763 5.4022e+05 2024-05-08 13:27:54,405 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.150203 Performance: 63.315 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:28:01,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 78.91 -27145 8648.6 -35793 -35793 -0.00041907 -0.00061908 -0.0007429 5.4038e+05 2024-05-08 13:28:16,338 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.144076 Performance: 63.320 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:28:22,515 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 79.901 -27025 8757.3 -35782 -35782 -0.00047622 -0.00057146 -0.00064766 5.4058e+05 2024-05-08 13:28:38,707 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.142997 Performance: 63.324 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:28:45,066 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 80.147 -27283 8784.2 -36067 -36067 -0.00046669 -0.00021906 -7.6195e-05 5.4073e+05 2024-05-08 13:28:59,893 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.132680 Performance: 63.330 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:29:08,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 79.159 -27005 8675.9 -35681 -35681 -0.00030478 -0.00015239 -0.0003905 5.4102e+05 2024-05-08 13:29:26,378 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.148707 Performance: 63.331 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:29:33,946 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 79.788 -27007 8744.9 -35752 -35752 -0.00034764 -0.00020954 9.5243e-05 5.4121e+05 2024-05-08 13:29:49,351 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.146854 Performance: 63.335 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:29:54,049 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 79.599 -27182 8724.2 -35906 -35906 -0.00045717 -0.00040955 -0.00060003 5.414e+05 2024-05-08 13:30:12,258 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.154423 Performance: 63.339 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:30:18,774 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 80.797 -26920 8855.5 -35775 -35775 -0.00064766 -0.00037145 -0.00080481 5.4164e+05 2024-05-08 13:30:34,635 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.147656 Performance: 63.343 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 13:30:38,813 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 80.595 -27008 8833.3 -35841 -35841 -0.00030478 -0.00051431 -0.00080005 5.4188e+05 2024-05-08 13:30:56,767 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.147119 Performance: 63.348 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 13:31:02,538 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 79.933 -27144 8760.7 -35905 -35905 0.00038097 -0.00041907 -5.7146e-05 5.4205e+05 2024-05-08 13:31:18,455 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.152469 Performance: 63.353 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 13:31:23,320 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 80.333 -27014 8804.6 -35818 -35818 -0.00030478 -0.0010667 -0.00032383 5.4225e+05 2024-05-08 13:31:39,999 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.155899 Performance: 63.358 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:31:49,347 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 79.464 -27079 8709.3 -35788 -35788 -0.00053336 -0.00051431 -0.00049527 5.4247e+05 2024-05-08 13:32:04,773 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.153380 Performance: 63.361 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:32:12,845 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 79.364 -27076 8698.4 -35774 -35774 -0.00049527 -0.00068575 -0.00041907 5.427e+05 2024-05-08 13:32:28,298 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.164199 Performance: 63.364 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:32:32,496 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 79.761 -26976 8741.9 -35718 -35718 -0.00075242 -0.00041907 -0.00059051 5.4292e+05 2024-05-08 13:32:49,535 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.136846 Performance: 63.370 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:32:57,738 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 78.677 -27221 8623.1 -35844 -35844 -0.000781 -0.0007429 -0.00022858 5.4311e+05 2024-05-08 13:33:13,159 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.147639 Performance: 63.373 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:33:22,890 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 79.548 -27033 8718.6 -35751 -35751 -0.00030478 -5.7146e-05 -0.00024763 5.433e+05 2024-05-08 13:33:38,892 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.149832 Performance: 63.374 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 13:33:43,256 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 79.083 -26980 8667.5 -35647 -35647 -0.00019049 -0.00022858 -0.00022858 5.4353e+05 2024-05-08 13:34:00,881 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.149307 Performance: 63.379 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 13:34:06,307 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 80.756 -26913 8851 -35764 -35764 -0.00060956 -0.00033335 -0.00014287 5.4373e+05 2024-05-08 13:34:22,385 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.145606 Performance: 63.384 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 13:34:26,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 81.873 -26949 8973.4 -35922 -35922 -0.00036193 -4.7622e-05 -0.00030478 5.4395e+05 2024-05-08 13:34:44,553 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.144098 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 13:34:50,430 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 79.822 -26982 8748.6 -35731 -35731 -0.00077147 -0.00038097 -0.00083814 5.4413e+05 2024-05-08 13:35:06,424 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.146932 Performance: 63.394 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:35:13,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 79.405 -27010 8702.9 -35713 -35713 -0.00034288 -0.00060956 -0.00083814 5.4438e+05 2024-05-08 13:35:29,300 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.157149 Performance: 63.398 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:35:35,469 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 81.041 -26741 8882.2 -35624 -35624 -0.00049527 -0.00064766 -0.00064766 5.4462e+05 2024-05-08 13:35:54,098 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.149251 Performance: 63.400 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:35:59,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 80.517 -26919 8824.8 -35744 -35744 -0.00038097 -0.0007429 -0.00020001 5.4482e+05 2024-05-08 13:36:15,027 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.146930 Performance: 63.406 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:36:20,673 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 79.787 -27047 8744.7 -35792 -35792 -0.00038097 -0.0003143 -0.00060956 5.4506e+05 2024-05-08 13:36:36,750 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.161902 Performance: 63.411 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:36:44,235 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 81.411 -26721 8922.7 -35643 -35643 -0.00045717 -0.00053336 -0.00028573 5.4529e+05 2024-05-08 13:36:59,068 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.157430 Performance: 63.415 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:37:11,754 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 79.198 -27123 8680.2 -35803 -35803 -0.0003905 -0.00081909 -0.00041907 5.4547e+05 2024-05-08 13:37:31,616 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.147073 Performance: 63.411 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:37:38,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 80.188 -26962 8788.7 -35751 -35751 -0.00054765 -5.7146e-05 -0.00015239 5.457e+05 2024-05-08 13:37:54,647 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.150164 Performance: 63.414 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:38:01,149 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 79.136 -27045 8673.4 -35718 -35718 -0.00038097 -0.00043812 -0.00051431 5.4591e+05 2024-05-08 13:38:17,477 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.156631 Performance: 63.418 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:38:23,038 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 80.448 -27171 8817.2 -35988 -35988 -0.00043812 -0.00045717 -0.00027621 5.461e+05 2024-05-08 13:38:40,076 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.159354 Performance: 63.423 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:38:47,015 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 80.381 -27075 8809.9 -35885 -35885 -0.00032383 -0.00030478 -0.00040955 5.4636e+05 2024-05-08 13:39:03,335 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.161637 Performance: 63.426 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:39:53,708 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 79.832 -27160 8749.7 -35910 -35910 -0.0007429 -0.0004286 -0.00032383 5.4655e+05 2024-05-08 13:40:13,310 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.145258 Performance: 63.387 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 13:40:20,158 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 78.785 -27181 8634.9 -35816 -35816 -0.00032383 -0.00053336 -0.00053336 5.4676e+05 2024-05-08 13:40:34,993 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.165288 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:40:40,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 80.136 -26943 8783 -35726 -35726 -0.00036193 -0.0004286 -0.00015239 5.4695e+05 2024-05-08 13:40:56,837 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.156667 Performance: 63.397 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:41:03,157 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 80.347 -26961 8806.2 -35767 -35767 -0.00022858 -0.00059527 -0.00032383 5.4721e+05 2024-05-08 13:41:18,677 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.143564 Performance: 63.402 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:41:24,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 79.947 -27314 8762.3 -36076 -36076 -0.00026668 -3.8097e-05 -0.00064766 5.4734e+05 2024-05-08 13:41:40,701 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.153705 Performance: 63.407 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:41:48,220 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 79.053 -27348 8664.3 -36013 -36013 -0.00028573 -0.00060956 -0.00080005 5.4759e+05 2024-05-08 13:42:03,659 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.153546 Performance: 63.411 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:42:11,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 79.697 -26915 8734.9 -35650 -35650 -0.00038097 -0.00024763 -0.00032383 5.4786e+05 2024-05-08 13:42:27,343 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.155137 Performance: 63.414 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:42:33,504 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 80.011 -26986 8769.3 -35756 -35756 -0.00041907 -0.00054289 -0.00060956 5.4805e+05 2024-05-08 13:42:48,753 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.157062 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:42:55,783 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 80.007 -27079 8768.9 -35848 -35848 -0.00032859 -0.00053336 -0.00017144 5.4824e+05 2024-05-08 13:43:11,013 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.149747 Performance: 63.424 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:43:18,704 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 79.707 -26911 8736 -35647 -35647 -0.00041907 -0.00060003 -0.0007048 5.4844e+05 2024-05-08 13:43:34,014 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.154083 Performance: 63.428 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:43:41,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 79.618 -26931 8726.2 -35657 -35657 -0.00026668 -0.00038574 -0.00075957 5.4867e+05 2024-05-08 13:43:57,514 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.150573 Performance: 63.431 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:44:05,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 79.756 -27096 8741.3 -35838 -35838 -0.00024763 -0.00072385 -2.3811e-05 5.4884e+05 2024-05-08 13:44:20,935 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.153925 Performance: 63.435 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:44:30,653 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 78.707 -27023 8626.4 -35649 -35649 -0.00036193 -0.00030478 -0.00071433 5.4909e+05 2024-05-08 13:44:46,477 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.156750 Performance: 63.436 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:44:57,020 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 79.495 -27002 8712.8 -35715 -35715 -0.00029525 -0.00051908 -0.00047622 5.4927e+05 2024-05-08 13:45:12,633 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.157304 Performance: 63.437 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:45:19,075 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 79.774 -26930 8743.3 -35674 -35674 -0.00028573 -0.00044764 -0.00057146 5.4951e+05 2024-05-08 13:45:34,741 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.162885 Performance: 63.442 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:45:40,941 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 79.792 -27258 8745.3 -36004 -36004 -0.0003143 -0.00077147 -0.00032383 5.4972e+05 2024-05-08 13:45:57,553 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.165742 Performance: 63.446 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:46:02,865 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 80.951 -26734 8872.4 -35607 -35607 -0.00057146 -0.00045717 -0.00076195 5.4995e+05 2024-05-08 13:46:18,617 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.162146 Performance: 63.452 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:46:23,627 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 80.082 -27051 8777.1 -35828 -35828 -0.00041907 -0.00080957 -7.6195e-05 5.5012e+05 2024-05-08 13:46:38,925 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.150788 Performance: 63.458 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:46:47,399 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 79.18 -27074 8678.2 -35752 -35752 -0.00060956 -0.00075242 -0.00015239 5.5036e+05 2024-05-08 13:47:02,781 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.147824 Performance: 63.461 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 13:47:07,333 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 81.147 -26960 8893.8 -35854 -35854 -0.00043812 -0.00063813 -0.00040955 5.5056e+05 2024-05-08 13:47:26,972 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.153703 Performance: 63.464 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 13:47:31,871 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 79.324 -27093 8694 -35787 -35787 -0.00028573 -0.00062384 -0.00022858 5.5078e+05 2024-05-08 13:47:46,887 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.153292 Performance: 63.470 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 13:47:53,498 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 80.12 -27063 8781.2 -35844 -35844 -0.00020954 -0.00064766 -0.00038097 5.5099e+05 2024-05-08 13:48:08,923 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.152993 Performance: 63.475 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 13:48:14,377 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 79.762 -26956 8742 -35698 -35698 -0.00064766 -0.0006667 -0.00057146 5.5119e+05 2024-05-08 13:48:29,697 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.155555 Performance: 63.481 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:48:34,792 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 80.565 -26963 8830 -35793 -35793 -0.00028573 -0.00057146 -0.00072385 5.5139e+05 2024-05-08 13:48:49,361 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.153811 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:48:56,067 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 80.113 -26986 8780.4 -35766 -35766 -0.00028573 -0.0007429 9.5243e-06 5.5164e+05 2024-05-08 13:49:10,741 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.140824 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:49:16,760 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 79.969 -26757 8764.7 -35521 -35521 -0.00046669 -0.00030478 -0.00026668 5.5184e+05 2024-05-08 13:49:32,464 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.149679 Performance: 63.498 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:49:37,494 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 79.908 -26969 8758 -35727 -35727 -0.00036193 -0.00040002 -0.00040002 5.5205e+05 2024-05-08 13:49:53,394 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.144457 Performance: 63.503 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:50:00,391 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 80.599 -26706 8833.8 -35540 -35540 -0.00015239 -7.6195e-05 -0.00060956 5.5228e+05 2024-05-08 13:50:15,999 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.155132 Performance: 63.508 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:50:22,772 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 79.574 -26828 8721.4 -35549 -35549 -0.00053336 -0.0006667 -0.00011429 5.525e+05 2024-05-08 13:50:41,085 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.150556 Performance: 63.509 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:50:49,861 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 81.511 -26913 8933.7 -35846 -35846 -0.00017144 -0.00053336 -0.00072385 5.5266e+05 2024-05-08 13:51:05,638 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.167962 Performance: 63.512 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:51:12,643 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 79.962 -26978 8763.9 -35742 -35742 -0.00034288 -0.00024763 -0.00013334 5.5288e+05 2024-05-08 13:51:29,007 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.160715 Performance: 63.515 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 13:51:36,232 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 80.712 -26948 8846.2 -35794 -35794 -0.00054765 -0.00072385 -0.00083814 5.5311e+05 2024-05-08 13:51:53,071 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.163315 Performance: 63.518 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 13:51:59,416 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 80.662 -26941 8840.7 -35782 -35782 -0.00049527 -0.00045717 -0.00024763 5.5332e+05 2024-05-08 13:52:14,639 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.154627 Performance: 63.523 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 13:52:21,921 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 79.049 -27070 8663.9 -35734 -35734 -0.00045717 -0.00034288 -0.00047622 5.5354e+05 2024-05-08 13:52:37,111 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.156964 Performance: 63.528 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 13:52:42,382 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 79.944 -27012 8762 -35774 -35774 -0.00013334 -0.00050479 -0.00064766 5.5375e+05 2024-05-08 13:52:57,886 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.159765 Performance: 63.533 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 13:53:03,995 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 79.438 -26929 8706.5 -35635 -35635 -0.00037145 -0.00079052 -0.00085719 5.54e+05 2024-05-08 13:53:19,399 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.160328 Performance: 63.538 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 13:53:25,619 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 79.425 -26879 8705.1 -35584 -35584 -0.00016191 -0.00027621 -0.00012382 5.5418e+05 2024-05-08 13:53:40,717 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.154082 Performance: 63.544 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 13:53:46,488 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 79.213 -27229 8681.8 -35911 -35911 -0.00055241 -0.00083814 -7.6195e-05 5.5438e+05 2024-05-08 13:54:02,060 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.150527 Performance: 63.549 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 13:54:07,724 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 79.714 -26980 8736.7 -35716 -35716 -0.00030478 -0.00049527 -0.00030478 5.5461e+05 2024-05-08 13:54:22,848 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.151118 Performance: 63.555 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 13:54:28,449 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 80.977 -26767 8875.2 -35642 -35642 -0.00045717 -0.00043812 -0.00076195 5.5484e+05 2024-05-08 13:54:44,016 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.150411 Performance: 63.560 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 13:54:49,541 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 80.034 -27118 8771.8 -35890 -35890 0 -0.00076671 -0.00019049 5.5504e+05 2024-05-08 13:55:05,239 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.141575 Performance: 63.566 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 13:55:10,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 80.878 -26933 8864.3 -35797 -35797 -0.00032145 -0.00032383 -0.00020954 5.5525e+05 2024-05-08 13:55:26,253 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.154910 Performance: 63.571 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 13:55:32,033 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 79.687 -27179 8733.8 -35913 -35913 -0.00011429 -0.00053336 -0.00059051 5.5542e+05 2024-05-08 13:55:47,585 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.157008 Performance: 63.576 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 13:55:53,501 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 79.95 -27050 8762.6 -35813 -35813 -0.00019049 -0.00064766 -0.00037145 5.5565e+05 2024-05-08 13:56:10,001 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.155101 Performance: 63.581 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 13:56:16,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 79.785 -27025 8744.5 -35769 -35769 -0.00038097 -0.00026668 -0.00017144 5.5585e+05 2024-05-08 13:56:32,055 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.153150 Performance: 63.585 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 13:56:38,026 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 81.255 -26995 8905.6 -35901 -35901 0.00051431 -0.00033335 -0.00024763 5.5605e+05 2024-05-08 13:56:54,103 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.159010 Performance: 63.590 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 13:57:00,339 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 81.004 -26899 8878.2 -35777 -35777 -7.6195e-05 -0.00057146 -0.00015239 5.5631e+05 2024-05-08 13:57:15,718 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.186752 Performance: 63.595 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 13:57:22,810 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 79.379 -27020 8700 -35720 -35720 -0.00061908 -0.00015239 -0.00068099 5.5651e+05 2024-05-08 13:57:39,862 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.152803 Performance: 63.598 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 13:57:45,632 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 79.496 -26904 8712.9 -35617 -35617 -0.00034288 -0.00080005 -0.00068575 5.5675e+05 2024-05-08 13:58:00,759 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.157465 Performance: 63.603 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 13:58:07,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 80.396 -26850 8811.5 -35661 -35661 -0.00053336 -0.00024763 -0.00064766 5.5694e+05 2024-05-08 13:58:22,921 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.163051 Performance: 63.608 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 13:58:29,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 79.22 -26967 8682.7 -35650 -35650 -0.00060956 -0.00044764 -0.00053336 5.5711e+05 2024-05-08 13:58:45,923 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.162488 Performance: 63.611 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 13:58:51,531 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 81.6 -26808 8943.5 -35751 -35751 -0.00034288 -0.00047622 -0.00045717 5.5731e+05 2024-05-08 13:59:06,725 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.154220 Performance: 63.617 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 13:59:11,746 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 79.747 -27102 8740.4 -35842 -35842 -0.00051431 -0.00053336 -0.00080005 5.5752e+05 2024-05-08 13:59:28,475 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.150312 Performance: 63.622 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 13:59:35,293 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 79.797 -27195 8745.8 -35940 -35940 -0.00030478 -0.00045717 -0.0007429 5.5771e+05 2024-05-08 13:59:50,858 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.159516 Performance: 63.626 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 13:59:57,389 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 78.687 -27063 8624.2 -35687 -35687 -0.00043812 -0.00043812 -0.00026668 5.5793e+05 2024-05-08 14:00:12,256 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.152667 Performance: 63.631 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 14:00:21,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 80.094 -26828 8778.4 -35606 -35606 -0.00047622 7.6195e-05 -0.00064766 5.5813e+05 2024-05-08 14:00:37,285 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.158008 Performance: 63.633 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 14:00:43,109 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 80.863 -26850 8862.7 -35712 -35712 -0.00028573 -0.00030478 -0.00068575 5.5837e+05 2024-05-08 14:00:58,270 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.152447 Performance: 63.639 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 14:01:05,083 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 79.82 -27065 8748.3 -35813 -35813 0.0001381 -0.00072385 -0.00020954 5.5861e+05 2024-05-08 14:01:20,490 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.157479 Performance: 63.643 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 14:01:25,885 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 80.056 -27099 8774.2 -35873 -35873 -0.00022858 -0.00085719 -0.00043812 5.5882e+05 2024-05-08 14:01:41,514 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.151459 Performance: 63.649 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 14:01:46,822 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 80.546 -26753 8827.9 -35581 -35581 -0.00043812 -0.00038097 -0.00088576 5.5907e+05 2024-05-08 14:02:03,101 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.152243 Performance: 63.654 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 14:02:09,076 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 81.025 -26733 8880.5 -35613 -35613 -0.00010001 -0.00037145 -0.00049527 5.5926e+05 2024-05-08 14:02:25,043 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.160358 Performance: 63.658 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 14:02:32,327 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 79.631 -27232 8727.7 -35960 -35960 -0.00060956 -0.00032383 -0.00053336 5.5942e+05 2024-05-08 14:02:47,517 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.150652 Performance: 63.663 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 14:02:53,708 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 79.672 -26903 8732.2 -35635 -35635 -0.00051431 -0.0006667 -0.00011429 5.5967e+05 2024-05-08 14:03:09,333 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.155603 Performance: 63.667 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 14:03:17,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 79.576 -26976 8721.7 -35698 -35698 -0.00021906 -0.00045717 -0.00057146 5.5987e+05 2024-05-08 14:03:32,198 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.150154 Performance: 63.671 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 14:03:37,846 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 80.276 -26804 8798.3 -35602 -35602 -0.00040002 -0.00047622 -0.00068575 5.6011e+05 2024-05-08 14:03:53,206 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.155285 Performance: 63.677 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 14:03:59,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 79.95 -27032 8762.7 -35794 -35794 -0.00047622 -0.00060956 -0.00036193 5.6027e+05 2024-05-08 14:04:14,898 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.151285 Performance: 63.681 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 14:04:21,742 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 80.861 -26914 8862.5 -35776 -35776 -0.00060003 -0.00029525 -0.00022858 5.6052e+05 2024-05-08 14:04:36,787 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.146828 Performance: 63.686 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 14:04:47,058 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 79.935 -27052 8760.9 -35813 -35813 -0.00027621 -0.00059051 -0.00026668 5.6071e+05 2024-05-08 14:05:02,932 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.152817 Performance: 63.687 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 14:05:09,079 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 80.354 -26802 8806.9 -35608 -35608 -0.00047622 -0.00087624 -0.00033335 5.6094e+05 2024-05-08 14:05:24,384 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.142412 Performance: 63.692 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 14:05:30,252 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 80.376 -26853 8809.3 -35662 -35662 -0.00040002 -0.00034288 -0.00062861 5.6114e+05 2024-05-08 14:05:45,322 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.155727 Performance: 63.698 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 14:05:52,644 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 80.033 -26983 8771.7 -35755 -35755 -0.00045717 -5.7146e-05 -0.00020954 5.6134e+05 2024-05-08 14:06:09,422 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.156695 Performance: 63.700 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 14:06:14,691 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 79.908 -27088 8758 -35846 -35846 -0.00019049 -0.00071433 -0.00045717 5.6153e+05 2024-05-08 14:06:29,928 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.161066 Performance: 63.706 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 14:06:37,083 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 79.24 -27228 8684.8 -35913 -35913 -0.00027144 -0.00047622 -7.6195e-05 5.6173e+05 2024-05-08 14:06:53,145 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.150619 Performance: 63.710 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 14:07:00,580 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 80.338 -26944 8805.2 -35750 -35750 -0.00034288 -0.00045717 -0.00014287 5.6195e+05 2024-05-08 14:07:15,848 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.152500 Performance: 63.714 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 14:07:22,182 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 79.991 -26891 8767.1 -35658 -35658 -0.00026668 -0.00023335 -9.5243e-05 5.6217e+05 2024-05-08 14:07:38,724 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.158454 Performance: 63.717 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 14:07:47,047 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 80.234 -26894 8793.8 -35687 -35687 -0.0003524 -0.00030478 -0.00076195 5.6236e+05 2024-05-08 14:08:01,793 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.147106 Performance: 63.721 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 14:08:12,836 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 80.313 -27053 8802.4 -35856 -35856 0 -0.00068575 -0.00087624 5.6255e+05 2024-05-08 14:08:27,361 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.145450 Performance: 63.722 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 14:08:36,037 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 80.017 -27253 8770 -36023 -36023 -0.00040002 -0.00036193 -0.00064766 5.6274e+05 2024-05-08 14:08:51,512 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.154145 Performance: 63.725 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 14:08:57,950 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 79.484 -27084 8711.6 -35795 -35795 -0.00011429 -0.00052384 -0.00071433 5.6301e+05 2024-05-08 14:09:13,178 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.147039 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 14:09:19,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 79.542 -26877 8717.9 -35595 -35595 -0.00034288 -0.00049527 -0.00043812 5.6323e+05 2024-05-08 14:09:36,521 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.155138 Performance: 63.733 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 14:09:42,976 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 80.827 -27013 8858.7 -35872 -35872 -0.00051431 -0.00012382 -0.00068575 5.634e+05 2024-05-08 14:09:58,131 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.146046 Performance: 63.738 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 14:10:06,539 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 80.352 -26863 8806.7 -35669 -35669 -0.00022858 -0.00076195 -0.00020954 5.6366e+05 2024-05-08 14:10:21,727 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.157242 Performance: 63.741 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 14:10:26,977 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 79.604 -27078 8724.7 -35802 -35802 -0.00034288 -0.00047622 -0.00060956 5.6382e+05 2024-05-08 14:10:42,300 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.140469 Performance: 63.747 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 14:10:48,386 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 80.561 -26995 8829.6 -35824 -35824 -0.00038097 -0.00081909 -3.8097e-05 5.6403e+05 2024-05-08 14:11:03,744 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.142703 Performance: 63.752 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 14:11:09,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 78.528 -27031 8606.8 -35638 -35638 -9.5243e-05 -0.00015239 -0.00055241 5.6429e+05 2024-05-08 14:11:26,522 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.145396 Performance: 63.756 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:11:37,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 80.472 -26987 8819.8 -35807 -35807 -0.00049527 -0.00072385 -0.00080005 5.6451e+05 2024-05-08 14:11:52,893 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.140697 Performance: 63.757 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:11:59,195 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 78.866 -27150 8643.8 -35794 -35794 -0.00048574 -9.5243e-05 -0.00040002 5.647e+05 2024-05-08 14:12:14,318 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.139574 Performance: 63.762 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:12:22,870 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 79.651 -27156 8729.8 -35886 -35886 -0.00028573 -0.00091434 -3.8097e-05 5.6492e+05 2024-05-08 14:12:38,844 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.153945 Performance: 63.764 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:12:45,621 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 79.335 -27297 8695.2 -35993 -35993 -0.00013334 -0.00060956 -0.00022858 5.651e+05 2024-05-08 14:13:01,355 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.139599 Performance: 63.768 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:13:08,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 80.039 -27009 8772.4 -35781 -35781 -0.00060003 -0.00057146 -0.00044764 5.6537e+05 2024-05-08 14:13:24,751 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.154341 Performance: 63.771 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 14:13:30,714 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 79.284 -27201 8689.6 -35891 -35891 -0.00034764 -0.0003143 -0.00059051 5.6554e+05 2024-05-08 14:13:46,761 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.148691 Performance: 63.776 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 14:13:54,175 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 80.783 -26849 8853.9 -35703 -35703 -0.00041907 -0.00053336 -0.00080005 5.6579e+05 2024-05-08 14:14:09,998 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.154033 Performance: 63.779 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 14:14:16,886 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 80.134 -27055 8782.8 -35838 -35838 -0.00034288 -0.00053336 -0.00012382 5.6597e+05 2024-05-08 14:14:32,591 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.143562 Performance: 63.783 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 14:14:43,299 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 80.511 -26817 8824.1 -35641 -35641 -4.7622e-05 -0.00038097 -0.00080005 5.6626e+05 2024-05-08 14:15:00,592 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.143287 Performance: 63.783 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 14:15:06,843 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 80.849 -26883 8861.2 -35744 -35744 -0.00055241 -0.00047622 -0.00072385 5.6644e+05 2024-05-08 14:15:22,504 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.140196 Performance: 63.787 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 14:15:27,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 79.385 -27023 8700.7 -35724 -35724 -0.00022858 -0.00020954 -0.0003143 5.6665e+05 2024-05-08 14:15:43,478 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.144144 Performance: 63.793 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 14:15:49,521 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 80.413 -26921 8813.4 -35735 -35735 -0.00026668 -0.00043812 -0.00064766 5.6686e+05 2024-05-08 14:16:05,411 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.137764 Performance: 63.797 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 14:16:14,919 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 78.573 -27016 8611.7 -35627 -35627 -0.00061908 -0.0003143 -0.0006667 5.6709e+05 2024-05-08 14:16:30,668 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.143694 Performance: 63.799 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 14:16:36,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 80.575 -27020 8831.1 -35851 -35851 -0.00038097 -0.00032383 -0.00053336 5.6731e+05 2024-05-08 14:16:52,824 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.159649 Performance: 63.803 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 14:17:00,509 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 80.259 -27026 8796.5 -35823 -35823 -0.00060956 -0.00059051 -0.00058099 5.6752e+05 2024-05-08 14:17:15,681 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.178139 Performance: 63.807 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 14:17:25,757 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 79.4 -27108 8702.4 -35811 -35811 -0.00047622 -0.00068575 -0.00041907 5.6775e+05 2024-05-08 14:17:43,991 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.153336 Performance: 63.806 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 14:17:49,578 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 79.179 -27026 8678.2 -35704 -35704 -0.00053336 -0.00069528 -0.00034288 5.6794e+05 2024-05-08 14:18:06,095 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.156757 Performance: 63.810 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 14:18:12,088 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 79.784 -26936 8744.4 -35681 -35681 -0.00037145 -0.00062861 -3.8097e-05 5.6813e+05 2024-05-08 14:18:28,317 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.160138 Performance: 63.815 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 14:18:33,835 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 81.378 -26734 8919.2 -35654 -35654 -0.00013334 -0.00072385 -0.00045717 5.6834e+05 2024-05-08 14:18:51,498 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.151989 Performance: 63.818 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 14:18:57,568 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 80.488 -26911 8821.6 -35733 -35733 -0.00033335 -0.00024763 -0.0003905 5.6857e+05 2024-05-08 14:19:13,943 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.148954 Performance: 63.822 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 14:19:19,691 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 78.802 -27030 8636.8 -35667 -35667 7.6195e-05 -0.00056194 -0.0004905 5.6876e+05 2024-05-08 14:19:36,021 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.158771 Performance: 63.826 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 14:19:42,200 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 79.323 -27046 8693.9 -35739 -35739 -0.00049527 -0.00049527 -0.0003524 5.69e+05 2024-05-08 14:20:01,261 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.152980 Performance: 63.828 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 14:20:08,375 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 79.982 -26882 8766.1 -35648 -35648 -0.00038097 -0.00064766 -0.00076195 5.6925e+05 2024-05-08 14:20:24,087 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.157007 Performance: 63.832 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 14:20:30,341 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 80.844 -27029 8860.6 -35890 -35890 -0.00068575 -0.00048574 -0.00043812 5.6938e+05 2024-05-08 14:20:45,883 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.155410 Performance: 63.837 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 14:20:51,309 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 79.048 -27136 8663.7 -35800 -35800 -0.00041907 -0.00049527 -0.00057146 5.6963e+05 2024-05-08 14:21:07,891 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.157132 Performance: 63.841 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 14:21:14,218 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 78.324 -27030 8584.4 -35614 -35614 -0.00050479 -0.00045717 -0.00057146 5.6984e+05 2024-05-08 14:21:29,318 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.146582 Performance: 63.846 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 14:21:36,049 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 79.498 -27065 8713.1 -35778 -35778 -0.00053336 -0.00064766 -0.00019049 5.7005e+05 2024-05-08 14:21:54,500 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.144589 Performance: 63.848 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 14:22:01,103 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 79.83 -27089 8749.5 -35839 -35839 -0.00045717 -0.00026668 -0.00021906 5.7024e+05 2024-05-08 14:22:17,523 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.152940 Performance: 63.851 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 14:22:24,779 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 78.766 -27137 8632.9 -35770 -35770 -0.00034288 -0.00080005 -0.00053336 5.7044e+05 2024-05-08 14:22:39,863 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.148952 Performance: 63.855 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 14:22:45,745 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 80.325 -26904 8803.7 -35707 -35707 -0.00045717 -0.00061432 -0.00062861 5.707e+05 2024-05-08 14:23:01,791 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.156733 Performance: 63.860 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 14:23:08,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 80.017 -26853 8770 -35623 -35623 -0.00036193 -0.00072385 -0.00023811 5.7092e+05 2024-05-08 14:23:23,410 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.146316 Performance: 63.865 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 14:23:29,551 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 80.348 -26928 8806.3 -35734 -35734 0.00024763 -0.00072385 -0.00091434 5.7115e+05 2024-05-08 14:23:46,102 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.147791 Performance: 63.869 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 14:23:57,955 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 79.131 -26977 8672.8 -35650 -35650 7.6195e-05 -8.5719e-05 -0.0006667 5.7132e+05 2024-05-08 14:24:13,717 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.171220 Performance: 63.868 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 14:24:17,471 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 80.514 -26901 8824.4 -35726 -35726 -0.00057146 -0.00040002 -0.00048574 5.7153e+05 2024-05-08 14:24:33,949 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.157997 Performance: 63.874 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 14:24:39,439 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 80.464 -26902 8819 -35721 -35721 -0.00017144 -0.00060956 -0.00076195 5.7178e+05 2024-05-08 14:24:54,700 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.152050 Performance: 63.880 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 14:25:00,843 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 80.471 -27067 8819.8 -35886 -35886 -0.00067623 -0.00055241 -0.0007048 5.7198e+05 2024-05-08 14:25:16,687 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.163127 Performance: 63.884 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 14:25:22,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 80.734 -26810 8848.5 -35659 -35659 -0.00053336 -0.00076195 -0.00011429 5.7221e+05 2024-05-08 14:25:38,327 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.159707 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 14:25:43,892 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 79.917 -26983 8759 -35742 -35742 -0.00036193 -0.00040002 -6.1908e-05 5.7239e+05 2024-05-08 14:25:59,333 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.153232 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 14:26:05,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 79.134 -27177 8673.2 -35850 -35850 -0.00045717 -0.00036193 -0.00053336 5.7264e+05 2024-05-08 14:26:23,491 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.164459 Performance: 63.897 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 14:26:28,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 79.959 -26667 8763.6 -35430 -35430 -0.00038097 -0.00052384 -0.00024763 5.7289e+05 2024-05-08 14:26:45,968 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.168294 Performance: 63.901 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 14:26:51,595 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 80.42 -26987 8814.1 -35801 -35801 -0.00033335 -0.00049527 -0.00036193 5.7306e+05 2024-05-08 14:27:07,790 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.155625 Performance: 63.905 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 14:27:12,839 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 81.224 -26861 8902.3 -35764 -35764 -0.00058099 -0.00039526 -0.00055241 5.7326e+05 2024-05-08 14:27:28,124 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.159704 Performance: 63.911 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 14:27:32,271 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 79.691 -27119 8734.2 -35853 -35853 -0.00040955 -0.00083814 -0.0007048 5.7351e+05 2024-05-08 14:27:49,277 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.156706 Performance: 63.916 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 14:27:55,302 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 80.706 -26910 8845.4 -35756 -35756 -0.00059051 -7.6195e-05 -0.00043812 5.7371e+05 2024-05-08 14:28:11,606 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.158472 Performance: 63.921 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 14:28:17,103 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 80.731 -26901 8848.2 -35749 -35749 -0.00053336 -0.00075242 -0.00081909 5.7395e+05 2024-05-08 14:28:33,122 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.161048 Performance: 63.925 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 14:28:37,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 79.699 -26934 8735.1 -35669 -35669 -0.00045717 -0.00076195 -0.00049527 5.7416e+05 2024-05-08 14:28:53,832 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.169186 Performance: 63.931 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 14:28:59,231 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 81.882 -26882 8974.4 -35856 -35856 -0.00044764 -0.00064766 -9.5243e-05 5.7438e+05 2024-05-08 14:29:15,004 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.158171 Performance: 63.936 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 14:29:21,405 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 80.321 -26869 8803.3 -35673 -35673 -0.00026668 -0.00053336 -0.00082386 5.7459e+05 2024-05-08 14:29:36,745 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.158522 Performance: 63.941 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 14:29:42,697 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 80.319 -27021 8803 -35824 -35824 -0.00045717 -0.000781 -0.00010477 5.7479e+05 2024-05-08 14:29:57,829 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.156584 Performance: 63.946 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 14:30:03,818 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 80.758 -26977 8851.1 -35828 -35828 -0.00045717 -0.00075719 -0.00025716 5.75e+05 2024-05-08 14:30:19,446 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.159224 Performance: 63.951 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 14:30:25,582 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 80.394 -27146 8811.3 -35957 -35957 -0.00049527 -0.00052384 2.3811e-05 5.7521e+05 2024-05-08 14:30:40,780 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.165132 Performance: 63.956 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 14:30:48,186 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 80.912 -26855 8868.1 -35723 -35723 -0.00030478 -0.00079052 -0.00020954 5.7545e+05 2024-05-08 14:31:03,209 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.158729 Performance: 63.960 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 14:31:07,903 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 79.294 -27154 8690.7 -35845 -35845 -0.00049527 -0.00011429 -0.00022858 5.7565e+05 2024-05-08 14:31:23,145 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.171062 Performance: 63.966 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 14:31:32,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 79.786 -27080 8744.7 -35825 -35825 -0.00038097 -3.8097e-05 -0.00013334 5.7585e+05 2024-05-08 14:31:49,626 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.164477 Performance: 63.966 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 14:31:56,856 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 80.441 -26868 8816.5 -35685 -35685 -0.00036193 -0.00011429 -9.5243e-05 5.7611e+05 2024-05-08 14:32:11,631 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.163967 Performance: 63.971 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 14:32:15,738 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 79.99 -26988 8767 -35755 -35755 -0.00047622 -0.00018096 -0.00043812 5.7627e+05 2024-05-08 14:32:32,385 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.147865 Performance: 63.976 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 14:32:38,886 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 79.161 -26989 8676.1 -35665 -35665 -0.00026668 -0.00029525 -0.00076195 5.7654e+05 2024-05-08 14:32:54,576 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.144382 Performance: 63.981 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 14:32:58,375 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 81.101 -26968 8888.8 -35857 -35857 -0.00020954 -0.00057146 -0.0006667 5.7671e+05 2024-05-08 14:33:15,862 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.145229 Performance: 63.986 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 14:33:22,872 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 80.225 -26886 8792.8 -35678 -35678 3.8097e-05 -0.00022382 -7.6195e-05 5.7694e+05 2024-05-08 14:33:38,701 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.153178 Performance: 63.989 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 14:33:46,359 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 78.888 -26940 8646.2 -35587 -35587 -0.00028573 -0.00045717 -0.00047622 5.772e+05 2024-05-08 14:34:02,147 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.156479 Performance: 63.992 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 14:34:06,844 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 79.287 -26953 8690 -35643 -35643 -0.00068575 -0.00065718 -0.000781 5.7743e+05 2024-05-08 14:34:22,277 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.158319 Performance: 63.998 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 14:34:27,658 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 79.465 -27131 8709.4 -35840 -35840 -0.00041907 -0.00060956 -0.00050479 5.7763e+05 2024-05-08 14:34:43,029 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.160148 Performance: 64.004 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 14:34:48,816 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 79.705 -26948 8735.8 -35684 -35684 -0.00026668 -0.00053336 -0.00041907 5.7789e+05 2024-05-08 14:35:04,408 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.161884 Performance: 64.009 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 14:35:10,052 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 79.845 -26970 8751.2 -35721 -35721 -0.00024763 -0.00061908 -0.00062861 5.7812e+05 2024-05-08 14:35:25,207 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.153307 Performance: 64.014 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:35:33,197 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 79.352 -27012 8697.1 -35710 -35710 -0.00045717 -0.00076195 -7.6195e-05 5.7833e+05 2024-05-08 14:35:48,386 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.151481 Performance: 64.018 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:35:54,915 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 81.206 -26626 8900.3 -35526 -35526 1.9049e-05 -0.00060956 -0.00057146 5.7858e+05 2024-05-08 14:36:09,967 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.147852 Performance: 64.022 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:36:15,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 79.504 -27017 8713.7 -35731 -35731 -0.00038097 -0.00040002 -0.00057146 5.7875e+05 2024-05-08 14:36:33,489 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.154183 Performance: 64.025 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:36:42,377 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 79.414 -27158 8703.9 -35862 -35862 -0.00026668 -0.00053336 -0.00043812 5.7899e+05 2024-05-08 14:36:57,967 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.152714 Performance: 64.027 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:37:07,343 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 79.689 -26990 8734 -35724 -35724 -0.00022858 -0.00038097 -0.00069528 5.7924e+05 2024-05-08 14:37:23,388 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.151443 Performance: 64.029 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 14:37:30,038 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 79.535 -27069 8717.1 -35787 -35787 -0.00030478 -0.00068575 -0.00057146 5.7949e+05 2024-05-08 14:37:46,602 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.150685 Performance: 64.032 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:37:55,206 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 80.603 -26919 8834.2 -35753 -35753 -0.00053336 -0.00064766 -0.00040002 5.7973e+05 2024-05-08 14:38:11,332 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.158355 Performance: 64.034 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:38:18,672 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 79.058 -27105 8664.9 -35769 -35769 -0.00041907 -0.00011429 -0.00053336 5.7992e+05 2024-05-08 14:38:33,966 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.153077 Performance: 64.038 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:38:41,696 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 79.2 -27013 8680.4 -35694 -35694 -0.00064766 -0.0003143 -0.00076195 5.8021e+05 2024-05-08 14:38:56,227 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.153581 Performance: 64.042 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:39:02,874 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 79.765 -27118 8742.3 -35861 -35861 -0.00015239 -0.00022858 -0.0006667 5.8036e+05 2024-05-08 14:39:18,151 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.159824 Performance: 64.046 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:39:28,752 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 80.282 -27077 8799 -35876 -35876 -0.0003143 -0.00060956 -0.00029525 5.8051e+05 2024-05-08 14:39:43,725 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.159189 Performance: 64.048 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 14:39:49,215 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 79.696 -26947 8734.8 -35682 -35682 0.00015239 -0.00038097 -0.00017144 5.8076e+05 2024-05-08 14:40:03,368 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.158144 Performance: 64.054 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:40:09,231 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 79.233 -26941 8684 -35625 -35625 -0.00059051 -0.00041907 -0.00051431 5.81e+05 2024-05-08 14:40:24,302 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.133091 Performance: 64.059 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:40:35,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 80.408 -27014 8812.8 -35827 -35827 -0.00032383 -0.00051431 -0.00022858 5.8118e+05 2024-05-08 14:40:50,888 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.151107 Performance: 64.060 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:40:59,313 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 80.554 -26943 8828.8 -35772 -35772 -0.00012382 -0.00036193 -7.6195e-05 5.8137e+05 2024-05-08 14:41:14,644 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.158826 Performance: 64.063 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:41:21,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 80.247 -26983 8795.2 -35778 -35778 -0.00034288 -0.00080005 -5.7146e-05 5.816e+05 2024-05-08 14:41:36,729 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.153038 Performance: 64.067 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:41:41,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 79.019 -27149 8660.6 -35809 -35809 -0.00020954 -0.00091434 -0.00020001 5.8184e+05 2024-05-08 14:41:59,405 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.161691 Performance: 64.071 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:42:09,894 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 78.649 -26919 8620 -35539 -35539 -0.00045717 -0.00067623 -0.00051431 5.8208e+05 2024-05-08 14:42:24,580 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.152843 Performance: 64.072 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:42:30,569 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 80.787 -26959 8854.3 -35813 -35813 -0.00022858 -0.00038097 -0.00032383 5.8224e+05 2024-05-08 14:42:45,366 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.154266 Performance: 64.077 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:42:53,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 79.699 -27121 8735.1 -35857 -35857 -0.00030478 -0.00055241 -0.00057146 5.8242e+05 2024-05-08 14:43:08,266 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.150863 Performance: 64.081 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:43:17,243 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 79.39 -27088 8701.3 -35789 -35789 -0.00040955 -0.00045717 -0.00051431 5.8265e+05 2024-05-08 14:43:31,930 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.152705 Performance: 64.084 ns/day 0.375 hours/ns 3.709 steps/s 2024-05-08 14:43:38,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 79.939 -26981 8761.4 -35743 -35743 -0.00057146 -0.00093339 -0.00076195 5.8287e+05 2024-05-08 14:43:53,480 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.129712 Performance: 64.089 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:44:44,624 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 80.497 -26942 8822.6 -35764 -35764 -0.00038097 -3.8097e-05 -0.00019049 5.8307e+05 2024-05-08 14:45:00,045 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.150056 Performance: 64.054 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:45:04,769 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 79.862 -26962 8752.9 -35715 -35715 -0.00030478 -0.00060956 -0.00052384 5.833e+05 2024-05-08 14:45:22,257 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.153997 Performance: 64.058 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:45:29,411 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 79.847 -27138 8751.3 -35889 -35889 -0.00034288 -0.00057146 -0.00058099 5.8349e+05 2024-05-08 14:45:45,139 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.154522 Performance: 64.062 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 14:45:51,032 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 80.123 -26869 8781.6 -35650 -35650 -9.5243e-05 -0.00019049 -0.00072385 5.8376e+05 2024-05-08 14:46:06,894 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.156632 Performance: 64.066 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:46:13,455 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 80.515 -26991 8824.5 -35815 -35815 -0.00020477 -0.00064766 -0.00068575 5.8392e+05 2024-05-08 14:46:28,511 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.155326 Performance: 64.071 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:46:37,692 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 79.265 -27062 8687.5 -35750 -35750 0.00015239 -0.00081909 -9.5243e-05 5.8413e+05 2024-05-08 14:46:54,949 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:01.900772 Performance: 64.072 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:47:00,439 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 79.147 -26945 8674.6 -35620 -35620 -0.0003905 -0.00057146 -0.00050479 5.8437e+05 2024-05-08 14:47:16,836 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.152376 Performance: 64.076 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:47:23,635 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 79.69 -27021 8734.1 -35755 -35755 -0.00049527 9.5243e-06 -9.5243e-05 5.8457e+05 2024-05-08 14:47:39,676 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.152330 Performance: 64.080 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 14:47:46,903 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 80.21 -26906 8791.2 -35697 -35697 -0.00038097 -0.00019049 -0.00072385 5.848e+05 2024-05-08 14:48:02,754 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.150829 Performance: 64.083 ns/day 0.375 hours/ns 3.709 steps/s 2024-05-08 14:48:09,814 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 80.172 -26975 8786.9 -35762 -35762 -0.00027621 -0.00034288 -0.00059051 5.8496e+05 2024-05-08 14:48:25,511 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.144544 Performance: 64.087 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:48:32,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 80.781 -26721 8853.7 -35574 -35574 -0.0003905 -9.5243e-05 -5.7146e-05 5.8522e+05 2024-05-08 14:48:49,182 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.146064 Performance: 64.089 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:48:56,137 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 80.45 -27100 8817.4 -35917 -35917 3.8097e-05 -0.00041907 -0.00034288 5.8538e+05 2024-05-08 14:49:11,694 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.155271 Performance: 64.093 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:49:26,803 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 80.647 -26976 8839.1 -35815 -35815 -0.00015239 -0.00047622 -0.00062861 5.8561e+05 2024-05-08 14:49:43,054 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.148188 Performance: 64.089 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:49:52,632 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 79.483 -27078 8711.4 -35789 -35789 -0.00030478 -0.00038097 -0.00059051 5.8586e+05 2024-05-08 14:50:09,103 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.137557 Performance: 64.090 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:50:21,325 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 80.957 -26810 8872.9 -35683 -35683 -0.00034288 -9.5243e-05 -0.00051431 5.8608e+05 2024-05-08 14:50:36,555 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.154843 Performance: 64.090 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:50:43,587 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 78.934 -27064 8651.3 -35715 -35715 -0.00051431 -0.00043812 -0.00014287 5.8628e+05 2024-05-08 14:50:59,190 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.146063 Performance: 64.094 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:51:12,317 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 79.144 -26981 8674.3 -35655 -35655 -0.00028573 -0.00076195 -0.00017144 5.8652e+05 2024-05-08 14:51:28,187 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.153006 Performance: 64.092 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:51:36,155 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 79.66 -27024 8730.9 -35755 -35755 -0.00056194 -0.00030478 -0.000781 5.8678e+05 2024-05-08 14:51:52,875 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.136117 Performance: 64.094 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:52:02,577 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 80.621 -26820 8836.2 -35656 -35656 -0.00040002 -0.00080005 -0.00030954 5.8699e+05 2024-05-08 14:52:18,005 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.145408 Performance: 64.095 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:52:27,995 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 80.02 -26918 8770.3 -35688 -35688 -0.00026668 -0.0006667 -0.000781 5.8718e+05 2024-05-08 14:52:46,103 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.151954 Performance: 64.094 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:52:52,252 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 80.024 -26880 8770.7 -35651 -35651 -0.00049527 -0.00060956 -8.0957e-05 5.874e+05 2024-05-08 14:53:07,936 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.143206 Performance: 64.099 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 14:53:13,732 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 80.242 -26836 8794.7 -35631 -35631 -0.00028573 -0.00013334 -0.00073337 5.876e+05 2024-05-08 14:53:29,345 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.149839 Performance: 64.104 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:53:37,175 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 80.04 -26863 8772.4 -35635 -35635 -0.0003905 -0.00053336 -0.00014763 5.878e+05 2024-05-08 14:53:52,771 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.142163 Performance: 64.107 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:53:58,974 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 80.245 -27069 8795 -35864 -35864 -0.00044288 -0.00049527 -0.00077147 5.8798e+05 2024-05-08 14:54:14,400 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.142881 Performance: 64.111 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:54:21,809 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 79.596 -27081 8723.8 -35804 -35804 -0.00043812 -0.00059051 -0.00034288 5.8823e+05 2024-05-08 14:54:37,612 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.157989 Performance: 64.114 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:54:46,892 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 79.597 -26932 8723.9 -35656 -35656 -0.00043812 -0.00030478 -6.667e-05 5.8844e+05 2024-05-08 14:55:02,147 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.148099 Performance: 64.117 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:55:16,156 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 79.535 -26938 8717.1 -35655 -35655 -0.00038097 -0.00028573 -0.0001381 5.8866e+05 2024-05-08 14:55:32,009 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.150972 Performance: 64.114 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:55:43,685 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 80.532 -27127 8826.4 -35953 -35953 -0.00053336 -0.00064766 -0.00060956 5.8883e+05 2024-05-08 14:55:59,993 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.148426 Performance: 64.113 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:56:07,869 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 78.91 -27182 8648.7 -35831 -35831 -0.00030478 -0.00038574 -3.8097e-05 5.8907e+05 2024-05-08 14:56:23,422 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.152126 Performance: 64.116 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:56:35,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 78.433 -27191 8596.4 -35787 -35787 -0.00049527 -0.00034288 -0.00056194 5.8926e+05 2024-05-08 14:56:51,053 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.152852 Performance: 64.116 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 14:56:56,760 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 80.561 -27028 8829.6 -35858 -35858 -0.00034288 -0.0007048 -0.00015239 5.8947e+05 2024-05-08 14:57:12,522 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.153273 Performance: 64.120 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 14:57:21,082 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 78.837 -26982 8640.6 -35623 -35623 -0.0004286 -0.00058099 -0.00076195 5.8973e+05 2024-05-08 14:57:36,808 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.147880 Performance: 64.123 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 14:57:42,698 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 79.003 -27084 8658.8 -35743 -35743 -0.00032383 -0.00061432 -0.00038097 5.8994e+05 2024-05-08 14:57:58,139 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.170103 Performance: 64.127 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 14:58:04,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 78.87 -27066 8644.3 -35710 -35710 -0.00051431 -7.6195e-05 -8.5719e-05 5.9014e+05 2024-05-08 14:58:20,838 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.157202 Performance: 64.131 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 14:58:28,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 79.34 -26981 8695.8 -35677 -35677 -0.00034288 -0.00069528 -0.00011429 5.9037e+05 2024-05-08 14:58:44,462 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.145746 Performance: 64.134 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 14:58:51,440 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 79.507 -27149 8714.1 -35864 -35864 5.2384e-05 -0.00020001 -0.00056194 5.9061e+05 2024-05-08 14:59:07,387 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.155981 Performance: 64.137 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 14:59:15,038 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 80.081 -26816 8777 -35593 -35593 -0.00026668 -0.00064766 -0.00055241 5.9087e+05 2024-05-08 14:59:30,830 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.152178 Performance: 64.140 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 14:59:35,832 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 80.601 -26853 8834 -35687 -35687 -0.00040002 -0.00076195 -0.00019049 5.9107e+05 2024-05-08 14:59:53,070 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.152640 Performance: 64.144 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 14:59:59,446 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 80.931 -26641 8870.1 -35511 -35511 -0.00038097 -0.00060956 -0.00026668 5.913e+05 2024-05-08 15:00:15,690 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.181667 Performance: 64.148 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 15:00:23,594 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 80.214 -26937 8791.6 -35729 -35729 -0.00064766 -0.00041907 -0.00060956 5.9151e+05 2024-05-08 15:00:39,630 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.161183 Performance: 64.151 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 15:00:49,697 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 79.965 -27050 8764.2 -35814 -35814 -0.00045717 -0.00038097 -0.00068575 5.917e+05 2024-05-08 15:01:04,853 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.148343 Performance: 64.152 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:01:11,897 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 80.994 -26922 8877.1 -35799 -35799 -0.00049527 -2.8573e-05 0 5.9188e+05 2024-05-08 15:01:31,354 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.152461 Performance: 64.153 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:01:40,124 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 79.69 -26757 8734.2 -35491 -35491 -0.00060956 -0.00072385 -0.00080957 5.9211e+05 2024-05-08 15:01:55,378 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.153390 Performance: 64.155 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:02:03,756 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 79.416 -26895 8704.1 -35599 -35599 -0.00045717 -0.00062861 -0.00022382 5.9235e+05 2024-05-08 15:02:19,281 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.151761 Performance: 64.158 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:02:33,322 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 79.673 -27011 8732.3 -35743 -35743 0.00015239 -0.00064766 -0.00057146 5.9253e+05 2024-05-08 15:02:49,210 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.154601 Performance: 64.155 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:02:55,997 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 80.251 -26929 8795.6 -35725 -35725 -0.00047622 -0.00018096 -0.0007048 5.9277e+05 2024-05-08 15:03:11,438 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.159948 Performance: 64.159 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:03:17,717 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 80.291 -26645 8799.9 -35445 -35445 -0.00026668 -0.00053336 -0.00019049 5.9305e+05 2024-05-08 15:03:33,133 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.152668 Performance: 64.164 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:03:38,690 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 80.613 -26907 8835.3 -35742 -35742 -0.00026668 -0.00059051 -0.00072385 5.932e+05 2024-05-08 15:03:53,635 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.158963 Performance: 64.169 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 15:04:02,772 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 80.56 -26911 8829.5 -35740 -35740 -0.00049527 -0.00036669 -4.7622e-05 5.9344e+05 2024-05-08 15:04:18,227 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.159159 Performance: 64.171 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 15:04:24,635 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 80.96 -26755 8873.4 -35628 -35628 -0.00051431 -0.00060956 -0.00041907 5.9366e+05 2024-05-08 15:04:40,350 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.172673 Performance: 64.175 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 15:04:46,724 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 79.437 -27011 8706.4 -35718 -35718 -0.00030478 -0.00076195 -0.00060956 5.9387e+05 2024-05-08 15:05:02,227 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.169625 Performance: 64.180 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 15:05:09,109 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 79.916 -26956 8758.9 -35715 -35715 -0.00036193 -0.00027621 -0.00057146 5.9406e+05 2024-05-08 15:05:24,257 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.173729 Performance: 64.184 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 15:05:30,758 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 80.288 -26812 8799.7 -35611 -35611 -0.0003524 -0.00053336 -0.00059051 5.9424e+05 2024-05-08 15:05:45,115 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.155984 Performance: 64.189 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 15:05:53,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 79.676 -27039 8732.6 -35772 -35772 -0.00030478 -0.00076195 -0.00054765 5.9442e+05 2024-05-08 15:06:07,490 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.153251 Performance: 64.193 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 15:06:18,910 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 79.251 -27141 8686 -35827 -35827 -0.00033335 -0.0003524 -0.00077147 5.9464e+05 2024-05-08 15:06:34,163 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.160709 Performance: 64.193 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 15:06:40,889 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 80.224 -26959 8792.6 -35751 -35751 -1.9049e-05 -0.00055241 -0.00072385 5.949e+05 2024-05-08 15:06:57,328 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.160805 Performance: 64.196 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 15:07:03,073 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 80.149 -27013 8784.5 -35797 -35797 -0.00026668 -0.00041907 -0.00049527 5.9509e+05 2024-05-08 15:07:18,544 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.151897 Performance: 64.201 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 15:07:24,376 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 79.902 -26990 8757.3 -35747 -35747 -0.00045717 -0.00030478 -0.00013334 5.9537e+05 2024-05-08 15:07:39,682 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.162140 Performance: 64.206 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 15:07:45,568 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 79.245 -27001 8685.3 -35686 -35686 -0.00055241 -0.00034288 -0.00045717 5.9555e+05 2024-05-08 15:08:01,284 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.148824 Performance: 64.211 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 15:08:08,017 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 80.901 -27035 8866.8 -35902 -35902 -0.00049527 -0.00036193 -0.00034288 5.9574e+05 2024-05-08 15:08:24,191 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.155370 Performance: 64.214 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 15:08:33,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 79.167 -26943 8676.8 -35620 -35620 -0.00022858 -0.00060956 -0.00014287 5.9599e+05 2024-05-08 15:08:48,832 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.155217 Performance: 64.216 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 15:08:54,925 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 79.986 -26919 8766.6 -35686 -35686 -0.0003905 0.00011429 -0.00034288 5.9618e+05 2024-05-08 15:09:09,575 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.149693 Performance: 64.221 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:09:19,301 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 80.254 -26932 8795.9 -35728 -35728 -0.00040955 -0.00049527 -0.00037145 5.9641e+05 2024-05-08 15:09:34,669 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.159435 Performance: 64.223 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:09:41,940 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 80.01 -27027 8769.2 -35796 -35796 -0.00019049 -0.00051908 -0.00036193 5.966e+05 2024-05-08 15:09:57,031 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.151724 Performance: 64.227 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:10:03,677 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 80.931 -26668 8870.2 -35538 -35538 -0.0003905 -0.00081909 -0.00062861 5.9683e+05 2024-05-08 15:10:20,002 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.154773 Performance: 64.230 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:10:26,549 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 80.34 -26666 8805.4 -35471 -35471 -0.00030478 -0.00015239 -0.00043812 5.9706e+05 2024-05-08 15:10:42,310 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.158171 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:10:48,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 79.967 -26814 8764.5 -35578 -35578 -0.00061908 -0.00080005 -0.00015239 5.9727e+05 2024-05-08 15:11:04,615 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.159488 Performance: 64.238 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 15:11:11,145 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 80.038 -26920 8772.3 -35692 -35692 -0.00051431 -0.00036193 -8.5719e-05 5.9748e+05 2024-05-08 15:11:26,573 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.150411 Performance: 64.242 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 15:11:33,400 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 80.467 -27000 8819.3 -35819 -35819 -0.00041907 -0.00077623 -0.00026668 5.977e+05 2024-05-08 15:11:48,813 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.148163 Performance: 64.246 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 15:11:56,052 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 79.735 -27200 8739 -35940 -35940 -0.00026668 -0.00040002 -0.00034288 5.9789e+05 2024-05-08 15:12:12,237 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.153773 Performance: 64.249 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 15:12:19,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 79.794 -26964 8745.5 -35710 -35710 -0.00041907 -0.00027621 -0.00045717 5.9816e+05 2024-05-08 15:12:35,143 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.164233 Performance: 64.253 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 15:12:41,211 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 79.895 -27003 8756.6 -35760 -35760 -0.00049527 -0.00071433 -0.00019049 5.9841e+05 2024-05-08 15:12:56,637 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.154257 Performance: 64.257 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 15:13:04,725 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 80.114 -26901 8780.5 -35682 -35682 -0.00049527 -0.00017144 -0.00022858 5.9864e+05 2024-05-08 15:13:20,262 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.155213 Performance: 64.260 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 15:13:27,310 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 79.817 -27023 8748 -35772 -35772 -0.00034288 -0.0006048 -0.00041907 5.9883e+05 2024-05-08 15:13:43,010 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.155348 Performance: 64.263 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 15:13:48,694 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 79.779 -26866 8743.9 -35610 -35610 -0.00032383 -0.00046669 -0.00053336 5.9906e+05 2024-05-08 15:14:04,699 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.155368 Performance: 64.268 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 15:14:11,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 79.719 -26996 8737.3 -35734 -35734 -0.00048574 -0.00076195 -0.00057146 5.9925e+05 2024-05-08 15:14:26,686 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.166306 Performance: 64.272 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 15:14:32,485 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 80.847 -26682 8860.9 -35543 -35543 -0.00024763 -0.00041907 -0.00041907 5.9955e+05 2024-05-08 15:14:47,827 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.147760 Performance: 64.277 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 15:14:53,034 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 80.423 -26919 8814.5 -35734 -35734 -0.00015239 -0.00055241 -2.8573e-05 5.9973e+05 2024-05-08 15:15:09,566 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.154383 Performance: 64.281 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 15:15:15,829 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 79.546 -27209 8718.4 -35927 -35927 -0.00058099 -0.00072385 -5.7146e-05 5.999e+05 2024-05-08 15:15:32,019 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.170868 Performance: 64.285 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 15:15:37,807 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 80.315 -26893 8802.6 -35696 -35696 -0.00040002 -0.00060956 -0.00022858 6.0011e+05 2024-05-08 15:15:52,920 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.161816 Performance: 64.290 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 15:15:58,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 79.266 -27206 8687.7 -35893 -35893 -0.00049527 -0.00047622 -0.00057146 6.003e+05 2024-05-08 15:16:14,561 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.167048 Performance: 64.295 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 15:16:20,804 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 80.306 -26769 8801.6 -35571 -35571 -0.00059051 -0.00040955 -0.00035716 6.0058e+05 2024-05-08 15:16:36,029 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.154078 Performance: 64.299 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 15:16:41,684 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 79.284 -27055 8689.7 -35745 -35745 -0.00059051 -0.00041907 -0.00024763 6.0073e+05 2024-05-08 15:16:57,420 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.164985 Performance: 64.304 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 15:17:04,456 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 79.485 -27059 8711.7 -35771 -35771 -0.00020954 -0.00062861 -0.0004286 6.0094e+05 2024-05-08 15:17:19,827 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.157374 Performance: 64.308 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 15:17:25,350 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 78.826 -27020 8639.5 -35660 -35660 -0.00030478 -0.00049527 -0.00019049 6.0118e+05 2024-05-08 15:17:42,057 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.157364 Performance: 64.312 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 15:17:48,152 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 79.863 -27040 8753 -35793 -35793 -0.00049527 -0.00072385 -0.00087624 6.0136e+05 2024-05-08 15:18:03,488 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.160288 Performance: 64.316 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 15:18:10,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 80.486 -27027 8821.4 -35848 -35848 -0.00041907 -0.00065718 -0.00030478 6.0158e+05 2024-05-08 15:18:25,379 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.163213 Performance: 64.321 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 15:18:29,819 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 80.736 -27017 8848.8 -35866 -35866 -0.00049527 -0.00041907 -0.00028573 6.0179e+05 2024-05-08 15:18:46,768 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.160665 Performance: 64.325 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 15:18:55,668 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 80.732 -26749 8848.4 -35598 -35598 -0.00028573 0 -0.00072861 6.0203e+05 2024-05-08 15:19:11,039 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.156723 Performance: 64.327 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 15:19:16,182 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 79.524 -27081 8715.9 -35797 -35797 -3.8097e-05 -0.00062861 -0.00059051 6.0218e+05 2024-05-08 15:19:32,891 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.155849 Performance: 64.332 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 15:19:38,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 78.772 -27080 8633.5 -35713 -35713 -0.0003905 -0.00060956 -0.00030478 6.0239e+05 2024-05-08 15:19:53,611 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.164918 Performance: 64.337 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 15:20:00,570 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 81.405 -26729 8922.1 -35651 -35651 -0.00043812 -0.0007048 -0.00077147 6.0262e+05 2024-05-08 15:20:15,538 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.154564 Performance: 64.341 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 15:20:21,688 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 79.815 -27001 8747.8 -35749 -35749 -0.000781 -0.00053336 -0.00063813 6.0283e+05 2024-05-08 15:20:36,317 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.149300 Performance: 64.346 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 15:20:50,398 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 80.248 -27086 8795.3 -35881 -35881 -0.00041907 -0.00028573 7.6195e-05 6.03e+05 2024-05-08 15:21:05,307 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.160088 Performance: 64.344 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 15:21:13,152 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 79.838 -27130 8750.4 -35880 -35880 -0.00015239 -0.00083814 -0.00020954 6.0324e+05 2024-05-08 15:21:28,229 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.162756 Performance: 64.348 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 15:21:34,318 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 79.916 -27086 8758.9 -35845 -35845 -0.00043812 -0.00019049 -0.00060956 6.0345e+05 2024-05-08 15:21:49,314 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.156845 Performance: 64.353 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 15:21:54,841 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 80.704 -26768 8845.3 -35613 -35613 -0.0006667 -0.00026668 -0.00038097 6.0375e+05 2024-05-08 15:22:11,376 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.164866 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 15:22:17,752 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 80.329 -26736 8804.1 -35541 -35541 -0.00038097 -0.00034288 -0.00063813 6.0397e+05 2024-05-08 15:22:32,488 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.154730 Performance: 64.362 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 15:22:38,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 80.99 -26966 8876.7 -35843 -35843 -0.00049527 -0.00030478 -0.00062861 6.0411e+05 2024-05-08 15:22:54,386 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.158286 Performance: 64.366 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 15:23:00,103 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 80.613 -26991 8835.3 -35826 -35826 -0.00048098 -0.00015239 -0.00027621 6.0434e+05 2024-05-08 15:23:15,452 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.154376 Performance: 64.371 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 15:23:21,393 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 80.441 -26782 8816.5 -35599 -35599 -0.00041907 -0.00040002 -7.6195e-05 6.0459e+05 2024-05-08 15:23:37,047 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.141525 Performance: 64.375 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 15:23:50,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 79.764 -26885 8742.3 -35627 -35627 -0.00020954 -0.00060003 -0.00011429 6.0479e+05 2024-05-08 15:24:05,741 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.182650 Performance: 64.374 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 15:24:12,116 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 79.572 -26912 8721.2 -35633 -35633 -0.00030478 -0.00064766 -0.00068575 6.0502e+05 2024-05-08 15:24:27,470 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.159314 Performance: 64.378 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 15:24:35,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 80.597 -26796 8833.5 -35629 -35629 -0.00049527 -0.00085719 -0.00068099 6.0528e+05 2024-05-08 15:24:51,799 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.163034 Performance: 64.380 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 15:24:58,992 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 80.315 -26873 8802.6 -35676 -35676 -0.00041907 -0.00060956 -0.00057146 6.0548e+05 2024-05-08 15:25:14,220 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.164955 Performance: 64.384 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 15:25:18,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 79.635 -27170 8728.1 -35898 -35898 -0.00057146 -0.00084767 7.6195e-05 6.0564e+05 2024-05-08 15:25:35,754 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.194844 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 15:25:43,047 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 80.925 -26974 8869.5 -35844 -35844 -0.00036193 -0.00043812 -0.00019049 6.0583e+05 2024-05-08 15:25:57,982 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.168941 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 15:26:04,482 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 80.852 -26989 8861.5 -35851 -35851 3.8097e-05 -0.00051431 -0.00049527 6.0605e+05 2024-05-08 15:26:19,520 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.160397 Performance: 64.397 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 15:26:28,092 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 79.816 -27051 8747.9 -35799 -35799 -0.00029525 -0.00068575 -0.00055241 6.0626e+05 2024-05-08 15:26:42,868 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.148536 Performance: 64.400 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 15:26:50,704 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 79.964 -26873 8764.1 -35637 -35637 -0.00041907 -0.00053336 -0.00065718 6.0653e+05 2024-05-08 15:27:06,045 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.151122 Performance: 64.403 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 15:27:12,192 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 81.442 -26851 8926.2 -35777 -35777 -0.00032383 -0.00067623 -0.00043812 6.0673e+05 2024-05-08 15:27:27,935 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.150426 Performance: 64.407 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 15:27:36,051 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 80 -26900 8768.1 -35669 -35669 -0.00044764 3.8097e-05 -0.00041907 6.0697e+05 2024-05-08 15:27:51,685 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.158972 Performance: 64.409 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 15:27:58,646 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 78.979 -27023 8656.2 -35679 -35679 -0.00030478 -0.00053336 1.9049e-05 6.0716e+05 2024-05-08 15:28:14,273 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.153518 Performance: 64.413 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 15:28:20,656 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 79.998 -26908 8767.9 -35676 -35676 -0.00025716 -0.00067623 -0.0006667 6.0736e+05 2024-05-08 15:28:36,163 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.153388 Performance: 64.417 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 15:28:42,551 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 80.347 -26847 8806.2 -35653 -35653 -0.00034288 -9.5243e-05 -0.00064766 6.076e+05 2024-05-08 15:29:00,387 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.151454 Performance: 64.419 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 15:29:05,891 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 79.288 -27037 8690 -35727 -35727 -0.00036193 -0.00054765 -0.00017144 6.0779e+05 2024-05-08 15:29:21,859 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.154522 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 15:29:28,945 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 79.822 -27086 8748.6 -35834 -35834 -0.00027621 -5.7146e-05 -0.00030478 6.08e+05 2024-05-08 15:29:44,570 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.158894 Performance: 64.427 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 15:29:52,908 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 80.372 -26741 8808.8 -35550 -35550 -0.00051431 -0.00053336 -0.00022858 6.0824e+05 2024-05-08 15:30:08,511 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.157082 Performance: 64.430 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:30:16,804 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 81.143 -26817 8893.4 -35710 -35710 -0.00057146 -0.00055241 -0.00049527 6.0839e+05 2024-05-08 15:30:32,625 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.156698 Performance: 64.432 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:30:40,890 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 78.924 -26933 8650.2 -35583 -35583 -0.00053336 -0.0003524 -0.00050003 6.086e+05 2024-05-08 15:30:56,237 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.155181 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:31:02,610 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 79.974 -27077 8765.3 -35842 -35842 -0.00030478 -0.00047622 -0.00046669 6.088e+05 2024-05-08 15:31:21,382 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.151952 Performance: 64.436 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:31:26,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 79.711 -27029 8736.4 -35765 -35765 -0.00022858 -0.00072385 -0.00049527 6.0901e+05 2024-05-08 15:31:41,686 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.152546 Performance: 64.442 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:31:52,502 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 79.573 -26891 8721.3 -35612 -35612 -0.00040002 -0.00060956 -0.00028573 6.0928e+05 2024-05-08 15:32:07,855 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.153937 Performance: 64.442 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 15:32:14,110 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 79.211 -27099 8681.7 -35781 -35781 -0.00062861 -0.00060956 -0.000781 6.0946e+05 2024-05-08 15:32:29,526 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.162250 Performance: 64.447 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 15:32:34,244 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 78.805 -27197 8637.1 -35834 -35834 -0.00026668 -0.00036193 -0.00040002 6.0967e+05 2024-05-08 15:32:51,043 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.156939 Performance: 64.451 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 15:33:01,060 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 80.71 -26900 8845.9 -35745 -35745 -0.00037621 -0.00064766 -0.0007048 6.0988e+05 2024-05-08 15:33:15,798 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.172943 Performance: 64.453 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 15:33:21,832 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 80.632 -26902 8837.4 -35740 -35740 -0.00040002 -0.00040002 -0.00064766 6.1012e+05 2024-05-08 15:33:37,456 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.150478 Performance: 64.457 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 15:33:44,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 80.37 -27000 8808.6 -35808 -35808 -0.00049527 -0.00050955 -0.00034288 6.1032e+05 2024-05-08 15:33:59,891 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.157446 Performance: 64.461 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 15:34:05,584 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 80.825 -27016 8858.6 -35874 -35874 -0.00034288 -0.00062861 -0.00055241 6.1054e+05 2024-05-08 15:34:20,930 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.158087 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 15:34:27,430 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 80.619 -26803 8836 -35639 -35639 -0.00047622 -0.00060956 -0.00040955 6.1082e+05 2024-05-08 15:34:42,886 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.154641 Performance: 64.470 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 15:34:47,953 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 79.53 -27026 8716.6 -35743 -35743 -0.00062861 -0.00040002 -0.00069528 6.1098e+05 2024-05-08 15:35:02,992 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.151691 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 15:35:10,301 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 79.002 -27057 8658.7 -35716 -35716 -0.00026668 -0.00083814 -0.00013334 6.1122e+05 2024-05-08 15:35:25,759 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.184538 Performance: 64.479 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 15:35:31,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 79.535 -27230 8717.2 -35947 -35947 -0.00032859 -0.00060956 -0.00019049 6.1135e+05 2024-05-08 15:35:47,335 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.142162 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:35:53,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 81.285 -26778 8908.9 -35687 -35687 -0.00019049 -0.00026668 -0.000781 6.1161e+05 2024-05-08 15:36:09,099 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.143597 Performance: 64.487 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:36:16,626 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 80.232 -26833 8793.6 -35626 -35626 -0.00043812 -0.00057146 -3.8097e-05 6.1183e+05 2024-05-08 15:36:31,777 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.134243 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:36:41,066 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 79.404 -27154 8702.8 -35857 -35857 -0.00050479 -4.7622e-05 -0.00045717 6.1202e+05 2024-05-08 15:36:56,843 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.140631 Performance: 64.492 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:37:04,997 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 80.307 -26973 8801.8 -35775 -35775 -0.00050479 -0.00045717 -0.00038097 6.1224e+05 2024-05-08 15:37:20,899 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.136801 Performance: 64.494 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:37:27,538 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 80.312 -26791 8802.3 -35593 -35593 -0.00049527 -0.00018096 -0.00060956 6.125e+05 2024-05-08 15:37:43,782 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.154015 Performance: 64.498 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:37:54,210 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 80.504 -27002 8823.3 -35826 -35826 -0.00040002 -0.0007048 -0.00026668 6.1267e+05 2024-05-08 15:38:13,346 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.150027 Performance: 64.495 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 15:38:20,382 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 78.697 -27255 8625.3 -35880 -35880 -0.00043812 -0.00049527 -0.00034764 6.1288e+05 2024-05-08 15:38:36,438 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.147081 Performance: 64.499 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:38:44,192 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 79.702 -26878 8735.4 -35613 -35613 -0.00038097 -0.00026668 -0.00030478 6.1312e+05 2024-05-08 15:39:00,290 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.144960 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:39:06,413 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 80.318 -26847 8802.9 -35649 -35649 -0.00026668 -0.0006667 -0.00065718 6.133e+05 2024-05-08 15:39:22,835 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.157207 Performance: 64.505 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:39:28,770 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 81.158 -26940 8895 -35835 -35835 -0.0003524 -0.00068575 -0.00069528 6.1347e+05 2024-05-08 15:39:44,529 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.160745 Performance: 64.509 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:39:50,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 79.851 -26921 8751.8 -35673 -35673 -0.00038097 -0.00028573 -0.00011429 6.1372e+05 2024-05-08 15:40:07,344 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.152031 Performance: 64.512 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 15:40:13,260 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 79.97 -26879 8764.8 -35644 -35644 -4.7622e-05 -0.00062861 -7.6195e-05 6.1391e+05 2024-05-08 15:40:29,045 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.162540 Performance: 64.516 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:40:38,284 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 79.967 -26869 8764.5 -35633 -35633 -0.00022858 -0.00045717 -0.00030478 6.141e+05 2024-05-08 15:40:54,798 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.151137 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:41:01,503 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 80.532 -26654 8826.4 -35480 -35480 -0.00041907 -0.00080005 -0.00036193 6.1432e+05 2024-05-08 15:41:17,544 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.152292 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:41:27,944 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 79.22 -27036 8682.6 -35719 -35719 -0.00022858 -0.00049527 3.8097e-05 6.1451e+05 2024-05-08 15:41:44,026 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.157826 Performance: 64.521 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:41:50,962 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 80.611 -26810 8835.1 -35645 -35645 -0.00049527 -0.00049527 -0.0003143 6.1475e+05 2024-05-08 15:42:06,584 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.137723 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:42:12,993 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 79.583 -27081 8722.4 -35803 -35803 -0.00057146 -0.0006667 -0.00060003 6.1497e+05 2024-05-08 15:42:29,126 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.153672 Performance: 64.528 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:42:37,779 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 80.057 -26942 8774.4 -35717 -35717 -0.00057146 -0.00077147 -0.00076195 6.1517e+05 2024-05-08 15:42:54,161 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.157212 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:43:02,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 79.237 -27289 8684.5 -35973 -35973 -0.00043812 -0.00068575 -4.7622e-05 6.1539e+05 2024-05-08 15:43:18,805 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.156194 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 15:43:26,376 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 79.906 -27159 8757.8 -35917 -35917 -0.00047622 -0.00094291 -2.8573e-05 6.1558e+05 2024-05-08 15:43:42,398 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.160489 Performance: 64.534 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:43:51,595 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 80.428 -27146 8815 -35961 -35961 -7.6195e-05 -0.00030478 -0.00010953 6.1577e+05 2024-05-08 15:44:07,243 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.150499 Performance: 64.536 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:44:15,383 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 80.13 -27170 8782.4 -35952 -35952 -0.00022382 -0.00060956 -0.00076195 6.16e+05 2024-05-08 15:44:31,142 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.147191 Performance: 64.538 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:44:39,541 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 80.037 -27051 8772.1 -35823 -35823 -0.00024287 -0.0006667 -0.00024763 6.1621e+05 2024-05-08 15:44:55,151 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.155481 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:45:05,015 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 79.987 -27153 8766.7 -35920 -35920 -0.00045717 -0.00053336 -0.00019049 6.1638e+05 2024-05-08 15:45:20,688 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.161348 Performance: 64.541 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:45:27,948 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 79.293 -27148 8690.6 -35839 -35839 -0.00038097 -0.00044764 -0.00024763 6.166e+05 2024-05-08 15:45:43,558 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.169209 Performance: 64.545 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:45:49,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 80.788 -26830 8854.4 -35684 -35684 9.5243e-05 -0.00060956 -0.00034288 6.1684e+05 2024-05-08 15:46:05,380 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.160305 Performance: 64.549 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 15:46:12,211 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 80.747 -26804 8850 -35654 -35654 -0.00043812 -0.00043812 -0.00041907 6.1704e+05 2024-05-08 15:46:27,583 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.155565 Performance: 64.552 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:46:34,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 80.112 -26951 8780.4 -35731 -35731 -0.00049527 -0.00076195 -0.00050479 6.1725e+05 2024-05-08 15:46:50,311 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.166769 Performance: 64.556 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:46:57,663 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 80.04 -27076 8772.4 -35848 -35848 -0.00051431 -0.00045717 -0.00049527 6.1744e+05 2024-05-08 15:47:12,888 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.166174 Performance: 64.559 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:47:23,364 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 79.992 -26947 8767.2 -35714 -35714 -0.00047622 -0.00052384 -0.00076195 6.1765e+05 2024-05-08 15:47:39,469 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.171455 Performance: 64.559 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:47:48,604 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 79.354 -27107 8697.3 -35805 -35805 -0.00053336 -0.00041907 -0.00089529 6.1786e+05 2024-05-08 15:48:04,056 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.159950 Performance: 64.561 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:48:09,936 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 79.626 -27088 8727.1 -35815 -35815 -0.00013334 -0.00083814 -0.00013334 6.1809e+05 2024-05-08 15:48:25,679 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.195165 Performance: 64.566 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:48:37,608 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 79.089 -27020 8668.3 -35688 -35688 -0.00040002 -0.00072385 -0.00072385 6.1835e+05 2024-05-08 15:48:55,881 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.142282 Performance: 64.563 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:49:02,827 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 79.404 -27045 8702.8 -35748 -35748 -0.00041907 -0.00059051 -0.00049527 6.1859e+05 2024-05-08 15:49:18,795 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.141433 Performance: 64.566 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:49:24,856 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 79.285 -27082 8689.8 -35771 -35771 -0.00053336 -0.00068575 -0.00019049 6.1878e+05 2024-05-08 15:49:41,508 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.130339 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:49:59,986 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 78.421 -27207 8595 -35802 -35802 -0.00037145 -0.0003524 -0.00034288 6.1896e+05 2024-05-08 15:50:15,980 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.146363 Performance: 64.563 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 15:50:22,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 78.892 -26982 8646.7 -35628 -35628 -0.00043812 -0.00060956 -0.00020954 6.1923e+05 2024-05-08 15:50:37,630 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.138984 Performance: 64.567 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:50:44,570 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 79.066 -26991 8665.7 -35656 -35656 -0.00051431 -7.1433e-05 -0.00015239 6.1943e+05 2024-05-08 15:50:59,800 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.133514 Performance: 64.571 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:51:06,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 79.372 -27209 8699.3 -35908 -35908 -0.00036193 -0.00053336 -0.0007429 6.1963e+05 2024-05-08 15:51:22,253 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.130407 Performance: 64.575 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:51:27,561 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 80.93 -26895 8870 -35765 -35765 -0.00026668 -0.00057146 -0.0003143 6.1984e+05 2024-05-08 15:51:44,319 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.146432 Performance: 64.578 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:51:53,646 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 80.331 -26800 8804.3 -35604 -35604 -0.00026668 -0.00049527 -0.00090005 6.2009e+05 2024-05-08 15:52:09,312 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.149149 Performance: 64.580 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:52:15,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 79.011 -27083 8659.7 -35743 -35743 -0.0003905 -0.00032383 -0.00040002 6.203e+05 2024-05-08 15:52:31,819 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.147383 Performance: 64.583 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 15:52:37,717 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 80.808 -26946 8856.6 -35802 -35802 9.5243e-05 -0.00049527 -0.00020954 6.2051e+05 2024-05-08 15:52:53,091 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.151286 Performance: 64.588 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:52:59,190 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 79.798 -26969 8746 -35714 -35714 -0.00036193 -0.00087624 -0.00012382 6.2074e+05 2024-05-08 15:53:14,730 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.153576 Performance: 64.592 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:53:21,847 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 79.82 -26965 8748.4 -35714 -35714 -0.00053336 -0.00034288 -0.00017144 6.2096e+05 2024-05-08 15:53:37,635 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.154284 Performance: 64.595 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:53:44,667 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 79.37 -27126 8699 -35825 -35825 -0.00060956 -0.00024763 -0.00032383 6.2116e+05 2024-05-08 15:54:00,348 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.164704 Performance: 64.599 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 15:54:05,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 79.352 -27118 8697.1 -35815 -35815 -0.00038097 -7.6195e-05 -0.00053813 6.2138e+05 2024-05-08 15:54:21,055 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.151682 Performance: 64.604 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:54:27,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 79.625 -26809 8727 -35536 -35536 -0.00028573 -0.00059051 -0.000781 6.2162e+05 2024-05-08 15:54:43,232 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.150888 Performance: 64.608 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:54:49,305 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 78.99 -27051 8657.4 -35708 -35708 -0.00011905 -0.0007429 -0.00010477 6.2185e+05 2024-05-08 15:55:05,225 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.153370 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:55:10,533 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 80.007 -27101 8768.9 -35870 -35870 -0.00036193 -0.00061908 -0.00080005 6.2202e+05 2024-05-08 15:55:26,479 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.152411 Performance: 64.616 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 15:55:32,711 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 80.621 -26889 8836.2 -35726 -35726 -0.00053336 -0.00040002 -0.00034288 6.2223e+05 2024-05-08 15:55:48,249 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.137194 Performance: 64.620 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:55:57,235 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 79.132 -27202 8672.9 -35874 -35874 -0.00026668 -0.00049527 -0.00085719 6.2239e+05 2024-05-08 15:56:12,676 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.152481 Performance: 64.622 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:56:25,268 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 79.188 -27205 8679.1 -35884 -35884 -0.00026668 -0.00075242 -0.00055717 6.2261e+05 2024-05-08 15:56:40,767 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.144809 Performance: 64.621 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:56:47,657 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 80.901 -27015 8866.8 -35882 -35882 0.00034288 -0.00047622 -0.0006667 6.2285e+05 2024-05-08 15:57:03,278 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.141420 Performance: 64.625 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:57:15,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 81.085 -26890 8887 -35777 -35777 -0.00044764 -3.8097e-05 -0.00076195 6.2307e+05 2024-05-08 15:57:31,224 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.146688 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:57:38,671 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 80.588 -26911 8832.6 -35744 -35744 -0.00038097 -0.00055241 -0.00075242 6.2327e+05 2024-05-08 15:57:56,257 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.152375 Performance: 64.625 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:58:03,475 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 81.146 -27073 8893.7 -35966 -35966 -0.00017144 -0.00043812 -0.00022858 6.2341e+05 2024-05-08 15:58:18,413 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.149989 Performance: 64.629 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:58:30,826 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 79.626 -27089 8727.1 -35816 -35816 -0.00053336 -0.00026668 -0.00053336 6.2366e+05 2024-05-08 15:58:47,309 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.147545 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:58:57,113 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 80.908 -26796 8867.6 -35664 -35664 -0.00060956 -0.00027621 -0.00017144 6.2391e+05 2024-05-08 15:59:12,805 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.146981 Performance: 64.628 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:59:20,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 80.202 -26984 8790.2 -35775 -35775 -0.00041907 -0.00037145 -9.5243e-05 6.241e+05 2024-05-08 15:59:36,547 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.157556 Performance: 64.630 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 15:59:42,770 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 80.159 -27147 8785.5 -35933 -35933 -0.00053336 -0.00053336 -0.00060956 6.2429e+05 2024-05-08 15:59:58,419 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.154488 Performance: 64.634 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 16:00:03,003 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 80.479 -27015 8820.6 -35836 -35836 -0.00053336 -0.00049527 -0.00027144 6.2449e+05 2024-05-08 16:00:20,284 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.143757 Performance: 64.639 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:00:31,995 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 79.993 -26987 8767.3 -35754 -35754 -0.00019049 -0.00079052 -0.00071433 6.247e+05 2024-05-08 16:00:47,673 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.161922 Performance: 64.638 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:00:53,186 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 79.475 -27195 8710.5 -35905 -35905 -0.0003143 -0.00068575 -0.00050479 6.249e+05 2024-05-08 16:01:08,621 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.163942 Performance: 64.643 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:01:19,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 81.386 -26896 8920.1 -35816 -35816 -0.00028573 -0.00053336 -0.00013334 6.2514e+05 2024-05-08 16:01:34,372 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.154047 Performance: 64.644 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:01:40,689 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 78.978 -27158 8656.1 -35814 -35814 -0.00049527 -0.00022858 -7.6195e-05 6.2532e+05 2024-05-08 16:01:56,373 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.153382 Performance: 64.647 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:02:03,685 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 79.825 -27230 8748.9 -35979 -35979 -0.00038097 -0.00024763 -0.00018096 6.2553e+05 2024-05-08 16:02:19,984 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.155734 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 16:02:25,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 79.126 -27117 8672.3 -35789 -35789 -0.00041907 -0.00053336 -0.00041907 6.2576e+05 2024-05-08 16:02:41,145 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.146800 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 16:02:46,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 82.272 -26686 9017.2 -35703 -35703 -7.6195e-05 -0.00051431 -0.00060956 6.2596e+05 2024-05-08 16:03:01,875 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.152588 Performance: 64.660 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 16:03:07,119 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 79.957 -27059 8763.3 -35822 -35822 -0.00038097 -0.00060956 -0.0004286 6.2616e+05 2024-05-08 16:03:23,018 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.160545 Performance: 64.664 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 16:03:29,527 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 80.284 -26968 8799.2 -35768 -35768 -0.00046193 -0.00041907 -0.00048574 6.2638e+05 2024-05-08 16:03:44,537 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.154098 Performance: 64.668 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 16:03:50,909 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 80.319 -26784 8803 -35587 -35587 -0.00050003 -0.00020954 -0.0007048 6.2665e+05 2024-05-08 16:04:06,628 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.146215 Performance: 64.672 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:04:13,032 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 81.329 -26873 8913.8 -35787 -35787 -0.0003143 -0.00040002 -0.00057146 6.2682e+05 2024-05-08 16:04:28,733 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.155267 Performance: 64.676 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:04:38,960 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 78.602 -27148 8614.9 -35763 -35763 -0.00040002 -0.00049527 -0.00040002 6.27e+05 2024-05-08 16:04:54,367 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.141138 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:05:01,828 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 80.612 -26752 8835.1 -35587 -35587 -0.00041907 -0.00067623 -0.00041907 6.2726e+05 2024-05-08 16:05:17,699 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.139833 Performance: 64.680 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:05:24,353 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 79.963 -27103 8764.1 -35867 -35867 -0.00036193 -0.00072385 -0.00083814 6.2744e+05 2024-05-08 16:05:40,369 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.144113 Performance: 64.683 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:05:46,049 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 80.475 -27023 8820.1 -35843 -35843 -0.00041907 -0.00019049 -0.00063813 6.2763e+05 2024-05-08 16:06:01,798 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.157666 Performance: 64.687 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 16:06:07,500 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 82.002 -26683 8987.5 -35670 -35670 -0.00036193 -0.00053336 -0.00041907 6.2785e+05 2024-05-08 16:06:23,292 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.155477 Performance: 64.692 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:06:31,070 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 79.953 -26938 8762.9 -35701 -35701 -0.00045717 -0.00068575 -0.00011429 6.2807e+05 2024-05-08 16:06:46,697 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.170314 Performance: 64.694 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:06:53,009 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 81.092 -26853 8887.8 -35741 -35741 -0.00049527 -0.00036193 -0.00026668 6.2828e+05 2024-05-08 16:07:08,342 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.159683 Performance: 64.699 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:07:15,827 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 80.158 -27065 8785.4 -35850 -35850 -0.00040955 -0.00060956 -0.00020954 6.2848e+05 2024-05-08 16:07:30,809 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.158191 Performance: 64.702 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:07:38,558 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 80.193 -26851 8789.2 -35641 -35641 -0.00038097 -0.00049527 -0.0007429 6.2874e+05 2024-05-08 16:07:54,353 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.154415 Performance: 64.705 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:08:03,903 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 80.509 -27109 8823.9 -35933 -35933 -0.00045717 -0.00045717 -0.00064766 6.2894e+05 2024-05-08 16:08:21,887 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.150793 Performance: 64.704 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 16:08:28,954 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 80.455 -27128 8818 -35946 -35946 -4.7622e-05 -0.00067623 -0.00030478 6.2916e+05 2024-05-08 16:08:45,729 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.193499 Performance: 64.706 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 16:08:49,526 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 79.441 -26981 8706.8 -35688 -35688 -0.00024763 -0.00051431 -0.0007429 6.2945e+05 2024-05-08 16:09:07,020 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.152379 Performance: 64.711 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 16:09:15,568 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 79.951 -26926 8762.7 -35689 -35689 -0.00061908 -0.00045717 -3.8097e-05 6.297e+05 2024-05-08 16:09:31,533 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.155289 Performance: 64.713 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 16:09:37,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 80.052 -26847 8773.8 -35621 -35621 -0.00053336 -0.00051431 -0.00057146 6.2991e+05 2024-05-08 16:09:54,337 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.154008 Performance: 64.716 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 16:10:01,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 80.104 -26979 8779.5 -35758 -35758 -0.00032383 -0.00049527 -0.0007429 6.3017e+05 2024-05-08 16:10:17,017 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.156621 Performance: 64.719 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 16:10:21,611 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 79.424 -27166 8705 -35871 -35871 -0.00045717 -0.00063813 -0.00036193 6.3037e+05 2024-05-08 16:10:38,436 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.151978 Performance: 64.724 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 16:10:44,685 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 79.851 -27006 8751.8 -35757 -35757 -0.00030478 -0.00064766 -0.00032383 6.3059e+05 2024-05-08 16:10:59,885 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.147221 Performance: 64.728 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 16:11:05,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 79.446 -27108 8707.4 -35815 -35815 -0.00050479 -0.00061908 0 6.3083e+05 2024-05-08 16:11:21,002 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.150402 Performance: 64.732 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 16:11:27,063 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 79.583 -26737 8722.4 -35459 -35459 -0.00041907 -0.00076195 -0.00053336 6.311e+05 2024-05-08 16:11:42,351 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.149673 Performance: 64.737 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 16:11:48,548 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 79.635 -26860 8728 -35588 -35588 -0.00060003 -0.00053813 -0.00024763 6.3131e+05 2024-05-08 16:12:04,473 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.157080 Performance: 64.741 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:12:10,538 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 79.583 -26978 8722.4 -35700 -35700 -0.00036193 -0.00049527 -3.8097e-05 6.315e+05 2024-05-08 16:12:26,528 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.151653 Performance: 64.744 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:12:31,913 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 80.778 -26896 8853.4 -35749 -35749 -0.00040002 -0.00055241 -0.00053336 6.3169e+05 2024-05-08 16:12:47,851 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.144155 Performance: 64.749 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:12:55,086 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 79.614 -26907 8725.8 -35632 -35632 -0.0004286 -0.000781 -0.00021906 6.3192e+05 2024-05-08 16:13:10,919 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.136133 Performance: 64.752 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:13:18,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 80.978 -26729 8875.3 -35604 -35604 -0.00045717 -0.00072385 -0.00045717 6.3216e+05 2024-05-08 16:13:34,065 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.150214 Performance: 64.755 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:13:41,081 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 79.263 -27059 8687.3 -35746 -35746 -0.00026668 -0.00060956 -0.00017144 6.3237e+05 2024-05-08 16:13:56,755 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.142940 Performance: 64.758 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:14:03,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 79.428 -27177 8705.4 -35882 -35882 -0.00020954 -0.00059051 -0.00045717 6.3259e+05 2024-05-08 16:14:19,367 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.141175 Performance: 64.761 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:14:27,128 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 81.582 -26825 8941.5 -35767 -35767 -0.00045717 -0.00059051 -0.00045717 6.3286e+05 2024-05-08 16:14:42,735 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.147360 Performance: 64.764 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:14:50,074 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 79.418 -27028 8704.3 -35732 -35732 -0.00055241 -0.00060956 -0.00020477 6.3307e+05 2024-05-08 16:15:05,555 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.146046 Performance: 64.767 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:15:11,782 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 78.294 -27314 8581.2 -35895 -35895 -0.00038097 -0.00038097 -0.00028573 6.3327e+05 2024-05-08 16:15:27,192 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.141291 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:15:33,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 79.285 -27017 8689.7 -35706 -35706 -0.00050479 -0.00016668 -0.00093339 6.3349e+05 2024-05-08 16:15:49,474 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.151518 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 16:15:55,340 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 79.645 -27007 8729.2 -35736 -35736 -0.00057146 -0.00046669 -0.00072385 6.3372e+05 2024-05-08 16:16:11,337 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.154092 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:16:46,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 79.719 -27071 8737.3 -35808 -35808 -0.00043812 -0.00049527 -0.00057146 6.3393e+05 2024-05-08 16:17:01,915 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.129677 Performance: 64.759 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:17:28,276 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 79.123 -27094 8671.9 -35766 -35766 -0.00040955 -0.00059051 -0.00049527 6.3417e+05 2024-05-08 16:17:45,026 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.155134 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:17:56,478 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 80.021 -26921 8770.4 -35692 -35692 -0.00026668 -0.0003143 -0.00024763 6.3435e+05 2024-05-08 16:18:12,005 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.143445 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:18:19,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 80.051 -27023 8773.7 -35797 -35797 -0.00051431 -0.0006667 -0.00057146 6.3455e+05 2024-05-08 16:18:46,257 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.147135 Performance: 64.739 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 16:18:54,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 79.593 -26970 8723.5 -35693 -35693 0.00022858 -0.00036193 -0.00072385 6.3478e+05 2024-05-08 16:19:09,088 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.144769 Performance: 64.743 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:19:15,837 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 80.092 -27136 8778.1 -35914 -35914 -0.00045717 -0.00050479 -0.00027621 6.3498e+05 2024-05-08 16:19:30,939 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.143025 Performance: 64.746 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:19:35,380 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 80.407 -27059 8812.7 -35871 -35871 -0.00041907 -1.9049e-05 -0.00011429 6.352e+05 2024-05-08 16:19:52,376 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.159805 Performance: 64.751 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:20:00,192 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 80.269 -26845 8797.6 -35642 -35642 -0.00038097 -0.00059051 -0.00059051 6.3549e+05 2024-05-08 16:20:15,954 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.155358 Performance: 64.753 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 16:20:21,439 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 79.693 -27164 8734.4 -35898 -35898 -0.00053336 -0.00051431 -1.9049e-05 6.3567e+05 2024-05-08 16:20:37,443 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.154827 Performance: 64.758 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:20:43,243 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 80.127 -26712 8782 -35494 -35494 -3.8097e-05 -0.00024287 -0.00020001 6.3597e+05 2024-05-08 16:21:03,135 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.155644 Performance: 64.758 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:21:09,407 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 79.692 -26998 8734.4 -35732 -35732 -0.00020954 -0.00036193 -0.00021906 6.3616e+05 2024-05-08 16:21:25,183 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.163219 Performance: 64.762 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:21:31,583 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 80.096 -27032 8778.6 -35811 -35811 -0.00045717 -0.00034288 -0.00015239 6.3634e+05 2024-05-08 16:21:48,912 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.170266 Performance: 64.765 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:21:54,907 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 79.135 -27150 8673.3 -35824 -35824 -0.00022858 -0.00060003 -0.00060003 6.3658e+05 2024-05-08 16:22:09,194 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.153891 Performance: 64.770 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:22:17,723 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 81.182 -26798 8897.7 -35695 -35695 -0.000781 -0.00073337 -0.00087624 6.368e+05 2024-05-08 16:22:34,574 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.159520 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 16:22:40,916 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 80.411 -26779 8813.1 -35592 -35592 -0.00047622 -0.00062861 -0.00057146 6.3702e+05 2024-05-08 16:22:56,526 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.160558 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 16:23:02,507 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 80.71 -26781 8845.9 -35627 -35627 -0.00045717 -0.00015239 -0.00049527 6.3723e+05 2024-05-08 16:23:17,601 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.159638 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:23:22,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 80.102 -26964 8779.3 -35743 -35743 -0.0006667 -0.00041907 -0.00022858 6.3741e+05 2024-05-08 16:23:39,980 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.162861 Performance: 64.783 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:23:46,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 80.608 -27041 8834.7 -35875 -35875 -0.00034288 -0.000781 -0.00015239 6.376e+05 2024-05-08 16:24:01,622 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.157765 Performance: 64.787 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:24:11,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 79.551 -27126 8718.9 -35845 -35845 -0.0003905 -0.00065718 -0.00038097 6.3786e+05 2024-05-08 16:24:28,015 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.153415 Performance: 64.787 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:24:34,762 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 79.819 -27011 8748.3 -35760 -35760 -0.00041907 -0.00030478 -0.00011429 6.381e+05 2024-05-08 16:24:50,611 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.160872 Performance: 64.790 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 16:24:57,850 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 80.1 -27036 8779.1 -35815 -35815 -0.00028573 -0.00040002 -0.00028573 6.3829e+05 2024-05-08 16:25:12,546 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.161380 Performance: 64.794 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:25:21,796 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 79.739 -27026 8739.5 -35765 -35765 -0.00053336 -0.00060956 -0.00072385 6.3851e+05 2024-05-08 16:25:37,152 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.148281 Performance: 64.796 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:25:43,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 79.912 -27053 8758.5 -35812 -35812 -0.00035716 -0.00040002 -0.00060956 6.3868e+05 2024-05-08 16:25:59,212 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.149961 Performance: 64.800 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:26:05,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 81.385 -26832 8919.9 -35752 -35752 -0.00060956 -0.00053336 -0.00020954 6.3892e+05 2024-05-08 16:26:21,071 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.158742 Performance: 64.804 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:26:28,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 80.044 -27168 8772.9 -35941 -35941 -0.00014287 -0.00076195 1.9049e-05 6.3911e+05 2024-05-08 16:26:43,051 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.152814 Performance: 64.807 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:26:52,671 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 81.919 -26853 8978.4 -35832 -35832 -0.00015239 -0.00019049 -0.00099053 6.3934e+05 2024-05-08 16:27:10,660 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.147834 Performance: 64.807 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 16:27:16,732 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 79.723 -27070 8737.8 -35807 -35807 -0.00034288 -0.0007429 -0.00083814 6.3954e+05 2024-05-08 16:27:33,475 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.158340 Performance: 64.810 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 16:27:40,070 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 79.488 -27031 8712 -35743 -35743 -0.00028573 -5.2384e-05 -0.00015239 6.3978e+05 2024-05-08 16:27:56,277 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.153452 Performance: 64.813 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 16:28:03,562 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 80.779 -26845 8853.5 -35698 -35698 -0.00053336 -0.00064766 -0.00081909 6.4001e+05 2024-05-08 16:28:18,276 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.150121 Performance: 64.817 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 16:28:24,856 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 80.032 -26966 8771.7 -35738 -35738 -5.7146e-05 3.8097e-05 -0.00047622 6.402e+05 2024-05-08 16:28:40,687 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.151104 Performance: 64.820 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 16:28:46,655 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 79.93 -27024 8760.5 -35784 -35784 -0.00030478 -0.00051431 -0.00047622 6.404e+05 2024-05-08 16:29:02,134 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.150573 Performance: 64.824 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 16:29:08,806 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 80.255 -26820 8796 -35616 -35616 -0.00041907 -0.00047622 -0.00034288 6.4067e+05 2024-05-08 16:29:24,169 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.147180 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:29:28,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 79.916 -27088 8758.9 -35847 -35847 -0.00038097 -0.00057622 -0.00017144 6.409e+05 2024-05-08 16:29:45,657 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.172213 Performance: 64.832 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:29:52,227 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 79.099 -27142 8669.4 -35811 -35811 -0.00028573 -8.5719e-05 -0.00062861 6.411e+05 2024-05-08 16:30:07,889 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.164479 Performance: 64.836 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:30:14,462 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 79.863 -26930 8753.1 -35683 -35683 -0.00026668 -0.00072385 -0.00034288 6.413e+05 2024-05-08 16:30:29,279 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.155694 Performance: 64.840 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 16:30:36,159 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 80.343 -26859 8805.6 -35664 -35664 -0.00050479 -6.667e-05 -0.00023811 6.415e+05 2024-05-08 16:30:51,131 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.153324 Performance: 64.844 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:30:57,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 78.632 -27069 8618.1 -35687 -35687 -0.00052384 -0.00040002 -0.00013334 6.417e+05 2024-05-08 16:31:12,579 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.169036 Performance: 64.848 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:31:20,574 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 80.925 -26795 8869.5 -35664 -35664 -0.00028573 -6.667e-05 -0.00064766 6.419e+05 2024-05-08 16:31:35,361 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.165841 Performance: 64.851 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:31:38,916 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 79.991 -27079 8767.1 -35846 -35846 -0.00029049 -0.00057146 -0.00053336 6.4208e+05 2024-05-08 16:31:54,762 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.150123 Performance: 64.857 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:32:02,707 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 81.128 -26961 8891.7 -35852 -35852 -0.00040002 -3.8097e-05 -0.00053336 6.4227e+05 2024-05-08 16:32:18,137 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.162283 Performance: 64.860 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 16:32:24,524 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 79.55 -27109 8718.8 -35828 -35828 -0.0007429 -0.00033335 -0.00080005 6.425e+05 2024-05-08 16:32:39,968 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.157101 Performance: 64.864 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:32:47,124 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 80.289 -26895 8799.8 -35695 -35695 -0.00064766 -0.00064766 -0.00022858 6.4277e+05 2024-05-08 16:33:02,341 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.152171 Performance: 64.867 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:33:09,015 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 80.49 -27015 8821.8 -35837 -35837 -0.00036193 -0.00062861 -7.1433e-05 6.4297e+05 2024-05-08 16:33:24,518 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.158238 Performance: 64.871 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:33:30,758 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 79.506 -27141 8714 -35855 -35855 -0.00052384 -0.00022858 -0.00018096 6.4318e+05 2024-05-08 16:33:46,009 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.155772 Performance: 64.875 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 16:33:52,049 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 80.204 -26958 8790.5 -35749 -35749 -0.00057146 -0.00069528 -0.00015239 6.4343e+05 2024-05-08 16:34:07,759 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.162405 Performance: 64.879 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:34:15,057 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 79.736 -26905 8739.2 -35644 -35644 0.00017144 -0.00011429 -0.00029525 6.4365e+05 2024-05-08 16:34:30,731 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.163407 Performance: 64.882 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:34:38,004 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 80.91 -26949 8867.8 -35817 -35817 -0.00020954 -0.00067623 -0.00081909 6.4381e+05 2024-05-08 16:34:53,254 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.164551 Performance: 64.885 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:35:00,067 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 79.792 -27196 8745.3 -35941 -35941 -0.00043812 -0.00041907 -0.00032383 6.4404e+05 2024-05-08 16:35:15,413 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.158019 Performance: 64.889 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:35:20,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 79.969 -26828 8764.7 -35593 -35593 -0.00041907 -0.00069528 -0.00034288 6.4424e+05 2024-05-08 16:35:38,177 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.162809 Performance: 64.892 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 16:35:44,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 80.34 -26961 8805.4 -35767 -35767 -0.00057146 -0.00064766 -0.00087624 6.4441e+05 2024-05-08 16:36:00,704 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.169394 Performance: 64.895 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:36:06,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 80.806 -26741 8856.4 -35598 -35598 -0.00049527 -0.00051431 -0.00034288 6.4462e+05 2024-05-08 16:36:21,544 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.167617 Performance: 64.900 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:36:27,451 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 80.289 -26848 8799.7 -35647 -35647 -0.00049527 -0.00036193 -0.00053336 6.448e+05 2024-05-08 16:36:42,952 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.161374 Performance: 64.904 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:36:48,422 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 79.761 -26977 8742 -35719 -35719 -0.00043812 -0.00031907 -0.00049527 6.4508e+05 2024-05-08 16:37:03,518 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.147698 Performance: 64.909 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:37:11,647 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 80.099 -27087 8778.9 -35866 -35866 -0.00040002 -0.00043812 -0.00049527 6.4527e+05 2024-05-08 16:37:26,916 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.149172 Performance: 64.912 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 16:37:32,208 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 80.782 -26700 8853.8 -35554 -35554 -0.00053336 -0.0007429 -0.00038097 6.4551e+05 2024-05-08 16:37:47,530 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.149917 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:37:53,055 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 79.824 -27046 8748.8 -35795 -35795 -0.00045717 -0.00019049 -0.00015239 6.4569e+05 2024-05-08 16:38:09,157 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.140676 Performance: 64.920 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:38:15,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 78.928 -27027 8650.7 -35677 -35677 -0.00038097 -0.00059051 -0.00034288 6.4592e+05 2024-05-08 16:38:31,335 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.151739 Performance: 64.924 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:38:37,620 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 80.384 -26975 8810.2 -35785 -35785 0.00012382 -0.00076195 -9.5243e-05 6.461e+05 2024-05-08 16:38:55,416 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.156819 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:39:02,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 79.489 -27150 8712.1 -35863 -35863 -0.00068575 -0.00068575 -0.00064766 6.4633e+05 2024-05-08 16:39:18,868 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.159369 Performance: 64.929 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 16:39:25,785 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 80.625 -26917 8836.6 -35753 -35753 -0.00043812 -0.00041907 -0.00060956 6.4657e+05 2024-05-08 16:39:41,564 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.161518 Performance: 64.932 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:39:48,838 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 80.219 -27100 8792.1 -35892 -35892 -0.00015239 -0.00022858 -0.0007048 6.4676e+05 2024-05-08 16:40:04,509 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.153046 Performance: 64.935 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:40:11,174 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 79.814 -27041 8747.7 -35789 -35789 -0.00034288 -0.00057146 -0.00041907 6.4699e+05 2024-05-08 16:40:27,358 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.159748 Performance: 64.938 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:40:33,723 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 79.664 -27280 8731.2 -36012 -36012 -0.00038097 -0.00013334 -0.00063813 6.4716e+05 2024-05-08 16:40:49,334 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.153676 Performance: 64.942 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:40:55,296 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 80.433 -27103 8815.5 -35918 -35918 -0.00017144 -0.00068575 -0.00015239 6.4739e+05 2024-05-08 16:41:10,832 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.148095 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:41:20,864 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 80.938 -27004 8870.9 -35875 -35875 -0.00044764 -0.00084767 -0.00022858 6.4757e+05 2024-05-08 16:41:36,840 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.163630 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 16:41:43,061 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 79.983 -27192 8766.3 -35958 -35958 -0.00022858 -0.00052384 -0.00034288 6.4781e+05 2024-05-08 16:41:59,865 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.162923 Performance: 64.949 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:42:06,883 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 79.061 -27385 8665.2 -36051 -36051 -0.00041907 -0.00042383 -0.00033335 6.4801e+05 2024-05-08 16:42:22,987 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.160909 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:42:30,338 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 80.94 -26972 8871.1 -35843 -35843 -0.00041907 -6.667e-05 -0.00057146 6.4825e+05 2024-05-08 16:42:48,566 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.168118 Performance: 64.953 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:42:57,868 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 79.966 -27111 8764.4 -35876 -35876 -0.00015239 -0.00062861 -0.00091434 6.4842e+05 2024-05-08 16:43:15,703 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.190047 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:43:30,633 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 79.246 -27082 8685.5 -35768 -35768 -0.00029049 -0.00060956 -0.00072385 6.4865e+05 2024-05-08 16:43:46,150 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.151531 Performance: 64.949 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:43:51,764 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 80.92 -26812 8868.9 -35681 -35681 -0.00026668 -0.00047622 -0.00037145 6.4884e+05 2024-05-08 16:44:09,605 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.150109 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 16:44:16,920 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 80.355 -26901 8807.1 -35708 -35708 -0.00040955 -0.00026668 -0.00061908 6.49e+05 2024-05-08 16:44:32,448 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.145509 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:44:38,634 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 80.809 -27064 8856.8 -35921 -35921 -0.00022858 -0.0006667 -0.00067623 6.4921e+05 2024-05-08 16:44:57,274 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.148095 Performance: 64.956 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:45:03,515 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 80.469 -26927 8819.5 -35747 -35747 -0.00044764 -0.00022858 -0.00081909 6.4942e+05 2024-05-08 16:45:19,375 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.151068 Performance: 64.960 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:45:25,431 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 79.819 -26988 8748.3 -35736 -35736 -0.00047622 -0.00076195 -0.00026668 6.4963e+05 2024-05-08 16:45:40,961 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.159644 Performance: 64.964 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 16:45:48,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 79.682 -27103 8733.2 -35837 -35837 -0.00033335 -0.00064766 -0.00030478 6.4985e+05 2024-05-08 16:46:03,804 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.160337 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:46:07,988 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 80.721 -26896 8847.2 -35743 -35743 -0.00037145 -0.00053336 -0.00024763 6.5004e+05 2024-05-08 16:46:24,970 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.154049 Performance: 64.971 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:46:32,519 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 79.886 -26959 8755.6 -35714 -35714 -0.00036193 -0.00060956 -0.00030954 6.5023e+05 2024-05-08 16:46:48,555 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.154499 Performance: 64.974 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:46:53,992 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 81.425 -26775 8924.3 -35700 -35700 -0.00043812 -0.0007429 -0.00011429 6.5047e+05 2024-05-08 16:47:10,895 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.154725 Performance: 64.977 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:47:17,580 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 79.453 -27065 8708.2 -35773 -35773 -0.00041907 -0.00068575 -0.00076195 6.5064e+05 2024-05-08 16:47:33,088 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.150141 Performance: 64.980 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 16:47:41,508 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 80.465 -26952 8819 -35771 -35771 -0.00055241 -0.00019049 -0.00041907 6.509e+05 2024-05-08 16:47:56,927 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.157067 Performance: 64.983 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:48:05,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 80.103 -27053 8779.4 -35832 -35832 -0.00057146 -0.0005667 -0.00049527 6.5105e+05 2024-05-08 16:48:21,977 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.151799 Performance: 64.984 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:48:27,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 79.537 -26929 8717.3 -35646 -35646 -0.00018096 -0.00062861 -0.00038097 6.5131e+05 2024-05-08 16:48:43,256 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.159633 Performance: 64.988 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:48:50,259 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 81.281 -26733 8908.5 -35641 -35641 -0.00038097 -0.0004286 -0.00036193 6.515e+05 2024-05-08 16:49:05,515 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.164527 Performance: 64.992 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:49:11,392 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 81.004 -26780 8878.1 -35658 -35658 -0.00030478 -0.00056194 -0.00051431 6.5173e+05 2024-05-08 16:49:26,771 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.162073 Performance: 64.996 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 16:49:32,530 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 80.848 -26897 8861 -35759 -35759 -0.00034288 -0.00061908 -0.00072385 6.5191e+05 2024-05-08 16:49:47,739 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.143452 Performance: 65.000 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:49:58,291 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 80.697 -26943 8844.5 -35788 -35788 -0.00036193 -0.00038097 -0.00073337 6.5211e+05 2024-05-08 16:50:13,779 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.182034 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:50:21,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 79.302 -26965 8691.6 -35656 -35656 -0.00047622 -0.00017144 -0.00083814 6.5231e+05 2024-05-08 16:50:36,752 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.153750 Performance: 65.004 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:50:43,512 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 79.191 -26992 8679.4 -35671 -35671 -0.00040002 -0.00057146 -0.0003143 6.5256e+05 2024-05-08 16:50:59,007 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.167003 Performance: 65.007 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:51:04,800 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 80.207 -26880 8790.8 -35671 -35671 -0.00049527 -0.00020001 -0.00057146 6.5275e+05 2024-05-08 16:51:20,276 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.154465 Performance: 65.011 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:51:26,734 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 80.215 -26839 8791.7 -35630 -35630 -0.00050479 -0.00065718 -0.00068575 6.5296e+05 2024-05-08 16:51:41,755 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.153861 Performance: 65.016 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 16:51:51,724 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 82.041 -26736 8991.8 -35727 -35727 -0.00025716 -0.00011429 -0.00068575 6.5317e+05 2024-05-08 16:52:06,956 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.162019 Performance: 65.017 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:52:15,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 79.206 -26891 8681.1 -35572 -35572 -0.00034288 -0.0007048 -0.00022858 6.5343e+05 2024-05-08 16:52:31,113 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.154048 Performance: 65.019 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:52:37,842 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 80.442 -26797 8816.5 -35613 -35613 -0.00049527 -0.00061908 -0.00036193 6.5363e+05 2024-05-08 16:52:53,413 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.158605 Performance: 65.022 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:52:58,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 79.538 -26947 8717.4 -35664 -35664 -0.00049527 -0.00057146 -5.7146e-05 6.5381e+05 2024-05-08 16:53:15,130 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.154920 Performance: 65.026 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:53:23,053 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 80.45 -26793 8817.4 -35610 -35610 -0.00045717 -0.00057146 -0.00077147 6.5402e+05 2024-05-08 16:53:38,767 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.159868 Performance: 65.028 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:53:45,948 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 79.84 -26894 8750.6 -35644 -35644 -0.00041907 -0.00034764 -0.00017144 6.5423e+05 2024-05-08 16:54:01,609 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.159526 Performance: 65.031 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 16:54:06,130 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 79.011 -27097 8659.7 -35756 -35756 -0.0004286 -0.00085719 -0.00068575 6.5442e+05 2024-05-08 16:54:23,537 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.160120 Performance: 65.035 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:54:30,944 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 80.872 -26674 8863.6 -35538 -35538 -0.00057146 -0.00063813 -0.00034288 6.5465e+05 2024-05-08 16:54:46,019 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.151743 Performance: 65.038 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:54:53,450 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 80.066 -26917 8775.4 -35693 -35693 -0.00019525 -0.00038097 -0.00085243 6.5483e+05 2024-05-08 16:55:09,186 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.159860 Performance: 65.041 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:55:15,242 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 80.038 -26982 8772.3 -35754 -35754 -0.00011429 -0.0006667 -0.00059051 6.5506e+05 2024-05-08 16:55:31,148 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.167811 Performance: 65.045 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:55:37,852 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 79.83 -26989 8749.4 -35738 -35738 -0.00023811 -0.00051431 -0.00036193 6.5527e+05 2024-05-08 16:55:52,729 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.155730 Performance: 65.049 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 16:55:59,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 80.618 -26872 8835.8 -35708 -35708 -0.00041907 -0.00057146 -0.00019049 6.555e+05 2024-05-08 16:56:14,898 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.166727 Performance: 65.052 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:56:22,057 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 80.615 -26865 8835.5 -35700 -35700 -0.00030478 -0.00045717 -0.00034288 6.5572e+05 2024-05-08 16:56:36,516 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.154968 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:56:48,207 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 79.347 -26966 8696.5 -35663 -35663 -0.00045717 -0.00047622 -0.00062861 6.5589e+05 2024-05-08 16:57:02,871 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.135907 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:57:10,610 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 79.062 -27005 8665.2 -35670 -35670 -0.00062861 -0.00055241 -0.00040955 6.5613e+05 2024-05-08 16:57:28,362 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.158490 Performance: 65.057 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:57:36,396 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 79.853 -27058 8752 -35810 -35810 -0.00038097 -0.00063813 -9.5243e-05 6.5636e+05 2024-05-08 16:57:50,952 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.160956 Performance: 65.060 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:57:56,639 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 80.603 -26823 8834.2 -35657 -35657 -0.00028573 -0.00015239 -0.00015715 6.566e+05 2024-05-08 16:58:11,843 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.150967 Performance: 65.065 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:58:17,481 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 79.387 -26994 8701 -35695 -35695 -0.00015239 -0.00045717 -0.00019049 6.5681e+05 2024-05-08 16:58:34,207 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.148355 Performance: 65.068 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:58:41,328 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 79.183 -27175 8678.5 -35853 -35853 -0.00019049 1.9049e-05 -0.00051431 6.5699e+05 2024-05-08 16:58:57,133 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.153751 Performance: 65.071 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 16:59:13,919 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 80.012 -27037 8769.5 -35806 -35806 -0.00034288 -0.00083814 -0.00081909 6.5722e+05 2024-05-08 16:59:29,198 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.157047 Performance: 65.067 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 16:59:44,972 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 78.882 -27133 8645.6 -35778 -35778 -0.00057146 -0.00038097 -9.5243e-06 6.5739e+05 2024-05-08 17:00:00,985 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.158461 Performance: 65.062 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 17:00:08,526 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 79.491 -27021 8712.3 -35734 -35734 -0.00038097 -0.00046669 -0.00079052 6.576e+05 2024-05-08 17:00:24,992 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.157389 Performance: 65.064 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 17:00:35,110 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 80.359 -26991 8807.4 -35798 -35798 -0.00034288 -0.00027621 -0.00083814 6.5779e+05 2024-05-08 17:00:50,777 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.151403 Performance: 65.065 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 17:01:00,235 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 80.726 -26917 8847.6 -35765 -35765 -0.00060003 -0.00051431 -0.00025716 6.5797e+05 2024-05-08 17:01:15,906 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.147651 Performance: 65.066 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 17:01:22,516 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 79.069 -26993 8666 -35659 -35659 -0.00053336 -0.00038097 -0.00032859 6.582e+05 2024-05-08 17:01:38,174 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.150956 Performance: 65.070 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:01:45,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 79.444 -27228 8707.2 -35935 -35935 0.00022858 -0.00019049 -0.00041907 6.5838e+05 2024-05-08 17:02:01,376 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.145972 Performance: 65.072 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:02:09,058 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 80.028 -27147 8771.1 -35919 -35919 -0.00040002 -0.00076195 -0.00068575 6.5863e+05 2024-05-08 17:02:25,180 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.152265 Performance: 65.074 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:02:34,772 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 79.446 -27151 8707.4 -35858 -35858 -0.00041907 -0.00020954 -0.00037145 6.5885e+05 2024-05-08 17:02:50,417 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.151994 Performance: 65.075 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:02:57,225 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 80.566 -26996 8830.2 -35826 -35826 -0.00055241 -0.00021906 -0.00041907 6.5909e+05 2024-05-08 17:03:12,507 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.145772 Performance: 65.079 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:03:18,477 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 80.304 -26861 8801.4 -35662 -35662 -0.00027859 -0.0006667 -0.00029525 6.5934e+05 2024-05-08 17:03:34,027 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.151386 Performance: 65.083 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 17:03:39,316 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 79.663 -27032 8731.2 -35764 -35764 -0.00040002 -0.00074766 -0.00054289 6.5953e+05 2024-05-08 17:03:54,610 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.152389 Performance: 65.088 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 17:04:00,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 80.548 -27035 8828.1 -35863 -35863 -0.00026668 -0.00041907 -0.00072861 6.5972e+05 2024-05-08 17:04:16,687 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.146307 Performance: 65.091 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 17:04:22,472 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 79.861 -27123 8752.9 -35876 -35876 -0.00040955 -0.00057146 -0.00024287 6.5994e+05 2024-05-08 17:04:38,306 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.162325 Performance: 65.095 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 17:04:43,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 80.024 -27048 8770.8 -35818 -35818 -0.00024763 -0.00049527 -0.00027621 6.601e+05 2024-05-08 17:04:59,399 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.160011 Performance: 65.099 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 17:05:04,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 79.973 -27101 8765.1 -35866 -35866 -0.00034288 -0.00043812 -0.00015239 6.6034e+05 2024-05-08 17:05:21,029 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.152031 Performance: 65.103 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:05:25,019 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 79.853 -26814 8752 -35566 -35566 -0.00050955 -0.00068575 -0.00085243 6.6054e+05 2024-05-08 17:05:41,498 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.158864 Performance: 65.108 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:05:47,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 80.498 -26881 8822.7 -35704 -35704 1.9049e-05 -0.00080005 -0.00051431 6.6077e+05 2024-05-08 17:06:03,620 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.161869 Performance: 65.112 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:06:08,155 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 80.358 -26954 8807.3 -35761 -35761 -0.00038097 -0.00095243 -1.9049e-05 6.6096e+05 2024-05-08 17:06:25,309 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.167528 Performance: 65.116 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:06:32,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 79.664 -27071 8731.2 -35802 -35802 -0.00040002 -0.00062861 -0.00049527 6.612e+05 2024-05-08 17:06:47,701 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.154300 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:07:02,176 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 80.188 -26985 8788.7 -35774 -35774 -1.9049e-05 -0.00028573 -0.00034288 6.6141e+05 2024-05-08 17:07:16,690 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.143713 Performance: 65.117 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:07:30,100 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 80.092 -26908 8778.1 -35686 -35686 -0.00049527 -8.5719e-05 -0.00068575 6.6169e+05 2024-05-08 17:07:45,952 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.158756 Performance: 65.115 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:07:53,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 79.74 -27016 8739.6 -35755 -35755 -0.00044288 -0.00024763 -0.00032383 6.6191e+05 2024-05-08 17:08:08,934 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.142477 Performance: 65.118 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:08:16,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 80.094 -26888 8778.4 -35666 -35666 -0.00038097 -0.0007429 -0.00045717 6.6217e+05 2024-05-08 17:08:34,227 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.155065 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 17:08:40,812 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 80.335 -26923 8804.9 -35728 -35728 -0.00040002 -0.00060956 -0.00065718 6.6237e+05 2024-05-08 17:08:57,742 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.151775 Performance: 65.121 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 17:09:03,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 80.392 -27024 8811 -35835 -35835 -0.00049527 -0.00059051 -0.00060003 6.6259e+05 2024-05-08 17:09:19,549 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.139503 Performance: 65.125 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 17:09:25,256 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 79.414 -27061 8703.9 -35765 -35765 -0.00023811 -0.00060956 -0.0004286 6.628e+05 2024-05-08 17:09:41,347 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.139370 Performance: 65.128 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 17:09:47,222 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 79.812 -26894 8747.4 -35641 -35641 -0.00053336 -7.6195e-05 -0.00049527 6.6305e+05 2024-05-08 17:10:03,078 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.151224 Performance: 65.132 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 17:10:11,059 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 80.949 -26827 8872.1 -35699 -35699 -0.00043812 -0.00062861 -0.00043812 6.6328e+05 2024-05-08 17:10:26,630 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.156132 Performance: 65.135 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 17:10:32,161 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 80.432 -26961 8815.5 -35776 -35776 -0.00026668 -0.00054289 -0.00041907 6.6345e+05 2024-05-08 17:10:47,736 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.152851 Performance: 65.139 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:10:53,319 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 79.387 -27013 8700.9 -35714 -35714 -0.00034288 -0.00062861 -0.00038097 6.637e+05 2024-05-08 17:11:09,051 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.140843 Performance: 65.143 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:11:18,238 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 79.121 -26990 8671.7 -35662 -35662 -0.00051431 -0.00062861 -4.7622e-05 6.6388e+05 2024-05-08 17:11:34,301 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.150273 Performance: 65.144 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:11:41,917 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 80.395 -27024 8811.4 -35836 -35836 -0.00026668 -0.00017144 -6.667e-05 6.6407e+05 2024-05-08 17:11:58,179 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.159692 Performance: 65.146 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:12:05,956 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 79.341 -27187 8695.8 -35882 -35882 -0.00064766 -0.000781 -0.00076195 6.6424e+05 2024-05-08 17:12:22,241 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.163150 Performance: 65.148 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:12:28,375 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 79.496 -27280 8712.9 -35993 -35993 -0.00068575 -0.00076195 -0.00059051 6.6443e+05 2024-05-08 17:12:44,783 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.157209 Performance: 65.151 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:12:51,321 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 79.632 -26920 8727.8 -35647 -35647 -0.00038097 -0.00062861 -0.00026668 6.6471e+05 2024-05-08 17:13:09,791 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.168184 Performance: 65.152 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 17:13:16,184 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 79.772 -26976 8743.2 -35719 -35719 -0.00018096 -0.00034288 -0.00030478 6.6492e+05 2024-05-08 17:13:32,137 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.165742 Performance: 65.156 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:13:39,455 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 81.386 -26766 8920 -35686 -35686 -0.00047622 -0.00060956 -0.00072385 6.6514e+05 2024-05-08 17:13:55,158 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.168508 Performance: 65.158 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:14:00,933 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 79.236 -27134 8684.4 -35818 -35818 -0.00028573 -0.00014287 -0.00022858 6.653e+05 2024-05-08 17:14:16,775 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.169507 Performance: 65.162 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:14:20,956 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 81.09 -26772 8887.6 -35659 -35659 -3.3335e-05 -0.00052384 -0.00026668 6.6555e+05 2024-05-08 17:14:38,192 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.170728 Performance: 65.166 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:14:44,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 80.489 -26800 8821.7 -35622 -35622 -0.00041907 -0.00038097 -0.00020954 6.6577e+05 2024-05-08 17:14:59,857 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.158905 Performance: 65.170 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 17:15:06,171 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 79.751 -27056 8740.8 -35797 -35797 -0.00051431 -0.00051431 -0.00062861 6.6592e+05 2024-05-08 17:15:21,916 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.158231 Performance: 65.174 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:15:27,222 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 79.89 -26897 8756 -35653 -35653 -0.00034288 -0.00036193 -0.00076195 6.6614e+05 2024-05-08 17:15:44,333 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.159834 Performance: 65.177 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:15:50,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 79.757 -27038 8741.5 -35779 -35779 -0.00057146 -0.00045241 -0.00011429 6.6632e+05 2024-05-08 17:16:06,362 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.157095 Performance: 65.180 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:16:11,786 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 79.497 -27098 8713 -35811 -35811 -0.00053336 -0.00060956 -0.00045717 6.6653e+05 2024-05-08 17:16:27,704 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.156241 Performance: 65.184 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:16:35,280 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 80.743 -26894 8849.5 -35744 -35744 -0.00038097 -0.00028573 -0.00062861 6.6671e+05 2024-05-08 17:16:51,310 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.160733 Performance: 65.187 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:17:03,403 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 80.535 -27089 8826.7 -35916 -35916 -0.00030478 -0.00051431 -0.00072385 6.6691e+05 2024-05-08 17:17:19,164 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.154981 Performance: 65.186 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:17:26,137 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 79.813 -27239 8747.7 -35986 -35986 -0.00047146 -0.00041907 -0.00080005 6.6712e+05 2024-05-08 17:17:41,808 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.153963 Performance: 65.189 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:17:47,581 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 79.206 -27074 8681 -35755 -35755 -0.00027621 -0.00051431 -0.00022858 6.6735e+05 2024-05-08 17:18:08,788 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.151323 Performance: 65.188 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:18:15,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 80.117 -27237 8780.9 -36018 -36018 -0.00028573 -0.00047622 -0.00080005 6.6751e+05 2024-05-08 17:18:39,244 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.158264 Performance: 65.185 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 17:18:43,778 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 79.578 -26952 8721.8 -35674 -35674 -1.9049e-05 -0.00045717 -0.00054765 6.6778e+05 2024-05-08 17:19:01,199 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.160118 Performance: 65.189 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:19:07,056 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 79.176 -27014 8677.7 -35692 -35692 -0.00060956 -0.00049527 -0.00049527 6.68e+05 2024-05-08 17:19:23,191 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.157458 Performance: 65.192 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:19:31,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 78.899 -27045 8647.5 -35692 -35692 -0.00034288 -1.9049e-05 -0.00034288 6.6819e+05 2024-05-08 17:19:47,444 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.144963 Performance: 65.194 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:19:58,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 81.789 -26895 8964.2 -35859 -35859 -0.00033335 -0.00051431 -0.0006667 6.6838e+05 2024-05-08 17:20:14,167 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.138404 Performance: 65.194 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:20:18,653 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 79.799 -27082 8746.1 -35828 -35828 -0.0003524 -0.00060956 -0.00073337 6.6859e+05 2024-05-08 17:20:36,705 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.145404 Performance: 65.197 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:20:43,927 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 79.448 -27053 8707.6 -35760 -35760 -0.00041907 -0.00064766 -0.00041907 6.6882e+05 2024-05-08 17:20:59,530 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.137985 Performance: 65.200 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:21:05,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 78.927 -26983 8650.4 -35633 -35633 -0.00032383 -0.00033335 -0.00020954 6.6905e+05 2024-05-08 17:21:21,175 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.145104 Performance: 65.204 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 17:21:26,038 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 79.735 -26925 8739 -35664 -35664 -0.00032383 -0.00017144 -0.00064766 6.6926e+05 2024-05-08 17:21:41,920 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.158164 Performance: 65.208 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:21:47,281 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 79.327 -27089 8694.3 -35783 -35783 -0.00017144 -0.00018096 -0.00020954 6.6938e+05 2024-05-08 17:22:02,947 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.156997 Performance: 65.213 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:22:09,097 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 79.814 -26953 8747.7 -35701 -35701 -5.7146e-05 -0.00081909 -0.00013334 6.696e+05 2024-05-08 17:22:24,770 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.153726 Performance: 65.216 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:22:34,611 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 80.297 -26917 8800.7 -35718 -35718 -0.00028573 -0.00057146 -9.5243e-06 6.6979e+05 2024-05-08 17:22:50,055 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.153700 Performance: 65.217 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:22:58,039 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 79.989 -26839 8766.9 -35606 -35606 -0.00015239 -0.00082862 -0.00028573 6.7002e+05 2024-05-08 17:23:12,442 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.157578 Performance: 65.220 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 17:23:19,649 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 78.984 -27020 8656.7 -35677 -35677 -0.00032383 -0.0006667 -0.00043812 6.7024e+05 2024-05-08 17:23:34,989 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.153567 Performance: 65.224 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:23:41,883 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 80.46 -26851 8818.5 -35669 -35669 -0.00017144 -0.00060956 -0.00061432 6.7042e+05 2024-05-08 17:23:57,497 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.166684 Performance: 65.227 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:24:04,861 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 79.987 -27091 8766.6 -35858 -35858 -0.00049527 -0.00015239 -0.00014287 6.7062e+05 2024-05-08 17:24:20,338 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.157969 Performance: 65.230 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:24:28,480 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 79.245 -27217 8685.4 -35902 -35902 -0.00053336 -0.00053336 -0.00069528 6.7088e+05 2024-05-08 17:24:45,932 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.167895 Performance: 65.230 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:24:53,741 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 79.406 -27124 8703 -35827 -35827 -0.00022858 -0.00036193 3.8097e-05 6.7111e+05 2024-05-08 17:25:09,083 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.162420 Performance: 65.233 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:25:15,775 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 81.549 -26839 8937.9 -35777 -35777 -0.00049527 -0.00060956 -0.00019049 6.7132e+05 2024-05-08 17:25:31,317 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.156662 Performance: 65.236 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:25:36,801 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 79.764 -26937 8742.2 -35679 -35679 -0.0003143 -0.00063813 -0.00011429 6.7153e+05 2024-05-08 17:25:52,265 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.159976 Performance: 65.241 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 17:25:58,664 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 80.37 -26997 8808.7 -35806 -35806 -0.00036193 -0.00053336 -0.00060956 6.7174e+05 2024-05-08 17:26:13,644 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.156061 Performance: 65.245 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:26:20,647 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 80.839 -26953 8860 -35813 -35813 -0.00037145 -0.00064766 -0.00076195 6.7199e+05 2024-05-08 17:26:36,365 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.161921 Performance: 65.247 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:26:42,662 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 79.748 -27044 8740.5 -35784 -35784 -0.0004905 -0.00047622 -0.00072385 6.7218e+05 2024-05-08 17:26:58,255 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.155527 Performance: 65.251 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:27:03,405 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 81.447 -26912 8926.7 -35838 -35838 -0.00045717 9.5243e-06 -0.0006667 6.7241e+05 2024-05-08 17:27:18,643 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.164386 Performance: 65.256 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 17:27:23,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 79.234 -26982 8684.2 -35666 -35666 -0.00053336 -0.00041907 -0.00033335 6.7263e+05 2024-05-08 17:27:40,096 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.153560 Performance: 65.260 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:27:46,019 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 79.542 -26804 8717.9 -35522 -35522 -0.00038097 -0.00058099 -0.00072385 6.7288e+05 2024-05-08 17:28:04,141 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.169611 Performance: 65.262 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:28:09,656 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 80.199 -26781 8790 -35571 -35571 -0.00024763 -0.00060956 -0.00011429 6.731e+05 2024-05-08 17:28:25,299 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.157030 Performance: 65.266 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:28:29,997 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 80.554 -26921 8828.8 -35749 -35749 -0.00041907 -0.00045717 -0.00081909 6.7327e+05 2024-05-08 17:28:46,040 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.148951 Performance: 65.270 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:28:53,072 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 79.693 -27033 8734.5 -35768 -35768 -0.00034288 -0.0007048 -0.00083814 6.7354e+05 2024-05-08 17:29:09,181 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.143708 Performance: 65.273 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:29:14,566 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 79.102 -26985 8669.7 -35655 -35655 -7.6195e-05 -0.00040002 -0.00015239 6.7373e+05 2024-05-08 17:29:29,940 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.131896 Performance: 65.277 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:29:45,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 79.841 -26865 8750.7 -35615 -35615 -0.00034288 -0.00051431 -0.00024763 6.7392e+05 2024-05-08 17:30:01,556 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.150877 Performance: 65.273 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 17:30:08,430 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 80.022 -27095 8770.5 -35865 -35865 -0.00030478 -0.00072385 -0.00072385 6.7415e+05 2024-05-08 17:30:24,084 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.155713 Performance: 65.276 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:30:32,501 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 79.575 -27257 8721.5 -35979 -35979 -0.00060003 -0.0004286 -0.00026668 6.7439e+05 2024-05-08 17:30:49,110 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.158172 Performance: 65.278 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:30:53,115 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 79.964 -27087 8764.2 -35851 -35851 -0.00053336 -0.00011429 -0.00045717 6.746e+05 2024-05-08 17:31:09,826 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.161164 Performance: 65.282 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:31:15,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 79.935 -27204 8760.9 -35965 -35965 -0.00059051 -0.00022858 -0.00047622 6.7478e+05 2024-05-08 17:31:31,419 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.157897 Performance: 65.286 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:31:37,056 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 80.012 -27104 8769.4 -35874 -35874 -0.00030478 -0.00029525 -0.00034288 6.7501e+05 2024-05-08 17:31:53,186 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.161406 Performance: 65.290 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 17:31:58,321 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 79.847 -27211 8751.3 -35963 -35963 0.00016906 -0.00056194 -0.00022858 6.7522e+05 2024-05-08 17:32:13,527 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.155644 Performance: 65.294 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:32:19,324 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 79.318 -27121 8693.3 -35815 -35815 -0.00050479 -0.0006667 -0.00032383 6.7546e+05 2024-05-08 17:32:34,482 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.161021 Performance: 65.299 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:32:40,532 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 80.208 -26922 8790.9 -35713 -35713 -0.00052384 -0.00041907 -0.00015239 6.7568e+05 2024-05-08 17:32:55,459 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.149229 Performance: 65.303 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 17:33:01,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 80.652 -26980 8839.6 -35820 -35820 -0.00041431 -0.00024763 -7.1433e-05 6.7587e+05 2024-05-08 17:33:16,951 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.164301 Performance: 65.307 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 17:33:20,752 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 79.36 -27146 8698 -35844 -35844 -0.00038574 -0.00015239 -0.00041907 6.7609e+05 2024-05-08 17:33:37,442 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.157498 Performance: 65.311 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:33:44,244 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 79.661 -27102 8730.9 -35833 -35833 -0.00026668 -0.00019525 -0.00020954 6.7632e+05 2024-05-08 17:33:59,464 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.151899 Performance: 65.315 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:34:06,332 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 80.035 -26872 8772 -35643 -35643 -0.00021906 -0.00011429 -0.00087624 6.7655e+05 2024-05-08 17:34:22,050 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.167840 Performance: 65.318 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:34:28,265 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 80.18 -27018 8787.8 -35806 -35806 -0.00041907 -0.000781 -0.00094291 6.7675e+05 2024-05-08 17:34:43,677 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.161203 Performance: 65.322 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:34:50,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 79.03 -27169 8661.8 -35831 -35831 -0.00041907 7.6195e-05 -0.00064766 6.7695e+05 2024-05-08 17:35:05,883 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.161702 Performance: 65.325 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 17:35:11,636 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 80.61 -27255 8835 -36090 -36090 -0.00037621 -0.00022858 -0.00029525 6.7716e+05 2024-05-08 17:35:27,894 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.162164 Performance: 65.328 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:35:31,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 80.204 -27009 8790.5 -35799 -35799 -0.00029525 -0.00045717 -0.00060956 6.7736e+05 2024-05-08 17:35:48,706 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.172365 Performance: 65.333 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:35:55,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 80.791 -26730 8854.8 -35584 -35584 -0.00038097 -7.6195e-05 -0.00024763 6.7762e+05 2024-05-08 17:36:10,710 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.158005 Performance: 65.336 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:36:17,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 79.376 -26913 8699.7 -35612 -35612 -0.00026192 -0.00051431 -0.00020954 6.7788e+05 2024-05-08 17:36:32,144 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.157494 Performance: 65.340 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:36:39,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 81.069 -26890 8885.2 -35775 -35775 -0.00041907 -0.00037621 -0.0006048 6.7805e+05 2024-05-08 17:36:54,514 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.164843 Performance: 65.343 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 17:37:00,141 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 81.217 -26832 8901.5 -35734 -35734 -0.00045717 -0.00080005 -3.8097e-05 6.7829e+05 2024-05-08 17:37:15,529 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.154713 Performance: 65.348 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:37:21,246 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 79.115 -27063 8671.1 -35734 -35734 -0.00034288 -7.6195e-05 -0.00020954 6.7849e+05 2024-05-08 17:37:36,741 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.146930 Performance: 65.352 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:37:45,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 79.397 -27199 8702.1 -35901 -35901 -0.00034288 -0.00041907 -0.00057146 6.7871e+05 2024-05-08 17:38:00,579 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.151404 Performance: 65.354 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:38:05,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 79.507 -27102 8714.1 -35816 -35816 -0.00045717 -9.5243e-06 -0.00068575 6.7892e+05 2024-05-08 17:38:23,259 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.157319 Performance: 65.357 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:38:31,667 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 80.192 -26882 8789.1 -35672 -35672 -0.00049527 -0.00058099 -0.00060956 6.7912e+05 2024-05-08 17:38:47,673 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.163074 Performance: 65.358 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:38:54,574 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 79.488 -26997 8712 -35709 -35709 -0.00047622 -0.00047622 -0.00029525 6.7929e+05 2024-05-08 17:39:10,499 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.153790 Performance: 65.361 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:39:23,347 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 79.706 -27089 8735.9 -35825 -35825 0.00011429 -0.00026668 -0.00032383 6.7953e+05 2024-05-08 17:39:39,342 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.151241 Performance: 65.359 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 17:39:43,022 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 80.65 -26809 8839.4 -35648 -35648 -0.00034288 -0.00058099 -4.7622e-05 6.7975e+05 2024-05-08 17:40:00,677 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.143593 Performance: 65.363 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:40:06,977 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 81.49 -26865 8931.4 -35797 -35797 -0.00068575 -0.00064766 -0.00076195 6.7997e+05 2024-05-08 17:40:22,423 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.150194 Performance: 65.367 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:40:27,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 79.974 -27148 8765.3 -35913 -35913 -0.00032383 -0.00049527 -0.00047622 6.802e+05 2024-05-08 17:40:45,531 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.145588 Performance: 65.369 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:40:51,763 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 81.174 -26882 8896.7 -35779 -35779 -0.00019049 -7.6195e-05 -0.00064766 6.8043e+05 2024-05-08 17:41:07,689 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.147973 Performance: 65.373 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:41:12,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 80.806 -26874 8856.4 -35730 -35730 -0.00030478 -0.00011429 -0.00087624 6.8063e+05 2024-05-08 17:41:29,681 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.148837 Performance: 65.376 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:41:40,707 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 80.447 -26808 8817.1 -35625 -35625 -0.00023811 -6.667e-05 -0.00089529 6.8086e+05 2024-05-08 17:41:56,360 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.161761 Performance: 65.376 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 17:42:01,874 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 80.407 -26973 8812.7 -35786 -35786 -0.0004286 -0.00034288 -0.00085719 6.8105e+05 2024-05-08 17:42:17,426 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.141759 Performance: 65.380 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:42:23,674 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 80.033 -26958 8771.7 -35729 -35729 -0.00015239 -0.00054289 -0.00065718 6.8129e+05 2024-05-08 17:42:39,815 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.147750 Performance: 65.383 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:42:43,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 80.013 -27012 8769.5 -35782 -35782 0 -0.00055241 -0.00034288 6.8146e+05 2024-05-08 17:43:01,375 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.149362 Performance: 65.387 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:43:07,332 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 78.648 -27175 8619.9 -35795 -35795 3.8097e-05 -0.0007429 -0.00047622 6.8169e+05 2024-05-08 17:43:23,004 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.150441 Performance: 65.391 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:43:32,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 80.414 -26923 8813.5 -35737 -35737 -0.00030478 -0.00060956 -0.00041907 6.8194e+05 2024-05-08 17:43:47,855 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.164362 Performance: 65.392 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:43:53,379 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 79.418 -27011 8704.3 -35715 -35715 -0.00033335 -0.00022858 -9.5243e-05 6.8214e+05 2024-05-08 17:44:09,481 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.149604 Performance: 65.396 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 17:44:18,416 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 80.516 -26967 8824.6 -35791 -35791 -0.00017144 -0.00028573 -0.00072385 6.8233e+05 2024-05-08 17:44:34,775 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.148977 Performance: 65.396 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:44:42,254 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 79.023 -27138 8661 -35799 -35799 -0.00047622 -0.00028573 -0.00043812 6.8254e+05 2024-05-08 17:44:58,868 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.140453 Performance: 65.398 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:45:07,240 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 80.121 -26828 8781.3 -35609 -35609 -0.0007048 -0.00080005 -0.00027621 6.8279e+05 2024-05-08 17:45:22,784 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.141628 Performance: 65.400 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:45:32,352 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 79.825 -27108 8748.9 -35857 -35857 -0.00051431 -0.00045717 -0.00060956 6.8295e+05 2024-05-08 17:45:47,502 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.153299 Performance: 65.401 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:45:54,643 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 79.653 -26958 8730.1 -35688 -35688 -0.00045717 -0.00072385 -0.00060956 6.8321e+05 2024-05-08 17:46:10,120 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.161468 Performance: 65.404 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:46:18,263 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 80.088 -27000 8777.7 -35778 -35778 -0.00060956 -0.00057146 -0.00076195 6.8347e+05 2024-05-08 17:46:33,652 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.159098 Performance: 65.407 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:46:39,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 80.176 -27014 8787.4 -35801 -35801 -0.00038097 -0.00072385 1.9049e-05 6.8368e+05 2024-05-08 17:46:55,156 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.160257 Performance: 65.410 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:47:02,468 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 80.958 -26900 8873.2 -35773 -35773 -0.00045717 -0.00049527 -0.00060956 6.8392e+05 2024-05-08 17:47:17,882 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.155733 Performance: 65.413 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 17:47:26,464 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 79.884 -26943 8755.4 -35698 -35698 -0.00045717 -0.00061194 -0.00042383 6.8416e+05 2024-05-08 17:47:41,649 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.155726 Performance: 65.415 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:47:48,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 79.58 -27096 8722.1 -35818 -35818 -0.00022858 -0.00068575 -0.00057146 6.8438e+05 2024-05-08 17:48:03,736 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.153747 Performance: 65.419 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:48:10,365 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 80.414 -27249 8813.5 -36062 -36062 -8.5719e-05 -0.00087624 -0.0006667 6.8456e+05 2024-05-08 17:48:28,761 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.150939 Performance: 65.420 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:48:35,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 80.129 -27093 8782.3 -35875 -35875 -0.00053336 -0.0007429 -0.00055241 6.8482e+05 2024-05-08 17:48:51,155 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.138426 Performance: 65.423 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:48:55,689 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 79.605 -27195 8724.8 -35920 -35920 -0.00037145 -0.0007429 -0.0003143 6.8506e+05 2024-05-08 17:49:13,686 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.157421 Performance: 65.426 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:49:20,437 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 80.398 -26993 8811.8 -35805 -35805 -0.00034288 -0.00019049 -0.00045717 6.8525e+05 2024-05-08 17:49:36,195 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.155108 Performance: 65.429 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 17:49:42,732 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 79.478 -26968 8710.9 -35679 -35679 -0.00026668 -0.0007048 -0.00041907 6.8546e+05 2024-05-08 17:49:58,716 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.151157 Performance: 65.432 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:50:05,215 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 79.289 -26890 8690.1 -35580 -35580 -0.00053336 -0.0004286 -0.00057622 6.8573e+05 2024-05-08 17:50:21,332 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.166414 Performance: 65.435 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:50:27,226 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 79.557 -27098 8719.5 -35818 -35818 -0.00026668 -0.00055241 -0.00061908 6.8591e+05 2024-05-08 17:50:43,023 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.161326 Performance: 65.438 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:50:49,728 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 79.623 -26968 8726.8 -35694 -35694 3.8097e-05 -0.00040955 -0.0007048 6.8614e+05 2024-05-08 17:51:05,306 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.153020 Performance: 65.442 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:51:14,958 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 80.412 -26704 8813.2 -35518 -35518 -0.00041907 -0.00045717 -0.00063813 6.864e+05 2024-05-08 17:51:30,945 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.150930 Performance: 65.442 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:51:38,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 82.454 -26715 9037 -35752 -35752 -0.00034288 -0.00034288 -0.00045717 6.8659e+05 2024-05-08 17:51:53,825 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.154691 Performance: 65.445 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:52:03,310 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 79.894 -27032 8756.4 -35788 -35788 -0.00049527 -0.00088576 -0.00053336 6.8679e+05 2024-05-08 17:52:18,903 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.147589 Performance: 65.446 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 17:52:25,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 80.34 -27087 8805.4 -35892 -35892 -0.00047622 -7.6195e-05 -0.000781 6.8705e+05 2024-05-08 17:52:40,791 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.143077 Performance: 65.449 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:52:48,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 78.784 -27224 8634.8 -35859 -35859 -0.00011429 -0.00022858 -0.00048574 6.8724e+05 2024-05-08 17:53:03,319 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.140398 Performance: 65.452 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:53:10,907 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 81.679 -26807 8952.1 -35759 -35759 -0.00030478 -7.6195e-05 -0.00075242 6.8749e+05 2024-05-08 17:53:26,638 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.149632 Performance: 65.455 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:53:33,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 79.479 -27180 8711 -35891 -35891 -0.00045717 -0.00068575 -0.00053336 6.8768e+05 2024-05-08 17:53:49,612 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.149450 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:53:56,447 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 79.061 -27166 8665.2 -35831 -35831 -0.00014287 -0.00023811 -0.0007048 6.8792e+05 2024-05-08 17:54:11,586 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.143064 Performance: 65.461 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:54:20,877 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 80.849 -26998 8861.2 -35859 -35859 -0.00052384 -0.00032383 -0.00010477 6.8814e+05 2024-05-08 17:54:36,770 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.156675 Performance: 65.462 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:54:44,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 80.038 -27012 8772.3 -35785 -35785 -0.00064766 -0.00045717 -0.00041907 6.8833e+05 2024-05-08 17:54:59,981 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.157204 Performance: 65.464 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 17:55:06,320 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 80.746 -26933 8849.9 -35783 -35783 -0.00053336 -0.00062861 -0.00049527 6.8853e+05 2024-05-08 17:55:21,892 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.156567 Performance: 65.468 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:55:28,894 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 78.936 -27165 8651.5 -35816 -35816 -0.00055241 -0.00026668 -0.00065718 6.8877e+05 2024-05-08 17:55:43,862 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.133087 Performance: 65.471 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:55:56,495 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 80.073 -27281 8776.1 -36057 -36057 -0.00038097 -0.00019049 -0.00062861 6.8899e+05 2024-05-08 17:56:11,835 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.146684 Performance: 65.470 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:56:20,652 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 80.253 -27100 8795.9 -35896 -35896 -0.00037145 -0.00072385 -0.00073337 6.8922e+05 2024-05-08 17:56:36,064 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.159107 Performance: 65.472 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:56:46,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 79.79 -27217 8745.1 -35962 -35962 -0.00032383 -0.00061432 -0.00043812 6.8942e+05 2024-05-08 17:57:01,200 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.159135 Performance: 65.473 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:57:06,984 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 80.276 -27102 8798.4 -35900 -35900 -0.00039526 -0.000781 3.8097e-05 6.8964e+05 2024-05-08 17:57:22,404 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.159078 Performance: 65.477 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:57:27,362 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 81.713 -26760 8955.8 -35716 -35716 -0.00032383 -5.7146e-05 -0.00041907 6.8986e+05 2024-05-08 17:57:42,946 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.159161 Performance: 65.481 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 17:57:49,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 79.872 -26945 8754.1 -35699 -35699 -0.00032383 -0.00015239 -0.00017144 6.9008e+05 2024-05-08 17:58:04,228 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.151440 Performance: 65.485 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:58:10,224 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 80.145 -26770 8783.9 -35554 -35554 -0.00057146 -0.0007048 0 6.9028e+05 2024-05-08 17:58:25,750 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.187364 Performance: 65.489 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:58:33,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 79.031 -27053 8661.9 -35714 -35714 -0.00034288 -0.00034288 -0.00034288 6.9048e+05 2024-05-08 17:58:49,217 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.156620 Performance: 65.491 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:58:55,516 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 81.023 -26971 8880.2 -35851 -35851 -0.0003905 -0.00034288 -0.00057146 6.9063e+05 2024-05-08 17:59:11,762 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.153318 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:59:19,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 80.17 -27035 8786.7 -35822 -35822 -0.00056194 -0.00047622 -0.00017144 6.9088e+05 2024-05-08 17:59:35,093 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.154980 Performance: 65.496 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 17:59:41,695 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 80.895 -26877 8866.2 -35743 -35743 -0.00045717 -0.00010953 -0.00055241 6.911e+05 2024-05-08 17:59:56,928 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.153993 Performance: 65.500 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 18:00:04,935 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 80.379 -26884 8809.6 -35693 -35693 -0.00057146 -0.00057146 -0.00011429 6.9128e+05 2024-05-08 18:00:20,601 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.157758 Performance: 65.502 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:00:26,419 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 79.708 -27007 8736.1 -35743 -35743 -0.00022858 -0.00057146 -0.00045717 6.9152e+05 2024-05-08 18:00:41,515 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.159861 Performance: 65.506 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:00:47,414 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 79.536 -26884 8717.2 -35601 -35601 -0.00038097 -0.00028573 -0.00051431 6.9173e+05 2024-05-08 18:01:01,504 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.143118 Performance: 65.511 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:01:19,147 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 80.32 -26953 8803.2 -35756 -35756 -0.00040002 -0.00045717 -5.7146e-05 6.9194e+05 2024-05-08 18:01:34,426 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.155461 Performance: 65.506 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:01:41,936 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 80.527 -26820 8825.9 -35646 -35646 -0.00034288 -0.000781 -0.00026668 6.9212e+05 2024-05-08 18:01:57,396 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.152629 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:02:03,302 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 80.287 -26744 8799.6 -35543 -35543 -0.00043812 -0.00055241 -0.00037145 6.9237e+05 2024-05-08 18:02:19,089 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.159666 Performance: 65.512 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:02:24,264 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 79.631 -26847 8727.7 -35575 -35575 -0.00020954 -0.00049527 -0.00038097 6.9254e+05 2024-05-08 18:02:42,468 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.158086 Performance: 65.514 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 18:02:48,118 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 81.234 -26895 8903.3 -35798 -35798 -0.00060956 -0.00060956 -0.00036193 6.9277e+05 2024-05-08 18:03:03,706 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.158949 Performance: 65.518 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:03:09,701 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 80.478 -26917 8820.5 -35737 -35737 -0.00030478 -0.00045717 -0.00072385 6.93e+05 2024-05-08 18:03:26,422 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.152594 Performance: 65.521 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:03:32,391 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 80.657 -27046 8840.2 -35886 -35886 -0.00030478 -0.00089529 -0.00019049 6.9319e+05 2024-05-08 18:03:48,001 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.153903 Performance: 65.525 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:03:57,345 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 79.217 -27001 8682.3 -35684 -35684 -7.6195e-05 -0.00095243 -0.0003905 6.9346e+05 2024-05-08 18:04:12,385 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.149987 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:04:18,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 81.549 -26926 8937.9 -35864 -35864 -0.00038097 0 -0.00059051 6.9365e+05 2024-05-08 18:04:33,968 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.143106 Performance: 65.530 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:04:39,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 80.674 -27004 8841.9 -35846 -35846 -0.00044764 -0.00015239 -0.00027621 6.9389e+05 2024-05-08 18:04:55,018 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.147411 Performance: 65.534 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 18:05:00,201 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 80.197 -27048 8789.7 -35837 -35837 -0.00030478 -0.00051431 -0.00030478 6.9411e+05 2024-05-08 18:05:15,765 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.199314 Performance: 65.538 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:05:23,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 79.822 -26832 8748.5 -35580 -35580 -0.00041907 -0.00038097 -0.00062861 6.9436e+05 2024-05-08 18:05:38,945 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.158023 Performance: 65.541 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:05:46,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 79.762 -27013 8742 -35755 -35755 1.9049e-05 -0.00037145 -0.00060003 6.9454e+05 2024-05-08 18:06:01,260 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.150961 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:06:10,670 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 80.611 -26705 8835.1 -35541 -35541 -0.00072385 -0.00060956 -0.00068575 6.9482e+05 2024-05-08 18:06:26,552 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.157737 Performance: 65.545 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:06:34,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 80.389 -26966 8810.7 -35777 -35777 -0.00060956 -0.00045717 -0.00064766 6.9497e+05 2024-05-08 18:06:49,531 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.156824 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:06:59,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 79.698 -26999 8735 -35734 -35734 -0.00045717 -0.00080005 -0.00087624 6.9518e+05 2024-05-08 18:07:15,262 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.165146 Performance: 65.548 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:07:23,563 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 79.922 -26949 8759.6 -35708 -35708 -0.00030478 -0.00062384 -0.00062861 6.9542e+05 2024-05-08 18:07:39,394 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.167384 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:07:52,293 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 80.058 -26931 8774.5 -35705 -35705 -0.00030478 -0.00076195 -0.00013334 6.9564e+05 2024-05-08 18:08:08,666 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.158097 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:08:15,594 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 80.653 -26873 8839.7 -35713 -35713 -0.00040002 -0.00011429 -0.00032383 6.9587e+05 2024-05-08 18:08:31,069 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.157315 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 18:08:37,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 78.867 -26894 8643.9 -35538 -35538 -0.00030478 -0.00062861 -0.00083814 6.9611e+05 2024-05-08 18:08:53,041 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.147256 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:08:59,187 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 79.923 -26756 8759.7 -35515 -35515 7.6195e-05 -0.00083814 -3.8097e-05 6.963e+05 2024-05-08 18:09:16,920 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.156431 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:09:23,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 80.073 -26929 8776.1 -35705 -35705 -0.00032859 -0.00045717 -0.00011429 6.9645e+05 2024-05-08 18:09:39,745 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.157563 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:09:48,850 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 79.355 -26932 8697.4 -35629 -35629 -0.00017144 -0.00045717 -0.00036193 6.967e+05 2024-05-08 18:10:04,330 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.153696 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:10:11,039 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 80.112 -26863 8780.4 -35644 -35644 -0.00083814 -0.00018096 -0.00030478 6.969e+05 2024-05-08 18:10:27,037 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.161404 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:10:32,071 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 79.889 -26947 8756 -35703 -35703 -0.00045717 -0.00030478 -9.5243e-05 6.9712e+05 2024-05-08 18:10:47,893 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.155016 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 18:10:53,427 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 80.838 -26867 8860 -35727 -35727 -0.00030478 -0.00085719 -0.0005667 6.9733e+05 2024-05-08 18:11:08,915 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.155649 Performance: 65.571 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:11:13,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 79.973 -27009 8765.1 -35774 -35774 -0.00030478 -0.00041907 -0.00053336 6.9755e+05 2024-05-08 18:11:30,335 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.162827 Performance: 65.574 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:11:36,699 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 80.079 -26847 8776.8 -35624 -35624 -0.00085719 -9.5243e-06 -0.00055241 6.9781e+05 2024-05-08 18:11:52,079 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.162537 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:11:58,313 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 81.049 -26821 8883 -35704 -35704 -0.00034288 -0.00079052 -0.00051431 6.9797e+05 2024-05-08 18:12:13,791 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.157365 Performance: 65.581 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:12:17,573 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 80.341 -27045 8805.4 -35850 -35850 -0.00026668 -0.00045717 -0.00019049 6.9816e+05 2024-05-08 18:12:34,813 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.147227 Performance: 65.585 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 18:12:39,886 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 81.401 -26858 8921.6 -35780 -35780 -0.00038097 -0.00046669 -0.00032383 6.9842e+05 2024-05-08 18:12:55,420 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.164281 Performance: 65.590 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:13:00,685 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 80.116 -26902 8780.8 -35683 -35683 -0.00041907 -0.00064766 -0.00059051 6.9862e+05 2024-05-08 18:13:16,199 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.160184 Performance: 65.594 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:13:21,800 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 80.028 -27002 8771.2 -35773 -35773 7.6195e-05 -0.00056194 -0.00024763 6.9887e+05 2024-05-08 18:13:36,095 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.135466 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:13:42,071 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 79.816 -26986 8747.9 -35734 -35734 0.00015239 -7.6195e-05 -0.00041907 6.9906e+05 2024-05-08 18:13:57,351 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.146288 Performance: 65.603 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 18:14:03,850 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 81.513 -26792 8934 -35726 -35726 -0.00055241 -9.5243e-05 -0.00022858 6.9926e+05 2024-05-08 18:14:19,538 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.147451 Performance: 65.606 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:14:25,103 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 80.082 -26949 8777.1 -35726 -35726 -0.00020954 -0.00055241 -0.00026668 6.9949e+05 2024-05-08 18:14:40,763 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.168677 Performance: 65.610 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:14:54,821 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 80.014 -27109 8769.6 -35878 -35878 -0.00043812 -0.00049527 -0.00053336 6.997e+05 2024-05-08 18:15:10,343 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.155108 Performance: 65.607 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:15:17,917 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 79.278 -27058 8689 -35747 -35747 -0.0007429 -0.00038097 -0.00068575 6.9994e+05 2024-05-08 18:15:33,448 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.149658 Performance: 65.610 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:15:42,087 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 79.282 -27005 8689.4 -35694 -35694 -0.00019049 -0.00063813 -0.00028573 7.0016e+05 2024-05-08 18:15:57,543 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.139817 Performance: 65.612 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:04,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 80.226 -27031 8792.8 -35824 -35824 -0.00041907 -0.00040955 -8.0957e-05 7.0038e+05 2024-05-08 18:16:20,373 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.157952 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:32,381 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 79.65 -26884 8729.8 -35614 -35614 -0.00047622 -0.00021906 -0.00045717 7.006e+05 2024-05-08 18:16:47,064 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.143651 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:16:54,904 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 80.059 -27052 8774.6 -35827 -35827 -5.7146e-05 -0.00045717 -0.00041907 7.0078e+05 2024-05-08 18:17:13,777 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.154930 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:17:21,301 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 79.11 -27184 8670.6 -35855 -35855 -0.0003143 -0.00038097 -0.00064766 7.0101e+05 2024-05-08 18:17:36,505 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.159062 Performance: 65.616 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:17:42,360 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 79.842 -26921 8750.7 -35672 -35672 -0.00053336 -0.00040002 -0.00068575 7.0125e+05 2024-05-08 18:17:58,756 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.157328 Performance: 65.619 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 18:18:04,794 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 79.828 -27029 8749.2 -35779 -35779 -0.00038097 -0.00054289 -0.0007429 7.0149e+05 2024-05-08 18:18:19,414 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.158836 Performance: 65.624 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:18:24,631 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 79.57 -27036 8721 -35757 -35757 -0.00029525 -0.00024763 -0.00068575 7.0169e+05 2024-05-08 18:18:40,214 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.158241 Performance: 65.628 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:18:45,796 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 80.076 -27082 8776.5 -35859 -35859 -0.00030478 -0.00026668 -0.00062861 7.0187e+05 2024-05-08 18:19:00,924 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.140805 Performance: 65.632 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:19:22,862 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 80.922 -26868 8869.1 -35737 -35737 -0.00071433 -0.0002143 -0.00081909 7.0216e+05 2024-05-08 18:19:38,452 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.154323 Performance: 65.624 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:19:45,601 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 79.967 -26965 8764.4 -35729 -35729 -0.00050479 -0.00076671 -0.00046669 7.0233e+05 2024-05-08 18:20:00,838 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.161557 Performance: 65.627 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:20:09,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 78.724 -27037 8628.3 -35666 -35666 -0.00060003 -0.00060956 -0.00025716 7.0257e+05 2024-05-08 18:20:25,187 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.162664 Performance: 65.628 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:20:36,168 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 78.292 -27251 8580.9 -35832 -35832 -0.00036193 -0.00030478 -0.00019049 7.0274e+05 2024-05-08 18:20:51,099 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.157205 Performance: 65.629 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:20:56,376 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 80.252 -27048 8795.7 -35844 -35844 -0.00043812 -0.00041907 -0.00068575 7.0296e+05 2024-05-08 18:21:11,814 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.156107 Performance: 65.633 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:21:17,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 79.005 -27163 8659.1 -35822 -35822 0 -4.7622e-05 -0.0006667 7.0321e+05 2024-05-08 18:21:32,208 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.151825 Performance: 65.637 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 18:21:37,505 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 79.314 -27106 8692.9 -35799 -35799 -0.00064766 -0.00064766 -0.00051431 7.0341e+05 2024-05-08 18:21:54,513 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.147626 Performance: 65.640 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:22:01,439 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 79.139 -27081 8673.8 -35755 -35755 -0.00028573 -0.0003524 -0.0004286 7.0364e+05 2024-05-08 18:22:16,738 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.144439 Performance: 65.643 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:22:21,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 80.816 -26938 8857.5 -35796 -35796 -0.00049527 -0.00022858 -0.00045717 7.0385e+05 2024-05-08 18:22:37,383 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.151011 Performance: 65.648 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:22:43,060 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 79.75 -26910 8740.7 -35650 -35650 -0.00038097 -0.0006667 -0.00060956 7.041e+05 2024-05-08 18:22:58,672 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.161532 Performance: 65.652 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 18:23:03,879 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 79.459 -26908 8708.8 -35617 -35617 -0.00036193 -0.00068575 -0.0007048 7.0433e+05 2024-05-08 18:23:19,575 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.154934 Performance: 65.656 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:23:25,654 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 79.628 -26849 8727.3 -35576 -35576 -0.00034288 -0.00079052 -0.00067623 7.045e+05 2024-05-08 18:23:41,560 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.162135 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:23:45,771 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 80.142 -26775 8783.7 -35559 -35559 -0.0003524 -0.00011429 -0.00030478 7.0475e+05 2024-05-08 18:24:02,944 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.156399 Performance: 65.663 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 18:24:09,653 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 79.106 -27124 8670.1 -35794 -35794 -0.0003905 -0.00057146 -0.0005286 7.0494e+05 2024-05-08 18:24:25,721 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.190290 Performance: 65.665 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:24:30,174 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 79.243 -27078 8685.1 -35763 -35763 -0.00038097 -7.6195e-05 -0.00060956 7.0515e+05 2024-05-08 18:24:46,796 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.160306 Performance: 65.669 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 18:24:52,085 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 81.305 -26886 8911.1 -35798 -35798 -0.00053336 -0.00080005 -0.00032383 7.0536e+05 2024-05-08 18:25:08,339 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.158707 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:25:14,199 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 80.07 -27043 8775.8 -35819 -35819 -0.00046669 -0.00068575 -0.00060956 7.056e+05 2024-05-08 18:25:29,954 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.149255 Performance: 65.676 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:25:35,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 79.638 -26961 8728.5 -35690 -35690 -0.00049527 -8.5719e-05 -0.00027621 7.0583e+05 2024-05-08 18:25:51,307 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.161270 Performance: 65.680 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:25:55,341 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 79.754 -26930 8741.1 -35671 -35671 -0.00071433 -3.8097e-05 -0.00039526 7.0606e+05 2024-05-08 18:26:12,346 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.160647 Performance: 65.684 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:26:18,473 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 80.231 -26747 8793.5 -35541 -35541 7.6195e-05 -0.0007048 -0.00055241 7.0634e+05 2024-05-08 18:26:33,551 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.158528 Performance: 65.688 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 18:26:38,870 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 79.895 -26871 8756.6 -35628 -35628 -0.00043812 -0.00073337 -0.0006048 7.0649e+05 2024-05-08 18:26:54,374 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.171255 Performance: 65.692 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:26:59,132 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 80.64 -26755 8838.2 -35593 -35593 -0.00049527 -0.00060956 -0.00014287 7.0672e+05 2024-05-08 18:27:15,848 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.163326 Performance: 65.696 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:27:23,822 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 79.774 -26929 8743.3 -35672 -35672 -0.00022858 -0.00047622 -0.00049527 7.0697e+05 2024-05-08 18:27:39,950 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.156768 Performance: 65.697 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:27:47,568 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 79.704 -26805 8735.7 -35541 -35541 -0.00041907 -0.00036193 -0.00027621 7.0716e+05 2024-05-08 18:28:04,515 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.161796 Performance: 65.699 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:28:09,050 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 79.298 -26961 8691.2 -35652 -35652 -0.00062861 -0.00059051 -0.00030478 7.0735e+05 2024-05-08 18:28:25,794 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.176441 Performance: 65.703 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:28:31,508 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 79.913 -26872 8758.5 -35631 -35631 -0.00043336 -0.00068575 -0.00049527 7.0756e+05 2024-05-08 18:28:47,232 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.160733 Performance: 65.706 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 18:28:52,588 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 79.742 -26948 8739.8 -35688 -35688 -0.00026668 -0.00055717 -0.00015239 7.0777e+05 2024-05-08 18:29:08,718 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.160319 Performance: 65.710 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:29:14,238 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 80.974 -26705 8874.9 -35580 -35580 -0.00026668 -0.00060956 -9.5243e-05 7.0801e+05 2024-05-08 18:29:30,476 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.159814 Performance: 65.713 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:29:34,090 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 80.121 -26987 8781.4 -35768 -35768 3.8097e-05 -0.00022858 -0.00060956 7.0819e+05 2024-05-08 18:29:51,967 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.154982 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:29:59,287 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 79.777 -27007 8743.6 -35751 -35751 -0.00041907 -0.00045717 -9.5243e-06 7.0838e+05 2024-05-08 18:30:14,577 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.160418 Performance: 65.720 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:30:20,747 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 77.892 -26990 8537.1 -35527 -35527 -0.00032383 -0.00057146 -0.00012858 7.0862e+05 2024-05-08 18:30:35,890 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.158912 Performance: 65.723 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:30:39,934 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 80.31 -26943 8802 -35745 -35745 -0.00040002 -0.00041907 -0.00075242 7.0877e+05 2024-05-08 18:30:57,148 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.149958 Performance: 65.727 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 18:31:11,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 80.115 -26984 8780.7 -35765 -35765 -0.00049527 -0.00022858 -0.00019049 7.0902e+05 2024-05-08 18:31:27,297 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.157475 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:31:35,768 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 81.124 -26889 8891.3 -35780 -35780 -0.00045717 -0.0006667 -0.00048098 7.0926e+05 2024-05-08 18:31:54,012 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.157302 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 18:32:00,286 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 82.488 -26762 9040.8 -35803 -35803 -7.1433e-05 -0.00068575 -0.00030478 7.0944e+05 2024-05-08 18:32:15,336 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.161502 Performance: 65.728 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 18:32:20,735 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 79.519 -27148 8715.4 -35864 -35864 -0.00043812 -0.00049527 -0.00032383 7.0966e+05 2024-05-08 18:32:36,473 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.161172 Performance: 65.732 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 18:32:42,501 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 80.132 -26973 8782.6 -35756 -35756 -0.00027621 -0.00012382 -0.00072385 7.0988e+05 2024-05-08 18:32:57,621 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.156204 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 18:33:04,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 79.984 -26913 8766.3 -35680 -35680 -0.00049527 -0.00060956 -0.00049527 7.1006e+05 2024-05-08 18:33:20,102 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.162177 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 18:33:25,330 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 80.225 -26994 8792.8 -35787 -35787 -0.00059051 -0.00050479 -0.00041907 7.1024e+05 2024-05-08 18:33:40,877 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.156631 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:33:47,326 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 79.821 -26874 8748.5 -35623 -35623 -0.00040955 -0.00029525 -0.00022858 7.1048e+05 2024-05-08 18:34:02,456 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.160637 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:34:07,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 80.174 -26914 8787.2 -35701 -35701 -0.00028573 -0.00054289 -0.00043812 7.1071e+05 2024-05-08 18:34:22,383 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.139497 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:34:32,546 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 80.221 -27017 8792.3 -35810 -35810 -0.00013334 -0.00050479 -0.00053336 7.1093e+05 2024-05-08 18:34:47,390 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.154261 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:34:52,812 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 81.602 -26878 8943.7 -35822 -35822 -0.00038097 -0.00060956 -0.00045717 7.1118e+05 2024-05-08 18:35:08,331 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.137956 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:35:14,583 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 80.485 -26762 8821.3 -35583 -35583 -0.00045717 -0.00077147 -0.00033335 7.114e+05 2024-05-08 18:35:30,366 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.166146 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 18:35:35,912 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 81.769 -26682 8962 -35644 -35644 -0.00040002 -0.00054289 -0.00049527 7.1163e+05 2024-05-08 18:35:51,713 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.149722 Performance: 65.763 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 18:35:57,626 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 78.941 -26993 8652 -35645 -35645 -0.00026668 -0.00060241 -0.00072385 7.1189e+05 2024-05-08 18:36:13,554 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.152764 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 18:36:20,039 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 79.788 -27020 8744.8 -35765 -35765 -0.00060956 -0.00060956 -0.00015239 7.1208e+05 2024-05-08 18:36:35,793 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.174662 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 18:36:40,799 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 80.564 -26827 8829.9 -35657 -35657 -0.00021906 -0.00060956 -0.00053336 7.123e+05 2024-05-08 18:36:56,138 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.153862 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 18:37:06,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 80.497 -26801 8822.6 -35624 -35624 -0.00031907 -0.00055241 -0.00058099 7.1248e+05 2024-05-08 18:37:21,895 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.162169 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 18:37:27,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 81.136 -26747 8892.6 -35640 -35640 -0.0003524 -0.00062861 -0.0007048 7.1273e+05 2024-05-08 18:37:42,378 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.159781 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 18:37:47,535 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 80 -26798 8768.1 -35566 -35566 -0.00041907 -0.00059051 -0.00057146 7.1296e+05 2024-05-08 18:38:03,191 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.161700 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 18:38:10,067 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 78.94 -27009 8652 -35661 -35661 -0.00018096 -5.7146e-05 -0.00028573 7.1317e+05 2024-05-08 18:38:25,311 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.171326 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 18:38:31,141 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 81.523 -26640 8935 -35575 -35575 -0.00041907 -0.00022858 -0.00070004 7.1336e+05 2024-05-08 18:38:46,278 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.151567 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 18:38:52,370 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 79.723 -26921 8737.8 -35658 -35658 -0.00028573 -0.00018096 -0.00083814 7.1355e+05 2024-05-08 18:39:07,426 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.155702 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 18:39:13,239 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 80.326 -26999 8803.8 -35802 -35802 -0.00055241 -7.6195e-05 -0.00064766 7.1376e+05 2024-05-08 18:39:28,969 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.143029 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:39:36,396 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 82.142 -26610 9002.9 -35613 -35613 -0.00030478 -0.00015239 -0.00049527 7.1397e+05 2024-05-08 18:39:51,359 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.145478 Performance: 65.800 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:39:55,790 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 80.071 -27032 8775.9 -35808 -35808 -0.00055241 -0.00043812 -0.00053336 7.1416e+05 2024-05-08 18:40:14,567 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.140292 Performance: 65.802 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:40:21,072 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 80.003 -27011 8768.4 -35779 -35779 -0.00015715 -0.00018096 -0.00059051 7.1434e+05 2024-05-08 18:40:36,941 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.147118 Performance: 65.805 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:40:47,156 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 80.769 -26991 8852.4 -35843 -35843 -0.0003524 -0.00068575 -0.00068575 7.1457e+05 2024-05-08 18:41:03,070 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.149885 Performance: 65.805 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:41:07,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 80.02 -26981 8770.3 -35752 -35752 -0.00043812 -0.00030478 -0.00095243 7.148e+05 2024-05-08 18:41:24,403 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.145994 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:41:36,652 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 80.944 -26734 8871.6 -35605 -35605 -0.00036193 -0.00060003 -0.00068575 7.15e+05 2024-05-08 18:41:52,289 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.148938 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:42:02,469 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 80.078 -27026 8776.6 -35803 -35803 -0.00036193 -0.00049527 -0.00040955 7.152e+05 2024-05-08 18:42:17,801 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.158914 Performance: 65.808 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:42:25,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 80.668 -26994 8841.3 -35836 -35836 0.00045717 -0.00022858 -0.00051431 7.1541e+05 2024-05-08 18:42:41,681 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.166021 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:42:53,770 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 79.912 -27110 8758.4 -35868 -35868 -0.00043812 -0.00064766 -0.00045717 7.1564e+05 2024-05-08 18:43:09,550 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.156760 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 18:43:14,356 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 79.961 -26867 8763.8 -35631 -35631 -0.00060956 -0.00053336 -0.00049527 7.1592e+05 2024-05-08 18:43:31,552 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.156000 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:43:37,414 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 79.909 -27035 8758.1 -35793 -35793 -0.00036193 -0.000781 -3.8097e-05 7.1611e+05 2024-05-08 18:43:53,060 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.165331 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:44:01,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 80.081 -27072 8777 -35849 -35849 -0.00057146 -0.00026668 -0.00059051 7.1631e+05 2024-05-08 18:44:17,517 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.158243 Performance: 65.817 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:44:27,250 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 79.677 -27093 8732.7 -35826 -35826 0 -0.00038097 -0.00083814 7.1652e+05 2024-05-08 18:44:42,349 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.164497 Performance: 65.818 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:44:50,691 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 80.44 -26959 8816.3 -35775 -35775 -0.00041907 -0.00041907 -0.00072385 7.1673e+05 2024-05-08 18:45:04,551 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.152935 Performance: 65.821 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:45:10,186 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 79.043 -27195 8663.2 -35858 -35858 -0.00071909 -0.00055241 -0.00020954 7.1692e+05 2024-05-08 18:45:26,064 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.154561 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:45:39,523 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 79.904 -27159 8757.6 -35917 -35917 -0.00052384 -0.00064766 -0.0006667 7.1714e+05 2024-05-08 18:45:54,957 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.166372 Performance: 65.822 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:46:02,791 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 80.086 -26995 8777.5 -35772 -35772 -0.00054289 -0.00044288 -0.00057146 7.174e+05 2024-05-08 18:46:18,191 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.164346 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:46:25,141 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 80.176 -26977 8787.4 -35764 -35764 -0.00057146 -0.0007048 -0.00059051 7.1759e+05 2024-05-08 18:46:40,302 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.152262 Performance: 65.828 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 18:46:45,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 80.2 -26942 8790.1 -35733 -35733 -0.00055241 -0.00036193 -0.00043812 7.1778e+05 2024-05-08 18:47:01,322 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.155817 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:47:12,005 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 79.27 -27098 8688.1 -35786 -35786 -0.00028573 -0.00061908 -0.00011429 7.1795e+05 2024-05-08 18:47:26,697 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.152007 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:47:33,122 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 79.199 -27054 8680.3 -35734 -35734 -0.00041907 -0.00049527 -0.00040478 7.1819e+05 2024-05-08 18:47:48,829 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.156062 Performance: 65.835 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:47:56,232 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 80.388 -26834 8810.7 -35645 -35645 -0.00046193 -0.00047622 -0.00055241 7.1843e+05 2024-05-08 18:48:11,834 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.155823 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:48:20,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 81.19 -26808 8898.5 -35707 -35707 -0.00034288 -0.00072385 -0.00027144 7.1863e+05 2024-05-08 18:48:36,499 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.158231 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:48:42,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 80.732 -26897 8848.4 -35746 -35746 0.00051431 -0.00024763 -0.00038097 7.1886e+05 2024-05-08 18:48:57,171 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.156420 Performance: 65.843 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 18:49:04,055 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 81.005 -26921 8878.3 -35799 -35799 -0.00034288 -0.00049527 -0.00045717 7.1909e+05 2024-05-08 18:49:19,434 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.149684 Performance: 65.846 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:49:23,675 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 79.709 -27057 8736.2 -35793 -35793 -0.00061908 -0.00038097 -0.00041907 7.1933e+05 2024-05-08 18:49:43,628 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.155301 Performance: 65.848 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:49:49,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 79.923 -26850 8759.7 -35609 -35609 -0.00047622 -0.00062861 -0.00091434 7.1956e+05 2024-05-08 18:50:04,866 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.158829 Performance: 65.851 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:50:13,001 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 79.178 -26999 8678 -35678 -35678 -0.00050003 -0.00055241 -0.00045717 7.1976e+05 2024-05-08 18:50:28,685 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.159793 Performance: 65.853 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:50:34,847 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 79.892 -27194 8756.2 -35950 -35950 -0.00026192 -0.00034288 -2.8573e-05 7.1992e+05 2024-05-08 18:50:50,025 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.152619 Performance: 65.857 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:50:55,859 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 81.058 -26874 8884 -35758 -35758 -0.00060956 -0.00032383 -0.00038097 7.2019e+05 2024-05-08 18:51:11,939 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.153507 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 18:51:17,612 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 80.147 -26996 8784.2 -35780 -35780 -0.00026668 -0.00015239 -0.00064766 7.204e+05 2024-05-08 18:51:32,776 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.154252 Performance: 65.864 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:51:38,191 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 80.438 -26818 8816.1 -35634 -35634 -0.00045717 -0.00063337 -0.00041907 7.206e+05 2024-05-08 18:51:53,027 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.161383 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:51:58,683 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 80.689 -26708 8843.6 -35552 -35552 -0.00045717 -0.00015239 -0.00049527 7.2081e+05 2024-05-08 18:52:14,010 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.167666 Performance: 65.872 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:52:22,470 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 81.055 -26631 8883.7 -35514 -35514 -0.00051431 -0.00011429 -0.00060956 7.2103e+05 2024-05-08 18:52:38,314 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.169600 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:52:44,818 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 79.566 -26958 8720.5 -35678 -35678 -0.00038097 -0.00060956 -0.00030478 7.2123e+05 2024-05-08 18:53:00,136 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.169162 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:53:05,995 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 80.756 -26863 8851 -35714 -35714 -0.00057146 -0.00020954 -0.00072385 7.2146e+05 2024-05-08 18:53:23,531 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.151693 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 18:53:30,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 79.648 -27005 8729.5 -35734 -35734 -0.00036193 -0.00010477 -0.00048574 7.2164e+05 2024-05-08 18:53:45,955 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.159524 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:53:52,559 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 80.286 -27038 8799.4 -35837 -35837 -0.00043812 -0.00068575 -0.00011429 7.2185e+05 2024-05-08 18:54:06,313 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.139316 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:54:12,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 78.926 -27112 8650.4 -35763 -35763 -0.00025716 -0.00068575 -0.00015239 7.2205e+05 2024-05-08 18:54:27,295 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.155754 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:54:33,647 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 80.308 -27142 8801.8 -35944 -35944 -0.00041907 -0.00076195 -0.00053336 7.2223e+05 2024-05-08 18:54:49,080 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.153981 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:54:54,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 80.456 -26855 8818.1 -35673 -35673 -0.00019049 -0.00012382 -0.00053336 7.225e+05 2024-05-08 18:55:11,809 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.152642 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:55:20,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 79.922 -26904 8759.5 -35663 -35663 -0.00026668 -0.00023811 -0.00038097 7.2268e+05 2024-05-08 18:55:36,109 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.151092 Performance: 65.898 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:55:42,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 79.273 -27007 8688.4 -35696 -35696 -0.00040955 -0.00059051 -0.0007048 7.2293e+05 2024-05-08 18:55:58,030 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.151262 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:56:13,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 80.526 -26791 8825.8 -35617 -35617 -0.00048574 -0.00045717 -0.00059051 7.2311e+05 2024-05-08 18:56:29,698 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.165733 Performance: 65.897 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 18:56:36,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 81.122 -26908 8891.1 -35799 -35799 -0.00079052 -0.00038097 -0.00019049 7.233e+05 2024-05-08 18:56:51,879 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.160036 Performance: 65.900 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:56:56,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 81.454 -26779 8927.4 -35707 -35707 0.00013334 -0.00052384 -0.00038097 7.2357e+05 2024-05-08 18:57:12,971 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.158487 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:57:20,474 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 79.887 -27091 8755.7 -35847 -35847 -0.00041907 -0.00055241 -0.00028573 7.2375e+05 2024-05-08 18:57:36,002 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.170333 Performance: 65.906 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:57:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 79.07 -27124 8666.1 -35791 -35791 -0.00038097 -0.00068575 -0.00076195 7.2398e+05 2024-05-08 18:57:59,146 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.166274 Performance: 65.908 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:58:05,509 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 80.746 -26944 8849.9 -35794 -35794 -0.00030478 -0.00064766 -0.00057146 7.2421e+05 2024-05-08 18:58:20,998 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.158010 Performance: 65.911 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:58:35,419 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 78.904 -27030 8647.9 -35678 -35678 -0.00028097 -0.00075242 -0.00041907 7.2444e+05 2024-05-08 18:58:50,883 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.152770 Performance: 65.909 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:58:59,947 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 80.274 -26585 8798.1 -35383 -35383 -0.00038097 -0.0004905 -0.00060956 7.2466e+05 2024-05-08 18:59:15,320 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.155413 Performance: 65.910 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:59:22,683 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 80.475 -26792 8820.1 -35613 -35613 -0.00055241 -0.00053336 -0.00057146 7.2489e+05 2024-05-08 18:59:37,817 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.160894 Performance: 65.913 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 18:59:45,101 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 78.824 -27030 8639.2 -35669 -35669 -0.00030478 -0.00057146 -0.000781 7.251e+05 2024-05-08 19:00:00,843 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.151486 Performance: 65.915 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:00:11,185 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 79.814 -26892 8747.7 -35640 -35640 -0.00030478 -0.00055241 -0.00022858 7.2531e+05 2024-05-08 19:00:26,285 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.150289 Performance: 65.916 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:00:32,532 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 79.511 -27167 8714.5 -35882 -35882 -0.0003524 -0.00064766 -0.00064766 7.2546e+05 2024-05-08 19:00:47,597 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.136758 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:00:54,573 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 80.6 -26734 8833.8 -35568 -35568 -0.00053336 -0.00051431 -5.7146e-05 7.2572e+05 2024-05-08 19:01:10,147 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.148770 Performance: 65.922 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:01:17,445 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 80.095 -27080 8778.5 -35859 -35859 -0.00057146 -0.00051431 -0.00038097 7.2593e+05 2024-05-08 19:01:33,730 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.149252 Performance: 65.924 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:01:42,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 79.714 -26950 8736.7 -35687 -35687 -0.0003905 -0.00033335 -0.00020954 7.2616e+05 2024-05-08 19:01:58,211 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.151644 Performance: 65.925 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:02:06,104 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 80.01 -26921 8769.2 -35690 -35690 -0.00037621 -0.00019049 -0.00041907 7.2636e+05 2024-05-08 19:02:21,611 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.153710 Performance: 65.927 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:02:28,567 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 80.027 -26951 8771 -35722 -35722 -0.0006667 -0.00085719 -0.00068575 7.2656e+05 2024-05-08 19:02:44,721 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.147102 Performance: 65.930 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 19:02:50,593 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 79.696 -26992 8734.8 -35727 -35727 5.7146e-05 -0.00047622 -0.00063575 7.2676e+05 2024-05-08 19:03:06,618 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.149163 Performance: 65.933 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 19:03:10,882 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 79.637 -26909 8728.3 -35637 -35637 0.00018096 -9.5243e-05 -0.0007429 7.2699e+05 2024-05-08 19:03:27,957 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.148074 Performance: 65.936 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 19:03:35,654 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 81.997 -26701 8986.9 -35688 -35688 -0.00044764 -0.000781 -9.5243e-05 7.272e+05 2024-05-08 19:03:50,912 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.151026 Performance: 65.939 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 19:03:56,739 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 80.635 -26876 8837.7 -35714 -35714 -0.00030478 -0.00083814 -0.00080005 7.2741e+05 2024-05-08 19:04:12,279 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.155816 Performance: 65.942 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 19:04:18,345 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 80.691 -26885 8843.9 -35729 -35729 -0.00045717 -0.00034288 -0.00017144 7.2764e+05 2024-05-08 19:04:33,350 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.157389 Performance: 65.946 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 19:04:39,482 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 79.492 -26920 8712.4 -35632 -35632 -0.00057146 -6.667e-05 -0.0007048 7.2789e+05 2024-05-08 19:04:54,484 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.150721 Performance: 65.950 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 19:05:00,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 79.613 -27027 8725.7 -35753 -35753 -0.0002524 -0.00036193 -0.00019049 7.2805e+05 2024-05-08 19:05:16,212 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.157182 Performance: 65.953 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 19:05:21,847 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 79.972 -26993 8765 -35758 -35758 -0.00013334 -0.00083814 -0.00045717 7.2827e+05 2024-05-08 19:05:37,367 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.161434 Performance: 65.957 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 19:05:42,648 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 79.707 -27025 8735.9 -35761 -35761 -0.00032383 -0.0003524 -0.00079052 7.285e+05 2024-05-08 19:05:58,473 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.156061 Performance: 65.961 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 19:06:05,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 79.224 -27220 8683 -35903 -35903 -0.00058099 -0.00040002 -0.00053336 7.2867e+05 2024-05-08 19:06:21,295 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.149486 Performance: 65.963 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 19:06:26,286 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 81.244 -26941 8904.4 -35845 -35845 -0.00049527 -0.00028573 -0.0004286 7.289e+05 2024-05-08 19:06:42,307 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.155874 Performance: 65.967 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:06:48,048 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 80.637 -26923 8837.9 -35761 -35761 0.00019049 -0.00071433 3.8097e-05 7.2909e+05 2024-05-08 19:07:03,991 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.158598 Performance: 65.970 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:07:11,416 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 79.41 -27063 8703.5 -35767 -35767 -0.00041907 -0.00080005 -0.00022858 7.2929e+05 2024-05-08 19:07:26,910 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.155871 Performance: 65.973 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:07:33,402 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 80.543 -26909 8827.6 -35737 -35737 -0.00041907 -0.00044764 -0.00081909 7.2949e+05 2024-05-08 19:07:48,895 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.156272 Performance: 65.976 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:07:56,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 80.793 -26925 8855 -35780 -35780 -0.00040002 -0.00043812 -0.000781 7.2972e+05 2024-05-08 19:08:11,737 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.145416 Performance: 65.978 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:08:17,410 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 79.498 -27239 8713.1 -35952 -35952 -0.00037145 -0.0004286 -0.00062861 7.2993e+05 2024-05-08 19:08:32,452 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.144730 Performance: 65.982 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 19:08:39,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 79.302 -27159 8691.6 -35850 -35850 -0.00011429 -0.00062861 -0.00045717 7.3017e+05 2024-05-08 19:08:56,342 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.133402 Performance: 65.984 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:09:03,607 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 79.207 -27140 8681.2 -35821 -35821 -0.00037145 -0.00057146 -0.00072385 7.3036e+05 2024-05-08 19:09:19,540 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.149464 Performance: 65.986 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:09:25,254 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 80.448 -27099 8817.2 -35916 -35916 0.00048098 -0.00034288 -0.00060956 7.3058e+05 2024-05-08 19:09:42,520 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.151810 Performance: 65.989 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:09:48,798 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 81.123 -27092 8891.2 -35983 -35983 -0.00038097 -0.00049527 -0.00059051 7.308e+05 2024-05-08 19:10:05,578 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.148584 Performance: 65.991 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:10:12,273 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 79.65 -27123 8729.8 -35853 -35853 -0.00024763 -0.0007429 -0.00010477 7.3104e+05 2024-05-08 19:10:29,136 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.147612 Performance: 65.993 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:10:35,922 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 78.972 -26984 8655.4 -35639 -35639 -0.00044764 -4.7622e-05 -0.00055241 7.3128e+05 2024-05-08 19:10:51,466 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.142043 Performance: 65.996 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:10:58,318 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 79.721 -26971 8737.5 -35708 -35708 -0.0007048 -0.00038097 -0.00045717 7.3145e+05 2024-05-08 19:11:14,488 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.157179 Performance: 65.998 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:11:21,040 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 80.978 -26874 8875.3 -35749 -35749 -0.00038097 -0.00030478 -0.00059051 7.3164e+05 2024-05-08 19:11:36,857 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.149927 Performance: 66.001 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 19:11:44,637 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 79.305 -26904 8691.9 -35596 -35596 -0.00067623 -0.00038574 -0.0006667 7.3188e+05 2024-05-08 19:12:00,373 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.155205 Performance: 66.003 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:12:06,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 79.452 -26786 8708 -35494 -35494 -0.00057146 -0.00053336 -0.0007048 7.3211e+05 2024-05-08 19:12:22,104 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.157327 Performance: 66.006 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:12:26,267 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 79.978 -26956 8765.6 -35722 -35722 -0.0003905 -0.00054289 -0.00080481 7.3224e+05 2024-05-08 19:12:43,561 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.151751 Performance: 66.010 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:12:51,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 80.497 -26827 8822.6 -35650 -35650 -0.00030478 -0.00081909 1.9049e-05 7.3246e+05 2024-05-08 19:13:07,723 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.150069 Performance: 66.011 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:13:21,111 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 79.621 -26833 8726.5 -35559 -35559 -0.00051431 -0.00049527 -0.00055241 7.3265e+05 2024-05-08 19:13:39,546 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.148534 Performance: 66.007 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:13:46,202 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 79.377 -27079 8699.8 -35779 -35779 -0.00062861 -0.00027621 -0.0004286 7.3286e+05 2024-05-08 19:14:01,329 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.150001 Performance: 66.010 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:14:07,414 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 79.923 -26961 8759.7 -35720 -35720 -0.00068575 -0.00051431 -0.00053336 7.331e+05 2024-05-08 19:14:23,399 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.163295 Performance: 66.013 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:14:28,504 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 79.333 -26994 8694.9 -35689 -35689 -0.0003905 -0.00062861 -0.00057146 7.333e+05 2024-05-08 19:14:46,120 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.172169 Performance: 66.016 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 19:14:52,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 79.808 -26926 8747.1 -35673 -35673 -0.00032383 -0.00032383 -0.00028573 7.335e+05 2024-05-08 19:15:06,889 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.152752 Performance: 66.020 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 19:15:12,592 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 79.963 -27000 8764.1 -35764 -35764 -0.00072385 -3.8097e-05 3.8097e-05 7.3369e+05 2024-05-08 19:15:28,231 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.164884 Performance: 66.023 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 19:15:33,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 80.021 -26840 8770.4 -35610 -35610 -0.00060956 -0.00040002 -0.00076195 7.3394e+05 2024-05-08 19:15:49,089 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.159013 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 19:15:55,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 79.546 -27164 8718.3 -35882 -35882 -0.00030478 -0.00062861 -0.00043812 7.3414e+05 2024-05-08 19:16:10,627 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.159288 Performance: 66.031 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 19:16:17,669 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 80.683 -26891 8842.9 -35734 -35734 -0.00049527 -0.00024763 -0.00040002 7.3436e+05 2024-05-08 19:16:32,523 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.154171 Performance: 66.034 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 19:16:39,685 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 80.736 -26716 8848.7 -35565 -35565 -0.00022858 -0.000781 -0.00060003 7.3461e+05 2024-05-08 19:16:54,820 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.162833 Performance: 66.037 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:17:01,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 80.566 -26704 8830.1 -35534 -35534 -0.00047622 -0.00049527 -0.00038097 7.3482e+05 2024-05-08 19:17:16,404 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.156794 Performance: 66.040 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:17:21,185 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 79.873 -26850 8754.2 -35605 -35605 -0.00053336 -0.00077147 -0.00062861 7.3505e+05 2024-05-08 19:17:36,746 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.149839 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:17:43,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 80.33 -27025 8804.3 -35829 -35829 -0.00038097 -0.00062861 -0.00040002 7.3524e+05 2024-05-08 19:17:59,109 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.150817 Performance: 66.047 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:18:05,704 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 79.85 -26832 8751.6 -35583 -35583 -0.00038097 -0.00041907 -0.00038097 7.3546e+05 2024-05-08 19:18:20,725 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.158021 Performance: 66.050 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:18:26,826 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 78.667 -26976 8622 -35598 -35598 -0.00064766 -0.0004286 -0.00027621 7.3569e+05 2024-05-08 19:18:43,716 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.154354 Performance: 66.053 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 19:18:50,388 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 80.768 -26784 8852.3 -35637 -35637 -0.00010477 -0.0007429 -0.00047622 7.3589e+05 2024-05-08 19:19:05,847 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.133888 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:19:13,132 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 79.477 -27092 8710.8 -35802 -35802 -1.9049e-05 -0.0007048 -0.00041907 7.361e+05 2024-05-08 19:19:28,683 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.150119 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:19:36,156 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 80.829 -26836 8859 -35695 -35695 -0.00018572 -0.00057146 -0.00061908 7.3631e+05 2024-05-08 19:19:50,868 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.152204 Performance: 66.061 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:20:04,033 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 79.779 -26982 8743.9 -35726 -35726 -0.00030478 -0.00038097 -0.00060956 7.3654e+05 2024-05-08 19:20:20,753 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.169114 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:20:29,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 79.255 -27268 8686.5 -35955 -35955 -0.00044764 -0.0003524 -0.00075242 7.3673e+05 2024-05-08 19:20:45,156 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.155934 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:20:58,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 79.968 -27029 8764.6 -35794 -35794 -0.00041907 -0.00060956 -7.6195e-05 7.3694e+05 2024-05-08 19:21:16,175 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.151970 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:21:22,237 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 80.434 -26915 8815.6 -35730 -35730 -0.00030478 -0.00050479 -0.0007048 7.3718e+05 2024-05-08 19:21:38,564 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.165571 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:21:46,608 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 79.993 -27005 8767.3 -35773 -35773 -0.00041907 -0.00032383 -0.00034288 7.3738e+05 2024-05-08 19:22:02,110 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.162870 Performance: 66.061 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:22:10,498 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 78.832 -27039 8640.1 -35679 -35679 -0.00047622 -0.00064766 -6.667e-05 7.3759e+05 2024-05-08 19:22:26,143 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.153760 Performance: 66.062 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:22:31,451 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 79.96 -27019 8763.7 -35782 -35782 -0.00038097 -0.0003905 -0.00060956 7.3775e+05 2024-05-08 19:22:51,800 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.148950 Performance: 66.063 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:22:58,172 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 80.584 -26733 8832.1 -35565 -35565 -0.00015239 -0.00072385 -0.00062861 7.3794e+05 2024-05-08 19:23:13,825 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.156300 Performance: 66.066 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:23:20,290 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 79.624 -26933 8726.9 -35660 -35660 -0.00013334 -0.00077147 -0.00041907 7.381e+05 2024-05-08 19:23:36,185 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.151749 Performance: 66.068 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 19:23:43,878 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 80.327 -26850 8803.9 -35654 -35654 -0.00061908 -0.00041907 -0.00068575 7.3833e+05 2024-05-08 19:23:59,803 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.156865 Performance: 66.070 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:24:04,558 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 79.381 -26858 8700.2 -35558 -35558 -0.00064766 -0.00050479 -0.0003143 7.3853e+05 2024-05-08 19:24:22,573 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.157466 Performance: 66.073 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:24:29,461 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 79.016 -27122 8660.2 -35783 -35783 -0.00050479 -0.00038097 -0.00055241 7.3874e+05 2024-05-08 19:24:45,620 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.174555 Performance: 66.075 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:24:52,192 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 79.574 -27073 8721.4 -35794 -35794 5.7146e-05 -0.00047622 -0.00057146 7.3892e+05 2024-05-08 19:25:08,075 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.158564 Performance: 66.078 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:25:13,136 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 79.426 -26989 8705.1 -35694 -35694 -0.00047622 -0.00045717 -0.00011429 7.392e+05 2024-05-08 19:25:29,614 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.151814 Performance: 66.081 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:25:34,743 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 80.655 -26933 8839.8 -35772 -35772 -0.0007429 -0.00047622 -0.00015239 7.3937e+05 2024-05-08 19:25:51,158 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.170894 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:25:56,814 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 80.168 -26996 8786.5 -35782 -35782 -0.00038097 -0.00022858 -0.00053813 7.3956e+05 2024-05-08 19:26:14,214 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.168921 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 19:26:20,610 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 80.378 -26789 8809.6 -35599 -35599 -0.00051431 -0.00046669 -0.00060956 7.3979e+05 2024-05-08 19:26:36,300 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.166675 Performance: 66.090 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:26:44,297 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 79.459 -27177 8708.8 -35885 -35885 -0.00045717 -0.00062861 -0.00060956 7.3999e+05 2024-05-08 19:26:59,592 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.157091 Performance: 66.092 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:27:06,645 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 79.534 -27152 8717 -35869 -35869 -0.00040002 -0.00028097 -0.0006667 7.4013e+05 2024-05-08 19:27:22,495 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.159001 Performance: 66.094 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:27:28,936 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 79.772 -27036 8743.2 -35780 -35780 -0.00063813 -0.00077147 -0.00026668 7.4037e+05 2024-05-08 19:27:44,416 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.142077 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:27:52,203 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 80.679 -26906 8842.6 -35749 -35749 -0.00040002 -0.00059051 -0.00076195 7.4062e+05 2024-05-08 19:28:08,074 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.147446 Performance: 66.099 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:28:29,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 79.424 -26930 8704.9 -35635 -35635 -0.00045717 -0.00049527 -0.00058575 7.4084e+05 2024-05-08 19:28:45,490 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.153466 Performance: 66.091 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:28:51,688 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 78.692 -27193 8624.7 -35818 -35818 -0.00030478 -0.00068575 -0.00051431 7.4105e+05 2024-05-08 19:29:08,488 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.147718 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:29:14,813 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 79.936 -27181 8761.1 -35942 -35942 -0.00053336 -0.00062861 -0.00062861 7.4123e+05 2024-05-08 19:29:30,676 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.158515 Performance: 66.096 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:29:34,710 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 79.961 -26996 8763.9 -35760 -35760 -0.00047622 -0.00072385 -0.00040002 7.4147e+05 2024-05-08 19:29:51,580 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.157619 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:29:59,818 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 80.532 -26852 8826.4 -35678 -35678 -0.00036669 -0.00068575 -0.00088576 7.4173e+05 2024-05-08 19:30:17,771 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.163110 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:30:24,204 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 79.288 -27159 8690 -35849 -35849 -0.00040955 -0.00057146 -0.00029049 7.4193e+05 2024-05-08 19:30:39,364 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.161669 Performance: 66.103 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 19:30:43,792 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 79.957 -27096 8763.4 -35859 -35859 -0.00040002 -0.00051431 -0.00062861 7.4211e+05 2024-05-08 19:31:01,181 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.148166 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:31:12,136 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 79.947 -26914 8762.3 -35677 -35677 -0.00040002 -0.00057146 -0.00043812 7.4236e+05 2024-05-08 19:31:27,200 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.167609 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:31:35,824 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 79.775 -27105 8743.4 -35849 -35849 -0.00041907 -0.00046669 -0.00026668 7.4255e+05 2024-05-08 19:31:53,773 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.153264 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:31:59,029 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 80.492 -26856 8822 -35678 -35678 -0.00041907 -0.00055241 -0.00060956 7.4278e+05 2024-05-08 19:32:14,676 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.160220 Performance: 66.110 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:32:18,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 81.03 -26837 8881 -35718 -35718 -0.00034288 -0.00015239 -0.00044764 7.4295e+05 2024-05-08 19:32:35,012 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.156280 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:32:40,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 79.551 -27056 8718.9 -35775 -35775 -0.00048574 -0.00041907 -0.00045717 7.4318e+05 2024-05-08 19:32:55,748 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.194125 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:33:01,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 80.833 -26894 8859.4 -35754 -35754 -7.6195e-05 -0.00057146 -0.00080005 7.4336e+05 2024-05-08 19:33:17,087 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.161199 Performance: 66.121 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:33:25,619 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 80.577 -26896 8831.4 -35727 -35727 -0.00055241 -0.0003524 -0.00060956 7.4355e+05 2024-05-08 19:33:41,374 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.161954 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:33:47,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 79.595 -26966 8723.7 -35689 -35689 -0.00038097 -3.8097e-05 -0.00038097 7.4378e+05 2024-05-08 19:34:06,447 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.163677 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:34:13,182 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 80.034 -26761 8771.8 -35533 -35533 -0.00048574 -0.00057146 -0.00025716 7.4405e+05 2024-05-08 19:34:28,488 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.157719 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:34:34,242 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 80.643 -26822 8838.6 -35660 -35660 -0.00056194 -0.0007048 -0.00053336 7.4429e+05 2024-05-08 19:34:49,993 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.158790 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:34:57,301 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 79.281 -26969 8689.2 -35658 -35658 -7.6195e-05 -0.0006667 -0.00053336 7.4447e+05 2024-05-08 19:35:12,762 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.154758 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:35:19,714 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 78.729 -27214 8628.8 -35842 -35842 -0.00037145 -0.00030478 -0.00053336 7.4467e+05 2024-05-08 19:35:35,721 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.192686 Performance: 66.135 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:35:41,077 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 78.124 -27294 8562.5 -35857 -35857 -0.00049527 -0.00047622 3.8097e-05 7.4488e+05 2024-05-08 19:35:55,966 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.163160 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:36:07,854 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 80.704 -26863 8845.2 -35708 -35708 -0.0003143 -0.00057146 -0.00024763 7.4513e+05 2024-05-08 19:36:23,634 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.159839 Performance: 66.138 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:36:32,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 78.487 -27297 8602.3 -35899 -35899 -0.00045717 -0.00064766 -0.00049527 7.4533e+05 2024-05-08 19:36:48,555 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.150075 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:37:02,693 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 80.171 -27055 8786.8 -35842 -35842 -0.00050479 -0.00059051 -0.00043812 7.4557e+05 2024-05-08 19:37:17,844 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.151930 Performance: 66.136 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:37:24,955 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 79.329 -27184 8694.6 -35879 -35879 -0.00034288 -0.00055241 -0.00072385 7.458e+05 2024-05-08 19:37:40,233 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.136915 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:38:27,101 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 79.98 -27004 8766 -35770 -35770 -0.00045717 -0.00045241 -0.00065242 7.4604e+05 2024-05-08 19:38:42,160 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.148665 Performance: 66.113 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:38:51,871 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 80.65 -26979 8839.3 -35818 -35818 -0.00036193 -0.00059051 -5.7146e-05 7.4623e+05 2024-05-08 19:39:07,791 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.149873 Performance: 66.113 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:39:14,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 80.628 -27101 8836.9 -35938 -35938 -3.8097e-05 -0.00059051 -0.00080005 7.4644e+05 2024-05-08 19:39:29,748 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.158207 Performance: 66.116 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:39:41,898 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 79.912 -26858 8758.5 -35617 -35617 -0.00049527 -0.00057146 -0.00040002 7.4666e+05 2024-05-08 19:39:57,123 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.159622 Performance: 66.116 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:40:05,160 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 80.312 -26978 8802.3 -35780 -35780 -0.00024287 -0.00075242 -0.00057146 7.4685e+05 2024-05-08 19:40:20,550 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.156971 Performance: 66.117 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:40:28,972 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 78.857 -26954 8642.8 -35597 -35597 -0.0006667 -0.00053336 -0.00018572 7.4705e+05 2024-05-08 19:40:46,362 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.155667 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:40:53,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 79.454 -27241 8708.2 -35949 -35949 -0.00036193 -0.00064766 -0.00011429 7.4728e+05 2024-05-08 19:41:09,513 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.151786 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 19:41:15,966 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 80.219 -27184 8792.1 -35976 -35976 -0.00024763 -0.00057146 -0.00055241 7.4752e+05 2024-05-08 19:41:31,906 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.150560 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:41:38,557 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 79.39 -27266 8701.2 -35967 -35967 -0.00057146 -0.00026668 -0.000781 7.4773e+05 2024-05-08 19:41:54,560 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.143548 Performance: 66.125 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:42:01,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 80.295 -27023 8800.4 -35823 -35823 -0.00041907 -0.00051431 -0.0003524 7.4795e+05 2024-05-08 19:42:19,460 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.152123 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:42:26,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 79.656 -27046 8730.4 -35776 -35776 -0.0006667 -0.00038097 -0.00076195 7.4818e+05 2024-05-08 19:42:41,858 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.170501 Performance: 66.129 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:42:53,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 79.578 -27126 8721.8 -35848 -35848 0.00010477 -0.00053336 -0.00026668 7.4836e+05 2024-05-08 19:43:09,514 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.153213 Performance: 66.128 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:43:24,291 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 80.639 -26858 8838.2 -35696 -35696 -2.3811e-05 -0.0003524 -0.00073337 7.4858e+05 2024-05-08 19:43:40,566 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.158042 Performance: 66.124 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:43:48,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 79.265 -27137 8687.5 -35825 -35825 -0.00019049 -0.00049527 -0.00020001 7.488e+05 2024-05-08 19:44:06,313 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.154098 Performance: 66.124 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:44:14,805 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 79.951 -26993 8762.8 -35756 -35756 -0.00045717 -0.00049527 -0.00040955 7.49e+05 2024-05-08 19:44:30,252 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.148981 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:44:38,145 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 79.071 -27067 8666.3 -35734 -35734 -0.00045717 -0.00029525 -0.00080005 7.4924e+05 2024-05-08 19:44:53,403 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.151656 Performance: 66.128 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:44:59,068 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 79.784 -26927 8744.4 -35671 -35671 -0.00039526 -0.00073337 -0.00044764 7.4948e+05 2024-05-08 19:45:14,643 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.142211 Performance: 66.132 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:45:19,594 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 79.078 -27142 8667.1 -35809 -35809 -0.00032383 -0.00056194 -0.00059527 7.4963e+05 2024-05-08 19:45:35,503 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.153642 Performance: 66.135 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:45:40,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 80.89 -26970 8865.7 -35836 -35836 -0.00045717 -0.00037145 -0.00056194 7.4982e+05 2024-05-08 19:45:56,359 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.153061 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 19:46:03,036 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 80.487 -26937 8821.4 -35759 -35759 -0.00049527 -0.00060956 -0.00057146 7.5004e+05 2024-05-08 19:46:18,786 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.159747 Performance: 66.142 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:46:24,373 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 80.51 -26887 8824 -35711 -35711 -0.00041907 -0.00064766 -0.00047622 7.5028e+05 2024-05-08 19:46:41,696 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.152251 Performance: 66.144 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:46:48,464 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 80.004 -26959 8768.5 -35727 -35727 -0.00038097 -0.00033335 -0.00068575 7.5045e+05 2024-05-08 19:47:04,457 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.153786 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:47:12,363 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 80.013 -27059 8769.6 -35828 -35828 -0.00015239 -0.00045717 -0.00059051 7.5066e+05 2024-05-08 19:47:27,650 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.157001 Performance: 66.149 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:47:32,159 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 79.97 -26923 8764.8 -35688 -35688 -0.00038574 -0.00072385 -0.00049527 7.5089e+05 2024-05-08 19:47:49,282 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.158804 Performance: 66.152 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:47:56,552 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 80.06 -27063 8774.6 -35838 -35838 -0.00030954 -0.00040002 -0.00072385 7.511e+05 2024-05-08 19:48:12,377 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.160138 Performance: 66.154 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 19:48:17,850 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 79.567 -26992 8720.6 -35712 -35712 -0.00034288 -0.00057146 -0.00030478 7.5131e+05 2024-05-08 19:48:34,019 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.163815 Performance: 66.157 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:48:39,623 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 79.093 -27026 8668.6 -35694 -35694 -0.00038097 -0.00053336 -0.00081909 7.5155e+05 2024-05-08 19:48:54,602 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.154407 Performance: 66.161 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:49:00,358 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 79.801 -27151 8746.3 -35898 -35898 -3.8097e-05 -0.00063813 -0.00054289 7.5173e+05 2024-05-08 19:49:17,815 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.148299 Performance: 66.163 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:49:23,753 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 80.663 -26846 8840.8 -35687 -35687 -0.00068575 -0.00053336 -5.7146e-05 7.5196e+05 2024-05-08 19:49:39,002 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.162611 Performance: 66.167 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:49:46,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 79.271 -27087 8688.3 -35776 -35776 -0.00053336 -0.00044764 -0.0007429 7.5216e+05 2024-05-08 19:50:01,881 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.152254 Performance: 66.169 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:50:13,641 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 80.485 -27043 8821.2 -35864 -35864 -0.00042383 -0.00011429 -0.00032383 7.5239e+05 2024-05-08 19:50:29,319 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.151025 Performance: 66.168 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:50:35,216 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 79.98 -26976 8765.9 -35742 -35742 -0.00049527 -0.00049527 -0.00087624 7.5258e+05 2024-05-08 19:50:49,909 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.151804 Performance: 66.172 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:51:02,130 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 80.896 -26865 8866.3 -35731 -35731 -0.00034288 -0.00055241 -0.00080005 7.5283e+05 2024-05-08 19:51:17,788 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.153367 Performance: 66.171 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:51:24,628 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 80.021 -27039 8770.4 -35809 -35809 -0.00015239 -0.00013334 -0.00057146 7.5298e+05 2024-05-08 19:51:41,589 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.146818 Performance: 66.173 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:51:57,009 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 80.562 -27036 8829.7 -35866 -35866 -0.00045717 7.6195e-05 -0.00011429 7.532e+05 2024-05-08 19:52:12,585 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.149886 Performance: 66.169 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:52:21,017 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 80.859 -26829 8862.3 -35691 -35691 -0.0004286 -0.00049527 -0.00064766 7.5344e+05 2024-05-08 19:52:36,695 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.159566 Performance: 66.171 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:52:43,683 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 79.062 -27086 8665.3 -35752 -35752 -0.00027144 -0.00043812 -0.00064766 7.5364e+05 2024-05-08 19:52:58,878 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.147488 Performance: 66.173 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:53:03,992 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 80.207 -27123 8790.8 -35914 -35914 -0.00060956 -0.00073337 -0.00096196 7.5382e+05 2024-05-08 19:53:20,458 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.152535 Performance: 66.177 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:53:35,256 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 79.938 -26972 8761.3 -35733 -35733 -0.00038097 -0.00056194 -0.00027621 7.5403e+05 2024-05-08 19:53:51,186 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.150959 Performance: 66.173 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 19:53:56,977 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 79.844 -27077 8751 -35828 -35828 -0.00026668 -4.7622e-06 -0.00049527 7.5425e+05 2024-05-08 19:54:15,139 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.147281 Performance: 66.175 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:54:25,926 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 81.239 -26847 8903.9 -35751 -35751 -0.00024763 -0.00053336 -0.00026668 7.5449e+05 2024-05-08 19:54:41,870 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.158649 Performance: 66.174 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:54:48,698 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 80.071 -26872 8775.9 -35647 -35647 -0.00038097 -0.00071433 -0.00041907 7.5474e+05 2024-05-08 19:55:04,371 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.155084 Performance: 66.177 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:55:16,042 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 80.701 -27001 8844.9 -35846 -35846 -0.00041907 -0.00053336 -0.00038097 7.5491e+05 2024-05-08 19:55:31,654 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.146783 Performance: 66.176 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:55:45,587 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 80.498 -26815 8822.6 -35637 -35637 -0.0003524 -0.00053336 -0.00051431 7.5513e+05 2024-05-08 19:56:00,934 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.154770 Performance: 66.174 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:56:10,668 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 81.326 -26994 8913.4 -35908 -35908 -0.00022858 -0.00060956 -0.00083814 7.5535e+05 2024-05-08 19:56:26,221 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.159177 Performance: 66.175 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:56:32,946 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 78.754 -27167 8631.5 -35799 -35799 -0.00036193 -0.00068575 -3.8097e-05 7.5559e+05 2024-05-08 19:56:48,619 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.152379 Performance: 66.177 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:56:54,815 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 78.656 -27043 8620.8 -35664 -35664 -0.00038097 -0.00059527 -0.00072385 7.5583e+05 2024-05-08 19:57:10,788 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.160511 Performance: 66.180 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:57:15,766 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 79.137 -27171 8673.5 -35844 -35844 -0.00059051 -0.00055241 -0.00059051 7.5604e+05 2024-05-08 19:57:33,074 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.154696 Performance: 66.183 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:57:41,335 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 79.82 -27123 8748.4 -35871 -35871 -0.0007048 -0.00041907 -0.00034288 7.5625e+05 2024-05-08 19:57:57,270 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.165975 Performance: 66.184 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:58:06,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 80.161 -26888 8785.8 -35674 -35674 -0.00049527 -0.00053813 -0.00028573 7.5647e+05 2024-05-08 19:58:21,654 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.167194 Performance: 66.185 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:58:30,761 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 79.02 -27069 8660.7 -35730 -35730 -0.00037621 -0.00060956 -0.00049527 7.5668e+05 2024-05-08 19:58:47,367 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.165172 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:58:55,022 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 80.011 -27036 8769.3 -35805 -35805 -0.00060956 -0.00053336 -0.00052384 7.5687e+05 2024-05-08 19:59:10,067 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.157704 Performance: 66.188 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:59:18,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 79.389 -27002 8701.1 -35704 -35704 -0.00036193 -0.00076195 -0.00076195 7.5711e+05 2024-05-08 19:59:33,193 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.143546 Performance: 66.190 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 19:59:44,428 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 79.46 -26956 8708.9 -35665 -35665 -0.00041907 -0.00026668 -0.00049527 7.5733e+05 2024-05-08 19:59:59,262 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.136838 Performance: 66.190 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 20:00:07,270 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 80.669 -26971 8841.4 -35812 -35812 -0.00018096 -0.0007048 -0.00079052 7.575e+05 2024-05-08 20:00:23,396 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.146579 Performance: 66.192 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:00:29,606 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 80.557 -27052 8829.1 -35881 -35881 -0.00060003 -0.00060956 -0.00056194 7.5776e+05 2024-05-08 20:00:45,555 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.150897 Performance: 66.194 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:00:54,177 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 80.014 -27002 8769.7 -35772 -35772 0.00022858 -0.00053336 -0.00060956 7.5797e+05 2024-05-08 20:01:10,026 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.158936 Performance: 66.196 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:01:16,683 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 80.482 -26895 8820.9 -35716 -35716 -0.00032383 -0.00040002 -0.00024763 7.5817e+05 2024-05-08 20:01:31,947 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.144110 Performance: 66.199 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:01:41,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 80.062 -26831 8774.9 -35606 -35606 -0.0004286 -0.00072385 -0.00032383 7.5839e+05 2024-05-08 20:01:56,815 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.141751 Performance: 66.200 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:02:04,611 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 79.916 -26981 8758.9 -35740 -35740 -0.00026668 -1.9049e-05 -0.00026668 7.5858e+05 2024-05-08 20:02:20,029 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.139386 Performance: 66.202 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:02:27,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 79.22 -26893 8682.6 -35576 -35576 -0.00043812 -0.00040002 -0.00081909 7.5882e+05 2024-05-08 20:02:43,281 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.149050 Performance: 66.204 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:02:52,105 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 80.43 -26761 8815.2 -35577 -35577 -0.00041907 -0.00053336 -0.00041907 7.5904e+05 2024-05-08 20:03:08,242 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.153275 Performance: 66.204 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:03:16,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 80.368 -26922 8808.4 -35731 -35731 -0.00047622 -0.00053336 -0.00060956 7.5925e+05 2024-05-08 20:03:31,979 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.154042 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 20:03:38,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 80.227 -26852 8793 -35645 -35645 -0.00030478 -0.00067623 -7.6195e-05 7.5944e+05 2024-05-08 20:03:53,825 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.146041 Performance: 66.209 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:03:59,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 80.014 -26879 8769.6 -35649 -35649 -0.00030478 -0.00011429 -0.0007429 7.597e+05 2024-05-08 20:04:15,789 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.169472 Performance: 66.212 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:04:23,611 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 80.216 -26870 8791.8 -35662 -35662 -0.00032383 -0.00056194 -0.00068575 7.5992e+05 2024-05-08 20:04:39,097 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.150628 Performance: 66.214 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:04:46,548 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 80.304 -27060 8801.5 -35862 -35862 -0.00028573 -0.00021906 -0.00041907 7.601e+05 2024-05-08 20:05:01,488 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.153799 Performance: 66.217 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:05:07,438 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 80.874 -26904 8863.9 -35768 -35768 -3.8097e-05 -0.00083814 -0.00010477 7.6036e+05 2024-05-08 20:05:23,002 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.160479 Performance: 66.220 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:05:29,870 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 80.114 -26990 8780.6 -35770 -35770 -0.00038097 -0.00068575 -0.00036193 7.6054e+05 2024-05-08 20:05:44,795 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.160657 Performance: 66.223 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:05:51,538 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 80.142 -26730 8783.7 -35514 -35514 -0.00041907 -0.00055241 -0.00013334 7.6077e+05 2024-05-08 20:06:08,441 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.148149 Performance: 66.225 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 20:06:14,806 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 79.831 -26908 8749.5 -35658 -35658 -0.00043812 -0.00045717 -0.00053336 7.6095e+05 2024-05-08 20:06:30,520 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.158361 Performance: 66.228 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:06:36,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 80.999 -26888 8877.6 -35765 -35765 -0.00051431 -0.00011429 -0.0006667 7.6116e+05 2024-05-08 20:06:50,652 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.159548 Performance: 66.232 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:06:57,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 80.232 -26874 8793.5 -35667 -35667 -0.00025716 -0.00045717 -0.00049527 7.6137e+05 2024-05-08 20:07:12,187 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.151254 Performance: 66.235 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:07:20,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 80.675 -26864 8842.1 -35706 -35706 -0.00038097 -0.00030954 -0.00037145 7.6159e+05 2024-05-08 20:07:35,474 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.142811 Performance: 66.237 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:07:45,104 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 80.305 -26967 8801.6 -35769 -35769 -3.8097e-05 -0.00028573 -0.00045717 7.6182e+05 2024-05-08 20:08:00,100 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.149502 Performance: 66.238 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:08:09,762 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 79.987 -27098 8766.7 -35864 -35864 -0.00044764 -0.00036193 -0.0007429 7.6204e+05 2024-05-08 20:08:25,197 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.151597 Performance: 66.239 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:08:37,264 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 79.052 -26962 8664.2 -35627 -35627 -0.00072385 -0.00036193 -0.00057146 7.6227e+05 2024-05-08 20:08:52,497 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.157593 Performance: 66.238 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:09:00,798 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 80.079 -26874 8776.8 -35651 -35651 -0.00036193 -0.00060956 -0.00083338 7.6248e+05 2024-05-08 20:09:16,180 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.155982 Performance: 66.240 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:09:23,049 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 79.943 -26791 8761.8 -35553 -35553 -0.00058099 -0.00014287 -0.00047622 7.6271e+05 2024-05-08 20:09:38,344 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.160995 Performance: 66.243 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 20:09:44,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 79.389 -27126 8701.1 -35827 -35827 -0.00057146 -0.00080005 -0.0007429 7.6288e+05 2024-05-08 20:09:59,316 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.160952 Performance: 66.246 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:10:06,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 79.273 -27000 8688.4 -35688 -35688 -0.00051431 -0.00060956 -0.00022858 7.6308e+05 2024-05-08 20:10:21,882 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.156029 Performance: 66.249 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:10:28,682 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 81.256 -26918 8905.8 -35824 -35824 -0.000781 -0.00033335 -0.00057146 7.6331e+05 2024-05-08 20:10:43,935 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.167099 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:10:50,387 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 80.638 -26949 8838.1 -35787 -35787 -0.00051431 -0.00046669 -0.00022858 7.6345e+05 2024-05-08 20:11:05,286 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.155722 Performance: 66.255 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:11:10,800 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 79.076 -27049 8666.9 -35716 -35716 -0.00015715 -0.00055241 -0.00053336 7.6367e+05 2024-05-08 20:11:27,668 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.167813 Performance: 66.258 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:11:32,588 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 80.925 -26873 8869.4 -35742 -35742 -0.00038097 -0.00059051 -0.00045717 7.639e+05 2024-05-08 20:11:50,150 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.158061 Performance: 66.260 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 20:11:56,883 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 80.269 -26967 8797.6 -35765 -35765 -0.0003905 -0.00060003 -0.00043812 7.6412e+05 2024-05-08 20:12:12,386 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.155241 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 20:12:18,864 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 80.239 -27035 8794.3 -35829 -35829 -0.00040002 -0.00068575 -0.00076195 7.6433e+05 2024-05-08 20:12:34,346 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.156709 Performance: 66.266 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 20:12:40,644 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 79.66 -27074 8730.8 -35805 -35805 -0.00068575 -0.00071433 -0.00046669 7.6453e+05 2024-05-08 20:12:56,247 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.154502 Performance: 66.269 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 20:13:01,504 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 81.343 -26742 8915.3 -35657 -35657 -0.0004286 -0.00045717 -0.000781 7.6477e+05 2024-05-08 20:13:17,329 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.149463 Performance: 66.272 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 20:13:24,765 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 80.686 -26882 8843.2 -35725 -35725 0.00026668 -0.00045717 -0.00069528 7.6499e+05 2024-05-08 20:13:40,580 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.156840 Performance: 66.274 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 20:13:46,506 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 80.768 -26744 8852.3 -35596 -35596 -0.00026668 -0.00041907 -0.00068575 7.6521e+05 2024-05-08 20:14:01,410 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.156482 Performance: 66.278 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:14:11,235 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 80.044 -26996 8772.9 -35769 -35769 -0.00032383 -0.00055241 -0.00053336 7.6543e+05 2024-05-08 20:14:26,455 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.155964 Performance: 66.279 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:14:33,576 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 80.961 -26991 8873.5 -35864 -35864 -0.00013334 -0.00020954 -0.00038097 7.6565e+05 2024-05-08 20:14:48,921 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.142795 Performance: 66.281 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:14:53,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 80.243 -26978 8794.8 -35773 -35773 -0.0004286 -7.6195e-05 -0.00011429 7.6583e+05 2024-05-08 20:15:11,893 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.163686 Performance: 66.283 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:15:19,864 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 80.52 -26902 8825.1 -35727 -35727 -0.00030478 -0.00028573 -0.00064766 7.6606e+05 2024-05-08 20:15:35,438 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.168823 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:15:45,312 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 80.07 -27178 8775.8 -35954 -35954 -0.00037026 -0.00011429 -0.00017144 7.6625e+05 2024-05-08 20:16:01,434 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.153871 Performance: 66.285 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:16:08,183 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 81.443 -26809 8926.3 -35736 -35736 -0.00034288 -0.00058099 -0.0007429 7.6647e+05 2024-05-08 20:16:23,904 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.157148 Performance: 66.288 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:16:31,010 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 80.183 -26778 8788.2 -35566 -35566 -0.00029525 -0.00025716 -0.00028573 7.6671e+05 2024-05-08 20:16:47,968 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.167587 Performance: 66.289 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:16:57,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 80.435 -27005 8815.7 -35821 -35821 -0.00030478 -0.0004905 -0.00016191 7.6691e+05 2024-05-08 20:17:14,209 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.163186 Performance: 66.289 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:17:21,085 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 80.959 -26807 8873.2 -35680 -35680 -0.00034288 -0.00065718 -0.00045717 7.6715e+05 2024-05-08 20:17:38,144 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.167712 Performance: 66.291 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:17:43,190 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 79.591 -26962 8723.3 -35685 -35685 -0.00034288 -0.00055241 -0.00080005 7.6734e+05 2024-05-08 20:18:00,245 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.159927 Performance: 66.293 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:18:07,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 80.465 -26819 8819.1 -35638 -35638 -0.00059051 -0.00047146 -0.00047622 7.6756e+05 2024-05-08 20:18:23,810 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.155398 Performance: 66.295 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:18:28,401 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 79.783 -26995 8744.3 -35740 -35740 -0.00047622 -0.00051431 -0.00072385 7.6781e+05 2024-05-08 20:18:45,656 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.184203 Performance: 66.298 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:19:05,359 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 79.869 -26881 8753.8 -35635 -35635 -0.00050479 -0.0003143 -0.00045241 7.6802e+05 2024-05-08 20:19:20,722 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.154349 Performance: 66.292 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:19:28,267 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 80.166 -26873 8786.3 -35659 -35659 -0.00038097 -0.00053336 -0.00030478 7.6819e+05 2024-05-08 20:19:44,017 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.149853 Performance: 66.294 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 20:19:49,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 79.296 -26814 8691 -35505 -35505 -0.00043812 -0.00045717 -0.00064766 7.6843e+05 2024-05-08 20:20:06,117 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.152842 Performance: 66.297 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:20:13,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 80.75 -26866 8850.3 -35716 -35716 -0.00051431 -0.00051431 -0.00053336 7.6858e+05 2024-05-08 20:20:29,412 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.160095 Performance: 66.299 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:20:35,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 80.848 -26859 8861.1 -35720 -35720 -7.6195e-05 -0.00053336 -0.00056194 7.6885e+05 2024-05-08 20:20:51,043 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.158233 Performance: 66.302 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:20:57,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 80.283 -26844 8799.1 -35643 -35643 -0.00019525 -0.00087624 -5.7146e-05 7.6908e+05 2024-05-08 20:21:13,319 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.154301 Performance: 66.304 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:21:20,324 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 80.401 -26846 8812.1 -35658 -35658 -0.00045717 -0.00029525 -0.00047622 7.6928e+05 2024-05-08 20:21:38,830 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.158314 Performance: 66.305 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:21:43,380 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 79.516 -27024 8715 -35739 -35739 -0.00055241 -0.00055241 -0.00036193 7.6946e+05 2024-05-08 20:22:00,672 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.165840 Performance: 66.308 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:22:11,867 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 79.604 -26963 8724.6 -35688 -35688 -0.0003905 -0.00073337 -0.00060956 7.6973e+05 2024-05-08 20:22:27,652 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.162346 Performance: 66.307 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:22:36,479 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 80.967 -26918 8874.1 -35792 -35792 -5.7146e-05 -7.6195e-05 -0.00028573 7.6991e+05 2024-05-08 20:22:52,987 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.158932 Performance: 66.308 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:22:59,855 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 79.167 -27059 8676.8 -35736 -35736 0.00025716 -0.00026668 -7.6195e-05 7.7017e+05 2024-05-08 20:23:14,943 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.151289 Performance: 66.311 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 20:23:21,077 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 80.094 -26787 8778.4 -35565 -35565 -0.00034288 -0.00060956 -0.00013334 7.7042e+05 2024-05-08 20:23:37,322 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.145857 Performance: 66.313 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:23:43,581 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 80.02 -26736 8770.3 -35506 -35506 -0.00050003 -0.00032383 -0.00026668 7.7061e+05 2024-05-08 20:23:59,082 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.160526 Performance: 66.316 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:24:06,153 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 79.482 -27013 8711.3 -35724 -35724 -0.00032383 -0.00046669 -9.5243e-05 7.7077e+05 2024-05-08 20:24:22,252 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.168892 Performance: 66.318 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:24:27,402 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 79.841 -26842 8750.6 -35593 -35593 -0.00040002 -0.00060956 -0.00083814 7.7098e+05 2024-05-08 20:24:43,774 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.154103 Performance: 66.321 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:24:53,368 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 79.81 -26859 8747.3 -35607 -35607 -0.00036193 -0.00041907 -0.00037145 7.7122e+05 2024-05-08 20:25:08,652 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.148507 Performance: 66.322 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:25:22,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 80.184 -26845 8788.3 -35633 -35633 -0.00040002 -0.00032383 -0.00072385 7.7143e+05 2024-05-08 20:25:37,607 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.147256 Performance: 66.320 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:25:46,688 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 79.269 -27117 8688 -35805 -35805 -3.8097e-05 -5.7146e-05 -0.00099053 7.7166e+05 2024-05-08 20:26:04,790 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.152217 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:26:12,525 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 81.333 -26822 8914.2 -35736 -35736 -0.00026668 -0.00068575 -0.00026192 7.7188e+05 2024-05-08 20:26:27,794 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.147817 Performance: 66.322 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:26:35,803 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 80.298 -26898 8800.8 -35699 -35699 -0.00041907 -3.8097e-05 -0.00040002 7.721e+05 2024-05-08 20:26:51,831 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.157681 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:27:01,372 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 78.297 -27147 8581.4 -35729 -35729 -0.00011429 -0.00040002 -5.7146e-05 7.723e+05 2024-05-08 20:27:17,662 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.161215 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:27:24,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 79.33 -26796 8694.7 -35491 -35491 -0.00057146 -0.00010477 -0.0007048 7.7253e+05 2024-05-08 20:27:39,431 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.150204 Performance: 66.326 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:27:46,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 79.645 -26924 8729.1 -35653 -35653 -0.00032383 -0.0003905 -9.5243e-05 7.727e+05 2024-05-08 20:28:02,005 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.152394 Performance: 66.329 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:28:11,952 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 80.382 -27084 8810 -35894 -35894 -0.00044764 -0.00043812 -0.00052384 7.7289e+05 2024-05-08 20:28:27,367 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.156346 Performance: 66.329 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 20:28:33,021 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 79.589 -27122 8723.1 -35845 -35845 -0.00045717 -0.00026668 -0.00051431 7.7311e+05 2024-05-08 20:28:48,938 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.158304 Performance: 66.332 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 20:28:55,134 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 80.804 -26818 8856.2 -35674 -35674 -0.00030478 -0.00048574 -0.00013334 7.733e+05 2024-05-08 20:29:10,978 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.157252 Performance: 66.335 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 20:29:18,092 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 80.87 -26917 8863.5 -35780 -35780 -0.00041907 -0.00057146 -0.00057146 7.735e+05 2024-05-08 20:29:33,750 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.153329 Performance: 66.337 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 20:29:39,540 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 80.983 -26809 8875.9 -35685 -35685 -0.00024763 -0.00019049 -0.00023811 7.7373e+05 2024-05-08 20:29:55,287 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.151948 Performance: 66.340 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 20:30:00,874 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 79.517 -27192 8715.2 -35908 -35908 -0.0006667 -0.00023335 -0.00038097 7.7394e+05 2024-05-08 20:30:16,288 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.155383 Performance: 66.344 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 20:30:23,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 80.42 -26922 8814.1 -35736 -35736 -0.00020954 -0.00043812 -0.00060956 7.742e+05 2024-05-08 20:30:38,353 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.149539 Performance: 66.347 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:30:45,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 80.015 -27103 8769.8 -35873 -35873 -0.00045717 -0.00038097 -0.00034288 7.7441e+05 2024-05-08 20:31:00,302 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.153543 Performance: 66.350 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:31:09,415 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 80.009 -26899 8769.1 -35668 -35668 -0.00046907 -0.00041907 -0.00017144 7.7466e+05 2024-05-08 20:31:24,891 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.151907 Performance: 66.351 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:31:31,881 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 80.135 -26946 8782.8 -35729 -35729 -0.00018096 -0.0007048 -0.00049527 7.7486e+05 2024-05-08 20:31:46,475 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.158857 Performance: 66.354 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:31:53,307 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 79.138 -27260 8673.6 -35934 -35934 -0.00030478 -0.00048574 -0.00060956 7.7508e+05 2024-05-08 20:32:08,643 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.151400 Performance: 66.357 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:32:16,438 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 79.311 -27147 8692.6 -35840 -35840 -0.00034288 -0.00076195 -0.00045717 7.7532e+05 2024-05-08 20:32:31,843 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.157655 Performance: 66.359 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:32:39,264 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 81.317 -26752 8912.4 -35664 -35664 -0.0003524 -0.00059051 -0.00083814 7.7557e+05 2024-05-08 20:32:54,949 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.151584 Performance: 66.361 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:33:01,501 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 80.031 -27021 8771.5 -35793 -35793 -0.00062861 -0.00045717 -0.00016191 7.7578e+05 2024-05-08 20:33:16,689 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.149797 Performance: 66.364 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 20:33:24,008 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 80.104 -27071 8779.5 -35850 -35850 -0.00038097 -0.00045717 -0.00053336 7.7599e+05 2024-05-08 20:33:39,540 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.155244 Performance: 66.366 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:33:47,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 79.34 -27022 8695.7 -35718 -35718 -0.00026668 0 -0.00032383 7.7622e+05 2024-05-08 20:34:03,180 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.155871 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:34:13,520 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 80.92 -26656 8868.9 -35525 -35525 -0.00038097 -0.00061908 0.00011429 7.7643e+05 2024-05-08 20:34:30,633 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.157629 Performance: 66.367 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:34:38,399 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 79.473 -27069 8710.4 -35779 -35779 -0.00060956 -0.00037145 -0.00030478 7.7659e+05 2024-05-08 20:34:53,831 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.163247 Performance: 66.369 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:34:59,922 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 80.396 -26916 8811.5 -35727 -35727 -0.00024763 -0.000781 -0.00049527 7.7683e+05 2024-05-08 20:35:17,007 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.157345 Performance: 66.371 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:35:24,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 78.463 -27259 8599.7 -35858 -35858 -0.00025716 -0.0007429 -0.00051431 7.7704e+05 2024-05-08 20:35:40,148 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.160112 Performance: 66.373 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:35:46,052 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 80.572 -27055 8830.8 -35886 -35886 -0.00049527 -0.00045717 -0.00089529 7.7724e+05 2024-05-08 20:36:01,109 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.155259 Performance: 66.376 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:36:07,555 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 80.418 -26882 8814 -35696 -35696 -0.00043812 -0.00059051 -0.00046669 7.7747e+05 2024-05-08 20:36:22,901 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.152126 Performance: 66.379 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 20:36:29,978 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 79.669 -27111 8731.8 -35843 -35843 -0.00029525 -0.00047622 -0.0006667 7.7762e+05 2024-05-08 20:36:45,699 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.200116 Performance: 66.381 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 20:36:55,490 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 79.926 -27298 8759.9 -36058 -36058 -0.00045717 -0.00068575 -0.00028573 7.7784e+05 2024-05-08 20:37:11,043 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.145688 Performance: 66.382 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 20:37:17,783 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 81.659 -26913 8949.9 -35863 -35863 -0.00045717 -0.00028573 -0.00015239 7.7807e+05 2024-05-08 20:37:34,817 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.147508 Performance: 66.383 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 20:37:42,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 80.221 -26728 8792.4 -35520 -35520 -0.00045717 -0.00030478 -0.00034288 7.7835e+05 2024-05-08 20:37:57,736 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.151430 Performance: 66.386 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 20:38:02,399 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 80.523 -26896 8825.4 -35721 -35721 -0.00041907 -0.00020477 -0.00058099 7.7852e+05 2024-05-08 20:38:19,411 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.152565 Performance: 66.389 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 20:38:26,633 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 80.295 -27119 8800.4 -35919 -35919 -0.00054289 -0.00051431 -0.00047622 7.7872e+05 2024-05-08 20:38:41,963 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.158384 Performance: 66.391 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 20:38:49,541 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 79.664 -26963 8731.3 -35694 -35694 -0.00016191 -0.00043812 -0.00044764 7.7894e+05 2024-05-08 20:39:05,184 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.149835 Performance: 66.393 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 20:39:11,143 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 79.843 -26957 8750.9 -35708 -35708 -0.00028573 -0.00062861 -0.0007048 7.7916e+05 2024-05-08 20:39:27,384 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.167638 Performance: 66.396 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 20:39:34,108 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 79.905 -26928 8757.7 -35685 -35685 -0.00036193 -0.00026668 -0.00019049 7.7935e+05 2024-05-08 20:39:49,524 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.173227 Performance: 66.398 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:39:55,730 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 80.748 -26881 8850.1 -35731 -35731 -0.00038097 -0.00052384 -0.00049527 7.7955e+05 2024-05-08 20:40:11,020 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.155145 Performance: 66.402 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:40:22,128 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 80.52 -27046 8825.1 -35871 -35871 -0.00053336 -0.00049527 -0.00025716 7.7975e+05 2024-05-08 20:40:40,463 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.164933 Performance: 66.399 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:40:47,449 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 80.746 -27021 8849.8 -35871 -35871 -0.00077147 -0.00069528 -0.0003143 7.7998e+05 2024-05-08 20:41:03,076 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.162803 Performance: 66.402 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:41:10,768 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 79.123 -26932 8671.9 -35604 -35604 -0.0005667 -0.0006667 -0.00045717 7.8023e+05 2024-05-08 20:41:25,340 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.148598 Performance: 66.404 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:41:33,806 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 80.659 -26869 8840.3 -35709 -35709 -0.00049527 -0.00049527 -0.00012858 7.8041e+05 2024-05-08 20:41:49,121 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.153010 Performance: 66.406 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:41:55,290 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 79.8 -27077 8746.1 -35823 -35823 7.6195e-05 -0.00038097 -0.00072385 7.8061e+05 2024-05-08 20:42:10,520 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.153367 Performance: 66.409 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:42:16,164 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 81.039 -26744 8882 -35626 -35626 -0.00053336 -0.00057146 -0.00074766 7.8086e+05 2024-05-08 20:42:32,018 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.162899 Performance: 66.412 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:42:38,132 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 79.892 -27087 8756.2 -35843 -35843 -0.00038097 -0.00080957 -9.5243e-06 7.8106e+05 2024-05-08 20:42:53,022 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.155066 Performance: 66.416 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:43:00,221 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 80.881 -26834 8864.6 -35699 -35699 -0.00019049 -0.0004286 -0.00015239 7.8131e+05 2024-05-08 20:43:15,715 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.184518 Performance: 66.418 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:43:22,331 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 81.639 -26894 8947.8 -35842 -35842 -0.00040002 -0.00053336 -0.00037145 7.8149e+05 2024-05-08 20:43:37,834 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.155861 Performance: 66.421 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:43:44,379 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 80.185 -27019 8788.4 -35807 -35807 -0.00040002 -0.00068575 -0.00060956 7.8174e+05 2024-05-08 20:44:01,891 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.169100 Performance: 66.422 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:44:08,905 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 80.196 -27141 8789.6 -35931 -35931 -0.00036193 -0.00072385 -0.00081909 7.8197e+05 2024-05-08 20:44:24,330 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.156351 Performance: 66.425 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:44:31,802 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 79.517 -27002 8715.1 -35718 -35718 -0.00045717 -0.00070004 -0.00034288 7.8219e+05 2024-05-08 20:44:47,213 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.152637 Performance: 66.427 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:45:18,872 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 80.348 -26952 8806.2 -35758 -35758 -0.00049527 -0.0007048 -0.00019049 7.8241e+05 2024-05-08 20:45:38,063 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.148872 Performance: 66.409 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:45:44,397 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 79.687 -27055 8733.8 -35789 -35789 -0.00043812 -0.00083814 -0.00017144 7.8261e+05 2024-05-08 20:45:59,680 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.148434 Performance: 66.413 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:46:06,840 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 80.223 -27096 8792.6 -35888 -35888 -0.00027621 -0.0004286 -0.00041907 7.8282e+05 2024-05-08 20:46:22,197 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.145681 Performance: 66.415 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 20:46:30,219 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 80.247 -27021 8795.1 -35816 -35816 -0.00046669 -0.00054289 -0.00054289 7.8306e+05 2024-05-08 20:46:46,037 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.163638 Performance: 66.416 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:46:55,951 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 79.786 -26961 8744.6 -35706 -35706 -0.00036193 -0.00049527 -0.00070956 7.8327e+05 2024-05-08 20:47:10,846 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.152485 Performance: 66.417 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:47:20,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 80.659 -26959 8840.3 -35799 -35799 -0.0004286 -0.0006667 -0.00017144 7.8347e+05 2024-05-08 20:47:37,086 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.151289 Performance: 66.417 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:47:43,914 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 80.074 -26995 8776.3 -35771 -35771 -0.00055241 -0.00030478 -0.00041907 7.8365e+05 2024-05-08 20:47:59,318 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.149001 Performance: 66.420 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:48:05,472 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 79.421 -27227 8704.6 -35931 -35931 -0.00015239 -0.00040002 -0.00036193 7.8386e+05 2024-05-08 20:48:22,727 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.136823 Performance: 66.422 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:48:30,089 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 79.5 -27028 8713.3 -35741 -35741 -2.8573e-05 -0.0004286 -0.00020954 7.8405e+05 2024-05-08 20:48:46,331 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.130589 Performance: 66.423 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:48:53,774 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 80.763 -26885 8851.7 -35737 -35737 -0.00045717 -0.00061908 -0.00028573 7.8425e+05 2024-05-08 20:49:09,930 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.134037 Performance: 66.425 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:49:15,896 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 80.135 -26950 8782.9 -35733 -35733 -0.00040002 -0.0003143 -0.00026668 7.8448e+05 2024-05-08 20:49:35,635 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.164229 Performance: 66.425 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:49:43,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 80.337 -26908 8805 -35713 -35713 -0.00012382 -0.00052384 -0.00080005 7.8471e+05 2024-05-08 20:49:58,867 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.136302 Performance: 66.427 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:50:07,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 79.413 -27257 8703.8 -35960 -35960 -0.00015239 -0.00072385 -0.00065718 7.8492e+05 2024-05-08 20:50:22,373 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.142176 Performance: 66.429 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:50:27,473 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 79.724 -27034 8737.8 -35771 -35771 7.6195e-05 -0.00055241 -0.00060956 7.8519e+05 2024-05-08 20:50:43,769 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.145292 Performance: 66.432 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 20:50:51,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 79.847 -27023 8751.3 -35774 -35774 -0.00053336 -0.00047622 -0.00040955 7.8541e+05 2024-05-08 20:51:06,539 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.137818 Performance: 66.434 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:51:14,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 80.57 -26885 8830.5 -35716 -35716 -0.00026668 -0.00054289 -0.00013334 7.8564e+05 2024-05-08 20:51:30,831 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.140915 Performance: 66.436 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:51:39,239 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 79.925 -27112 8759.8 -35872 -35872 -0.00015239 -0.00069052 -0.00043812 7.8582e+05 2024-05-08 20:51:55,640 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.158694 Performance: 66.436 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:52:03,031 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 81.401 -26765 8921.7 -35686 -35686 -0.00055241 -0.00026668 -0.00055241 7.861e+05 2024-05-08 20:52:20,268 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.138503 Performance: 66.437 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:52:28,172 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 79.505 -27089 8713.9 -35803 -35803 -0.0003524 -0.00059527 -0.0006667 7.8625e+05 2024-05-08 20:52:43,854 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.148693 Performance: 66.439 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:52:52,214 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 79.943 -27101 8761.8 -35862 -35862 -0.00015239 -0.00041907 -0.00051431 7.8646e+05 2024-05-08 20:53:07,371 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.147343 Performance: 66.441 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:53:14,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 79.774 -26970 8743.4 -35713 -35713 -0.00041907 -0.00057146 -0.00057146 7.8668e+05 2024-05-08 20:53:29,901 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.144473 Performance: 66.443 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:53:36,986 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 79.363 -26977 8698.3 -35675 -35675 -0.00024763 -3.8097e-05 -0.00047622 7.869e+05 2024-05-08 20:53:52,180 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.150559 Performance: 66.446 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:54:01,751 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 79.779 -26906 8743.8 -35650 -35650 -0.00038097 -0.00076195 -0.0007048 7.871e+05 2024-05-08 20:54:16,847 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.158377 Performance: 66.447 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:54:21,423 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 80.931 -26668 8870.2 -35538 -35538 -0.00038097 -0.0007429 -0.00032383 7.8737e+05 2024-05-08 20:54:38,393 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.143455 Performance: 66.450 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 20:54:45,283 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 80.427 -26931 8814.9 -35746 -35746 -0.00051431 -0.00081909 -0.00038097 7.8758e+05 2024-05-08 20:55:01,330 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.146139 Performance: 66.452 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:55:07,696 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 80.162 -27017 8785.8 -35803 -35803 -0.00028573 -0.00061432 -9.0481e-05 7.8774e+05 2024-05-08 20:55:22,783 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.156099 Performance: 66.455 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:55:29,033 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 80.174 -27018 8787.2 -35805 -35805 -0.00057146 -0.00062861 -0.00019049 7.8798e+05 2024-05-08 20:55:44,421 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.134677 Performance: 66.458 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:55:51,152 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 80.641 -26830 8838.4 -35669 -35669 -0.00045717 -0.00015239 -0.00037145 7.882e+05 2024-05-08 20:56:06,999 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.158021 Performance: 66.460 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:56:14,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 80.991 -26928 8876.7 -35805 -35805 -0.00048574 -0.00043812 -0.00018096 7.8845e+05 2024-05-08 20:56:30,384 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.147288 Performance: 66.462 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:56:36,872 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 78.188 -27046 8569.5 -35616 -35616 -0.00049527 -0.00038097 -0.00019049 7.887e+05 2024-05-08 20:56:53,675 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.157439 Performance: 66.464 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:56:59,574 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 79.878 -26911 8754.8 -35666 -35666 -0.00020001 -0.00072861 -0.00064766 7.8891e+05 2024-05-08 20:57:15,698 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.192929 Performance: 66.467 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:57:23,597 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 80.065 -26814 8775.2 -35589 -35589 -0.00030478 -0.00039526 -7.6195e-05 7.8912e+05 2024-05-08 20:57:41,715 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.148546 Performance: 66.467 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 20:57:49,992 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 81.006 -26787 8878.4 -35665 -35665 -0.00038097 -0.00038097 -0.00062861 7.8932e+05 2024-05-08 20:58:05,844 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.162558 Performance: 66.468 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 20:58:13,462 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 79.111 -27110 8670.6 -35781 -35781 -0.00051431 -5.7146e-05 -0.00071433 7.8952e+05 2024-05-08 20:58:28,628 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.153464 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 20:58:35,546 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 81.143 -26672 8893.4 -35565 -35565 -0.00051431 -0.00034288 -0.00053336 7.8981e+05 2024-05-08 20:58:50,609 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.144179 Performance: 66.473 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 20:59:05,525 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 80.8 -26818 8855.7 -35673 -35673 -0.00038097 -0.00053336 -0.00080957 7.8995e+05 2024-05-08 20:59:21,291 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.146833 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 20:59:31,952 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 79.651 -26969 8729.8 -35699 -35699 -0.00050955 -0.00053336 -0.00080005 7.9014e+05 2024-05-08 20:59:47,548 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.143775 Performance: 66.470 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 20:59:54,222 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 79.804 -26865 8746.6 -35611 -35611 -0.00064289 -0.00051431 -0.00013334 7.9041e+05 2024-05-08 21:00:11,123 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.144630 Performance: 66.471 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:00:17,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 80.215 -26976 8791.7 -35767 -35767 -0.00053336 -0.00045241 -5.7146e-05 7.9063e+05 2024-05-08 21:00:33,905 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.155820 Performance: 66.474 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:00:46,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 80.403 -26829 8812.2 -35641 -35641 -0.00038097 -0.00024763 -0.00019049 7.9086e+05 2024-05-08 21:01:02,737 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.150818 Performance: 66.472 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:01:10,992 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 79.982 -26933 8766.1 -35699 -35699 -0.00030002 -0.00053336 -0.00081909 7.9107e+05 2024-05-08 21:01:27,737 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.151153 Performance: 66.472 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:01:32,712 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 80.772 -27134 8852.7 -35986 -35986 -0.00051431 -0.00053336 -0.00026668 7.9123e+05 2024-05-08 21:01:48,902 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.157866 Performance: 66.476 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:01:55,082 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 79.371 -27302 8699.2 -36002 -36002 -0.00049527 -0.00064766 -0.00049527 7.9144e+05 2024-05-08 21:02:11,050 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.148272 Performance: 66.478 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:02:16,230 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 79.834 -26976 8749.9 -35726 -35726 -0.00036193 -0.00050479 -0.00026668 7.9172e+05 2024-05-08 21:02:32,047 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.153542 Performance: 66.482 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:02:39,103 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 80.48 -26825 8820.7 -35645 -35645 -0.00048574 -0.00053336 -0.00045717 7.919e+05 2024-05-08 21:02:55,146 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.165723 Performance: 66.484 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 21:03:00,001 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 80.079 -26963 8776.8 -35740 -35740 -0.00055241 -0.00030478 -0.00062861 7.921e+05 2024-05-08 21:03:17,425 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.155442 Performance: 66.486 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:03:24,144 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 79.956 -26862 8763.3 -35626 -35626 -0.00041907 -0.00076195 -0.00064766 7.9235e+05 2024-05-08 21:03:40,104 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.157259 Performance: 66.489 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:03:48,243 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 81.814 -26690 8966.9 -35657 -35657 -0.00053336 -0.00032383 -0.00060956 7.9257e+05 2024-05-08 21:04:03,069 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.155457 Performance: 66.491 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:04:12,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 80.594 -26916 8833.2 -35749 -35749 -0.00045717 -0.00060956 -0.00038097 7.9279e+05 2024-05-08 21:04:27,185 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.155405 Performance: 66.492 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:04:35,010 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 81.704 -26691 8954.9 -35646 -35646 -0.00055241 -0.00050479 -0.00041907 7.9299e+05 2024-05-08 21:04:53,938 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.152901 Performance: 66.491 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:05:00,014 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 79.505 -26956 8713.8 -35670 -35670 0.00015239 -0.0007048 -3.8097e-05 7.9318e+05 2024-05-08 21:05:15,867 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.143748 Performance: 66.494 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:05:22,873 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 81.089 -26742 8887.5 -35630 -35630 -5.7146e-05 -0.00055241 -0.00014287 7.9339e+05 2024-05-08 21:05:38,146 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.138711 Performance: 66.497 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:05:45,707 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 80.009 -27160 8769.1 -35929 -35929 -0.00053336 -0.00030478 -0.00019049 7.9356e+05 2024-05-08 21:06:01,137 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.150836 Performance: 66.499 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:06:06,539 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 79.949 -27056 8762.6 -35818 -35818 -0.00060956 -0.00020001 -0.00064766 7.9381e+05 2024-05-08 21:06:23,767 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.150758 Performance: 66.501 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 21:06:29,977 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 80.858 -26823 8862.1 -35685 -35685 -0.00029525 -0.00045717 -0.00015239 7.9402e+05 2024-05-08 21:06:46,082 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.151378 Performance: 66.504 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:06:51,693 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 79.091 -26981 8668.5 -35650 -35650 -0.00030478 -0.00030478 -0.00051431 7.9424e+05 2024-05-08 21:07:08,303 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.152771 Performance: 66.506 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:07:14,543 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 78.623 -27247 8617.2 -35864 -35864 -0.00038097 -0.00050479 -0.00022858 7.9439e+05 2024-05-08 21:07:29,998 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.162281 Performance: 66.509 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:07:36,446 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 80.262 -26974 8796.8 -35771 -35771 -0.00046193 -0.00045717 -0.00026668 7.9459e+05 2024-05-08 21:07:53,772 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.154571 Performance: 66.511 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:08:00,577 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 80.992 -26820 8876.8 -35696 -35696 -0.00045717 -0.00047622 -3.8097e-05 7.9482e+05 2024-05-08 21:08:16,561 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.151814 Performance: 66.513 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:08:25,046 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 80.222 -26855 8792.4 -35648 -35648 -7.6195e-05 -0.00057146 -0.00022858 7.9503e+05 2024-05-08 21:08:40,980 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.156102 Performance: 66.514 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:08:47,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 81.052 -26741 8883.4 -35624 -35624 -0.00045717 -0.00049527 -9.5243e-05 7.9524e+05 2024-05-08 21:09:02,575 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.163283 Performance: 66.517 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:09:17,623 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 80.519 -26954 8825 -35779 -35779 -0.00038097 -0.0006667 -0.00019049 7.9542e+05 2024-05-08 21:09:32,619 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.156316 Performance: 66.514 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:09:42,052 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 79.854 -27027 8752.1 -35779 -35779 -0.00038097 -0.00058099 -0.00032383 7.9563e+05 2024-05-08 21:09:56,666 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.153488 Performance: 66.516 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:10:02,663 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 79.667 -26997 8731.6 -35729 -35729 -0.00038097 -0.00019049 -0.00064766 7.9586e+05 2024-05-08 21:10:17,928 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.151031 Performance: 66.519 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 21:10:26,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 78.997 -27115 8658.1 -35773 -35773 -7.6195e-05 -0.0003905 -0.00011429 7.9606e+05 2024-05-08 21:10:41,574 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.153174 Performance: 66.520 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:10:50,055 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 79.434 -26892 8706.1 -35598 -35598 -0.00053336 -0.00040002 -0.00082386 7.9632e+05 2024-05-08 21:11:06,799 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.150172 Performance: 66.521 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:11:14,082 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 79.891 -26888 8756.2 -35644 -35644 -0.00038097 -0.00065718 -0.00055241 7.965e+05 2024-05-08 21:11:30,865 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.153508 Performance: 66.522 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:11:36,184 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 80.565 -26933 8830 -35763 -35763 -0.00021906 -0.00057146 -0.00081909 7.9669e+05 2024-05-08 21:11:53,046 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.154520 Performance: 66.525 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:12:00,772 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 80.818 -26628 8857.7 -35486 -35486 -0.00053336 -0.0006667 -0.00034288 7.9691e+05 2024-05-08 21:12:16,453 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.153258 Performance: 66.527 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:12:25,411 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 80.211 -26972 8791.2 -35763 -35763 -0.00040002 -0.00047622 -0.00051431 7.9709e+05 2024-05-08 21:12:40,965 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.155491 Performance: 66.528 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:12:53,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 79.512 -27122 8714.6 -35837 -35837 -0.00043812 -0.00046669 -0.00050479 7.9729e+05 2024-05-08 21:13:07,951 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.152914 Performance: 66.527 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:13:16,721 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 80.787 -26797 8854.4 -35652 -35652 -0.00045717 -0.00045717 -0.00049527 7.9754e+05 2024-05-08 21:13:32,390 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.156929 Performance: 66.528 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:13:40,066 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 80.911 -26889 8868 -35757 -35757 -0.00053336 -0.00025716 -0.00012382 7.9771e+05 2024-05-08 21:13:55,667 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.181448 Performance: 66.530 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:14:01,980 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 79.009 -27034 8659.5 -35694 -35694 -0.00030478 -0.0007048 -0.00020954 7.9791e+05 2024-05-08 21:14:17,397 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.154421 Performance: 66.533 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:14:24,649 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 79.648 -27027 8729.5 -35756 -35756 -0.00060956 -0.00053336 -0.00043812 7.981e+05 2024-05-08 21:14:41,831 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.168486 Performance: 66.534 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:14:49,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 79.953 -26775 8763 -35538 -35538 -0.00030478 -0.00036193 -0.0007048 7.9833e+05 2024-05-08 21:15:04,128 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.165341 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 21:15:08,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 78.922 -26932 8650 -35582 -35582 -0.00049527 -0.00064766 -0.00081909 7.9855e+05 2024-05-08 21:15:25,451 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.160224 Performance: 66.540 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:15:30,908 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 80.706 -26772 8845.5 -35617 -35617 -0.00049527 -0.00041907 -0.00089529 7.9873e+05 2024-05-08 21:15:46,391 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.160317 Performance: 66.543 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:15:53,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 79.23 -27104 8683.7 -35787 -35787 -0.00040002 -0.00058099 -0.00068575 7.989e+05 2024-05-08 21:16:08,415 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.158299 Performance: 66.546 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:16:15,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 79.55 -26941 8718.8 -35660 -35660 -0.00030478 -0.00026668 -0.00072385 7.9912e+05 2024-05-08 21:16:31,321 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.165563 Performance: 66.548 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:16:37,412 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 79.65 -27185 8729.7 -35914 -35914 -0.00034288 -0.00053336 -0.00068575 7.9932e+05 2024-05-08 21:16:53,250 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.154952 Performance: 66.551 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:17:00,343 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 80.035 -26934 8771.9 -35706 -35706 -0.00038097 -0.00072385 -0.00030478 7.9955e+05 2024-05-08 21:17:15,671 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.176695 Performance: 66.553 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:17:23,634 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 79.827 -27173 8749.1 -35922 -35922 -0.00047622 -0.00028573 -0.00041907 7.9974e+05 2024-05-08 21:17:39,426 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.160411 Performance: 66.554 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:17:49,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 79.148 -27166 8674.7 -35840 -35840 -4.7622e-05 -0.00038097 -0.00045717 7.9997e+05 2024-05-08 21:18:06,533 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.163928 Performance: 66.554 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 21:18:13,698 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 81.006 -26737 8878.4 -35616 -35616 -0.00053336 -0.00022858 -0.00030478 8.0019e+05 2024-05-08 21:18:28,680 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.169521 Performance: 66.556 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:18:35,040 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 79.266 -27333 8687.7 -36021 -36021 -0.00060956 -0.00045717 -0.00034288 8.0033e+05 2024-05-08 21:18:51,100 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.159952 Performance: 66.559 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:18:56,148 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 79.168 -27128 8676.9 -35805 -35805 -0.00049527 -0.00036193 -0.00062861 8.0055e+05 2024-05-08 21:19:12,205 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.161210 Performance: 66.562 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:19:19,489 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 79.519 -27039 8715.4 -35754 -35754 -0.00064766 -0.00053336 -0.00047622 8.0077e+05 2024-05-08 21:19:35,714 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.195497 Performance: 66.564 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:19:42,842 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 81.148 -26918 8893.9 -35812 -35812 -0.00055241 -0.00026668 -0.00022858 8.0094e+05 2024-05-08 21:19:58,259 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.166943 Performance: 66.566 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:20:04,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 79.467 -26866 8709.7 -35575 -35575 -0.00035716 -0.00038097 -0.00023811 8.0123e+05 2024-05-08 21:20:21,156 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.167094 Performance: 66.568 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:20:27,683 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 80.379 -26953 8809.7 -35763 -35763 -0.00027621 0 -0.00034288 8.0136e+05 2024-05-08 21:20:43,520 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.152506 Performance: 66.571 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 21:20:49,866 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 80.154 -26869 8785 -35654 -35654 -0.00030478 -5.7146e-05 -0.00064766 8.0158e+05 2024-05-08 21:21:06,549 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.154090 Performance: 66.573 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-08 21:21:13,238 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 80.358 -26856 8807.3 -35663 -35663 0 -0.00045717 -0.00027621 8.0182e+05 2024-05-08 21:21:29,639 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.161321 Performance: 66.575 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:21:37,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 79.382 -27057 8700.4 -35758 -35758 -0.00030478 -0.00064766 -1.9049e-05 8.0203e+05 2024-05-08 21:21:54,243 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.155751 Performance: 66.575 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:22:01,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 79.507 -27131 8714 -35845 -35845 -0.00022858 -0.00050479 -0.00068575 8.0225e+05 2024-05-08 21:22:17,451 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.155283 Performance: 66.577 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:22:22,168 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 80.67 -26970 8841.5 -35811 -35811 -0.00022858 -0.00076195 -5.7146e-05 8.0247e+05 2024-05-08 21:22:39,461 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.163065 Performance: 66.580 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:22:46,704 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 80.549 -26973 8828.3 -35801 -35801 -0.00047622 -0.00040002 -0.00068575 8.0273e+05 2024-05-08 21:23:02,849 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.149666 Performance: 66.582 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:23:09,054 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 79.213 -27133 8681.8 -35815 -35815 -0.00017144 -0.00060956 -0.00028573 8.0292e+05 2024-05-08 21:23:25,147 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.139296 Performance: 66.584 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:23:31,028 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 79.622 -27107 8726.7 -35834 -35834 -0.00038097 -0.0007048 -0.00057146 8.0311e+05 2024-05-08 21:23:46,710 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.144947 Performance: 66.587 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 21:23:53,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 80.746 -27157 8849.9 -36006 -36006 -0.00045717 -0.00055241 -0.00057146 8.0324e+05 2024-05-08 21:24:09,970 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.150197 Performance: 66.589 ns/day 0.360 hours/ns 3.854 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 376200 75240 79.893 -26891 8756.4 -35647 -35647 -0.00028573 -0.00019049 -0.00028573 8.0348e+05 2024-05-08 21:24:34,395 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.141566 Performance: 66.590 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:24:41,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 79.868 -26974 8753.6 -35728 -35728 -0.00022858 -0.00060956 -0.00080005 8.0365e+05 2024-05-08 21:24:58,509 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.150894 Performance: 66.591 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:25:02,584 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 80.583 -27013 8832 -35845 -35845 -0.00087624 -0.00072385 -0.00019049 8.0383e+05 2024-05-08 21:25:20,359 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.154305 Performance: 66.594 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:25:26,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 78.702 -26953 8625.9 -35578 -35578 -0.00057146 -0.00062861 -0.00060956 8.0405e+05 2024-05-08 21:25:42,007 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.158996 Performance: 66.597 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:25:47,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 79.94 -27065 8761.5 -35826 -35826 -0.00049527 -0.00022858 -0.00015239 8.0423e+05 2024-05-08 21:26:03,270 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.149966 Performance: 66.600 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:26:08,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 80.824 -26764 8858.5 -35623 -35623 -0.00037145 -0.00081909 -0.00063813 8.0443e+05 2024-05-08 21:26:24,314 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.156977 Performance: 66.604 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:26:32,788 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 81.546 -26908 8937.5 -35845 -35845 -0.00034288 -0.00055241 -0.00059051 8.046e+05 2024-05-08 21:26:47,233 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.148434 Performance: 66.606 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 21:26:52,970 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 79.894 -26980 8756.5 -35736 -35736 -0.00051431 -0.00051431 -0.00068575 8.0484e+05 2024-05-08 21:27:07,318 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.150273 Performance: 66.610 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:27:13,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 80.653 -26690 8839.7 -35530 -35530 -0.00068575 -0.00080481 -0.00059051 8.0509e+05 2024-05-08 21:27:28,743 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.146988 Performance: 66.613 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:27:35,249 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 80.53 -26818 8826.2 -35644 -35644 -0.00047622 -0.00036193 -9.5243e-05 8.0526e+05 2024-05-08 21:27:50,796 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.146561 Performance: 66.615 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:27:56,617 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 79.57 -26911 8720.9 -35632 -35632 -0.00047622 -0.00060956 -0.00049527 8.0553e+05 2024-05-08 21:28:14,151 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.141638 Performance: 66.617 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:28:20,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 80.368 -26767 8808.5 -35575 -35575 -0.00057146 -0.00060956 -9.5243e-05 8.0572e+05 2024-05-08 21:28:35,981 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.139370 Performance: 66.620 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:28:54,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 79.772 -26813 8743.1 -35556 -35556 -0.00041907 -0.00072385 -0.00014287 8.0593e+05 2024-05-08 21:29:09,814 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.145744 Performance: 66.615 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:29:16,119 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 79.973 -26789 8765.2 -35554 -35554 -0.00047622 -0.00057146 -0.00072385 8.0615e+05 2024-05-08 21:29:32,737 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.154802 Performance: 66.617 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:29:39,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 79.584 -27021 8722.5 -35744 -35744 -0.00057146 -0.00025716 -0.00038097 8.0638e+05 2024-05-08 21:29:55,093 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.150541 Performance: 66.619 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:30:03,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 79.773 -26851 8743.2 -35594 -35594 -0.00058099 -0.00060956 -0.00041907 8.066e+05 2024-05-08 21:30:19,641 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.150821 Performance: 66.620 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:30:27,520 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 79.338 -27060 8695.6 -35755 -35755 -0.00051431 -0.00030478 -3.8097e-05 8.068e+05 2024-05-08 21:30:43,635 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.145974 Performance: 66.621 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:30:55,226 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 79.235 -27119 8684.3 -35803 -35803 -0.00037145 -0.00051431 -0.00053336 8.0703e+05 2024-05-08 21:31:14,015 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.131954 Performance: 66.618 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:31:20,222 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 78.753 -27002 8631.4 -35633 -35633 -0.00038097 -0.00057146 -0.00049527 8.0726e+05 2024-05-08 21:31:37,418 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.153178 Performance: 66.620 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:31:45,639 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 78.974 -27008 8655.6 -35664 -35664 -0.00030478 -0.00053336 -0.00022858 8.0749e+05 2024-05-08 21:32:01,429 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.160018 Performance: 66.621 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:32:08,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 80.459 -26774 8818.4 -35592 -35592 -0.00063813 -0.00036193 -0.00060956 8.0774e+05 2024-05-08 21:32:24,195 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.162151 Performance: 66.624 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:32:32,150 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 79.931 -26897 8760.5 -35658 -35658 -0.00053336 -0.00076195 -0.00038097 8.0797e+05 2024-05-08 21:32:47,863 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.149934 Performance: 66.625 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:32:56,046 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 80.275 -26987 8798.2 -35786 -35786 -0.00057146 -0.00040002 -7.6195e-05 8.0817e+05 2024-05-08 21:33:10,927 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.133565 Performance: 66.627 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:33:35,438 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 79.674 -26921 8732.4 -35654 -35654 -0.00034288 -0.00030478 -0.00028573 8.0837e+05 2024-05-08 21:33:50,695 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.151701 Performance: 66.618 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:34:02,667 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 78.49 -27062 8602.6 -35664 -35664 -0.0007048 -0.00022858 -0.00045717 8.0856e+05 2024-05-08 21:34:17,421 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.151045 Performance: 66.617 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:34:26,264 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 79.546 -27012 8718.3 -35731 -35731 -0.00051431 -0.0004286 -0.00053336 8.0873e+05 2024-05-08 21:34:41,319 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.154873 Performance: 66.619 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:34:49,565 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 81.341 -26635 8915 -35550 -35550 -5.7146e-05 -0.00053336 -0.00060956 8.0898e+05 2024-05-08 21:35:05,556 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.154285 Performance: 66.620 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:35:12,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 79.713 -26807 8736.7 -35544 -35544 -0.00049527 -0.00043812 -0.00055241 8.092e+05 2024-05-08 21:35:27,416 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.159272 Performance: 66.622 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 21:35:34,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 79.93 -27024 8760.4 -35785 -35785 -0.00019049 -0.0003524 -0.00014763 8.0936e+05 2024-05-08 21:35:49,522 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.153407 Performance: 66.625 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:35:55,320 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 80.322 -26946 8803.3 -35749 -35749 -0.00013334 -0.00059051 -0.00041907 8.0957e+05 2024-05-08 21:36:10,599 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.165136 Performance: 66.628 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:36:16,689 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 80.206 -26817 8790.7 -35607 -35607 -0.00041907 -0.00064766 -0.00059051 8.0982e+05 2024-05-08 21:36:32,505 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.162004 Performance: 66.631 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:36:38,576 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 81.321 -26694 8912.8 -35607 -35607 -0.00057146 -0.00049527 -0.00021906 8.1006e+05 2024-05-08 21:36:54,499 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.168479 Performance: 66.634 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:37:01,492 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 80.809 -26819 8856.8 -35676 -35676 1.9049e-05 -0.00050479 5.7146e-05 8.1025e+05 2024-05-08 21:37:16,837 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.165387 Performance: 66.636 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:37:31,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 79.275 -26964 8688.7 -35652 -35652 -0.00036193 -0.00054289 -0.00062861 8.1043e+05 2024-05-08 21:37:46,826 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.159609 Performance: 66.633 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:37:51,904 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 80.177 -26859 8787.5 -35646 -35646 -0.00057146 -0.00069528 -0.00045717 8.1067e+05 2024-05-08 21:38:12,190 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.159038 Performance: 66.634 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:38:18,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 79.56 -26944 8719.9 -35663 -35663 -0.0003143 -0.00028573 -0.00019049 8.1087e+05 2024-05-08 21:38:33,995 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.153664 Performance: 66.637 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:38:40,090 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 80.243 -26718 8794.7 -35513 -35513 -0.00020954 -0.00045717 -0.00028573 8.111e+05 2024-05-08 21:38:55,123 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.151087 Performance: 66.640 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:39:01,580 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 79.342 -26917 8696 -35613 -35613 -0.00045717 -0.00045717 -7.6195e-05 8.1128e+05 2024-05-08 21:39:16,484 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.135263 Performance: 66.643 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:39:31,202 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 80.201 -27031 8790.2 -35821 -35821 -0.00043812 -0.0004286 -0.00028573 8.1151e+05 2024-05-08 21:39:47,203 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.154939 Performance: 66.640 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:40:08,737 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 80.543 -26959 8827.6 -35786 -35786 -0.0007048 -0.00034288 -0.00080005 8.1172e+05 2024-05-08 21:40:25,461 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.154309 Performance: 66.631 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:40:33,801 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 79.812 -26775 8747.5 -35523 -35523 -0.00033335 -0.00048098 -0.00024763 8.1196e+05 2024-05-08 21:40:49,612 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.162230 Performance: 66.633 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:40:55,117 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 79.755 -26813 8741.2 -35555 -35555 -0.00063813 -0.00049527 -5.7146e-05 8.1214e+05 2024-05-08 21:41:11,592 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.160661 Performance: 66.635 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:41:18,709 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 79.232 -26954 8683.9 -35638 -35638 -0.00021906 -0.00047622 -0.0001762 8.1238e+05 2024-05-08 21:41:33,658 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.157838 Performance: 66.638 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:41:41,118 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 79.782 -26930 8744.2 -35675 -35675 -0.00045717 -0.00064766 -0.00054289 8.1263e+05 2024-05-08 21:41:58,371 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.159756 Performance: 66.639 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 21:42:03,783 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 80.149 -26901 8784.5 -35686 -35686 -0.00038097 -0.00055241 -0.00041907 8.1286e+05 2024-05-08 21:42:18,938 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.152430 Performance: 66.642 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:42:23,679 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 81.25 -26815 8905.1 -35720 -35720 -0.00030478 -0.00062861 -0.00019049 8.1307e+05 2024-05-08 21:42:41,086 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.155504 Performance: 66.645 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:42:47,534 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 80.116 -26920 8780.9 -35701 -35701 -0.00019049 -0.00057146 -0.00030478 8.1327e+05 2024-05-08 21:43:03,083 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.149151 Performance: 66.647 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:43:13,171 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 80.19 -26836 8788.9 -35625 -35625 -0.00057146 -0.00076195 -0.00017144 8.1352e+05 2024-05-08 21:43:28,848 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.158736 Performance: 66.648 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:43:37,371 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 79.522 -27110 8715.7 -35826 -35826 -0.00025716 -0.00057146 -0.00021906 8.137e+05 2024-05-08 21:43:52,636 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.160689 Performance: 66.649 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:43:58,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 79.42 -26974 8704.6 -35679 -35679 -0.00019049 -0.00034288 -0.00080005 8.1393e+05 2024-05-08 21:44:14,159 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.167981 Performance: 66.652 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:44:20,003 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 79.465 -26956 8709.5 -35666 -35666 -0.00043812 -0.00053336 -0.00034288 8.1418e+05 2024-05-08 21:44:35,638 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.171308 Performance: 66.655 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:44:43,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 79.521 -27104 8715.6 -35820 -35820 -0.00056194 -0.00045717 -0.00018572 8.1436e+05 2024-05-08 21:44:59,194 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.160299 Performance: 66.657 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:45:05,691 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 81.195 -26910 8899 -35809 -35809 -0.00046669 -0.00047622 -0.00047622 8.146e+05 2024-05-08 21:45:25,065 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.163029 Performance: 66.657 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 21:45:31,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 80.388 -26927 8810.7 -35738 -35738 -0.00049527 -0.00057146 -0.00060956 8.148e+05 2024-05-08 21:45:47,587 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.159408 Performance: 66.659 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:45:53,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 78.447 -27046 8597.9 -35644 -35644 -0.00060003 -0.00059051 -0.00060956 8.1504e+05 2024-05-08 21:46:09,619 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.160315 Performance: 66.662 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:46:15,481 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 79.755 -26917 8741.2 -35659 -35659 -0.00026668 -0.0004905 -0.00077147 8.1526e+05 2024-05-08 21:46:31,907 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.155950 Performance: 66.664 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:46:37,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 79.595 -26995 8723.8 -35718 -35718 -0.00049527 -0.00036193 -0.00062861 8.1547e+05 2024-05-08 21:46:53,195 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.152588 Performance: 66.667 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:46:58,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 80.001 -26995 8768.2 -35763 -35763 -1.9049e-05 -0.00045717 0 8.1569e+05 2024-05-08 21:47:14,615 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.146330 Performance: 66.670 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:47:21,225 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 80.607 -26863 8834.7 -35697 -35697 -0.00067623 -0.0007048 -0.00057146 8.1592e+05 2024-05-08 21:47:37,508 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.159574 Performance: 66.672 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:47:43,930 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 79.772 -26794 8743.1 -35538 -35538 -0.00030478 -0.0003905 -0.00030478 8.1616e+05 2024-05-08 21:47:59,445 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.151128 Performance: 66.675 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:48:14,309 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 81.257 -26712 8905.8 -35618 -35618 -0.00049527 -9.5243e-06 -0.00053336 8.1639e+05 2024-05-08 21:48:30,800 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.150442 Performance: 66.671 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:48:37,844 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 79.959 -27015 8763.6 -35779 -35779 -0.00041907 -0.0006667 -0.00068575 8.1655e+05 2024-05-08 21:48:53,093 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.150031 Performance: 66.674 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:49:06,671 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 78.909 -27025 8648.5 -35674 -35674 -0.00045717 -0.00062861 -0.00064766 8.168e+05 2024-05-08 21:49:22,577 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.162951 Performance: 66.671 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:49:30,420 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 79.285 -27150 8689.8 -35840 -35840 -0.00026668 -0.00064766 -0.00060956 8.1698e+05 2024-05-08 21:49:45,780 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.170227 Performance: 66.673 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:49:56,435 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 79.513 -27135 8714.7 -35850 -35850 -0.00053336 -0.00053336 -0.00059051 8.1722e+05 2024-05-08 21:50:12,265 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.159946 Performance: 66.673 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:50:21,864 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 80.185 -27182 8788.3 -35970 -35970 -0.00038097 -0.0003905 -9.5243e-05 8.1739e+05 2024-05-08 21:50:37,898 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.157324 Performance: 66.673 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 21:50:43,694 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 79.877 -26978 8754.6 -35732 -35732 -0.00034288 -0.00045717 -0.00032859 8.1767e+05 2024-05-08 21:50:59,771 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.155621 Performance: 66.676 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:51:07,068 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 79.357 -27040 8697.6 -35738 -35738 -0.00068575 -0.00038097 -0.00082862 8.1786e+05 2024-05-08 21:51:23,405 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.159460 Performance: 66.677 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:51:29,068 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 80.861 -26762 8862.4 -35625 -35625 -0.00059051 -0.00022858 -0.00087624 8.1807e+05 2024-05-08 21:51:45,321 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.163719 Performance: 66.680 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:51:52,618 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 80.136 -26947 8783 -35730 -35730 -0.00055241 -0.00047622 -0.00026668 8.1832e+05 2024-05-08 21:52:08,007 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.164179 Performance: 66.682 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:52:16,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 80.193 -26832 8789.2 -35621 -35621 -0.0003905 -0.00049527 -0.000781 8.1854e+05 2024-05-08 21:52:31,308 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.154993 Performance: 66.684 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:52:37,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 80.398 -26963 8811.7 -35775 -35775 -0.00032383 -0.00053336 -0.00034288 8.1873e+05 2024-05-08 21:52:53,640 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.162758 Performance: 66.686 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:52:59,248 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 80.457 -26794 8818.2 -35612 -35612 0 -0.00040955 -0.00045717 8.1894e+05 2024-05-08 21:53:14,283 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.149365 Performance: 66.690 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 21:53:19,938 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 80.829 -26935 8859 -35794 -35794 -0.00052384 -0.00040002 -9.5243e-05 8.1917e+05 2024-05-08 21:53:35,584 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.154855 Performance: 66.693 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:53:43,597 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 79.376 -26848 8699.7 -35548 -35548 -0.00049527 -0.00037145 -0.00030478 8.1939e+05 2024-05-08 21:53:59,601 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.154791 Performance: 66.694 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:54:08,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 80.189 -27003 8788.8 -35791 -35791 -0.00055717 -0.0007048 -0.00030478 8.1955e+05 2024-05-08 21:54:24,630 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.159351 Performance: 66.695 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:54:31,109 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 80.194 -26767 8789.3 -35556 -35556 -0.00048574 -0.00072385 -0.00068575 8.1976e+05 2024-05-08 21:54:47,229 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.157525 Performance: 66.697 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:54:52,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 79.901 -26804 8757.2 -35562 -35562 -0.0004286 -0.00060956 -0.00054289 8.1996e+05 2024-05-08 21:55:08,445 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.154296 Performance: 66.700 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:55:14,576 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 80.804 -26894 8856.2 -35750 -35750 -0.00050479 -0.00087624 -0.00063813 8.2021e+05 2024-05-08 21:55:30,604 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.166564 Performance: 66.703 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:55:36,428 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 80.99 -26959 8876.6 -35835 -35835 -0.00013334 -5.7146e-05 -0.00063337 8.2038e+05 2024-05-08 21:55:52,031 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.151633 Performance: 66.706 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:55:57,597 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 79.682 -27018 8733.2 -35751 -35751 -0.00060956 -0.00064766 -0.00051431 8.2062e+05 2024-05-08 21:56:13,399 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.161052 Performance: 66.709 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 21:56:18,922 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 80.422 -27013 8814.3 -35827 -35827 -0.00051431 -0.00043812 -0.00038574 8.2084e+05 2024-05-08 21:56:34,147 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.159054 Performance: 66.712 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:56:40,027 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 80.045 -26890 8773 -35663 -35663 0.00015239 -0.0005286 -0.00040955 8.211e+05 2024-05-08 21:56:54,832 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.160088 Performance: 66.716 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:57:01,991 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 79.11 -27081 8670.5 -35751 -35751 -0.00053336 -0.00032383 -0.00024763 8.2129e+05 2024-05-08 21:57:17,137 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.162214 Performance: 66.718 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:57:23,782 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 79.601 -27162 8724.3 -35886 -35886 -0.00026668 -0.00049527 -0.00019049 8.2144e+05 2024-05-08 21:57:39,328 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.163047 Performance: 66.720 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:57:43,364 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 78.797 -27247 8636.3 -35883 -35883 -0.00064766 -0.00020001 -0.00055241 8.2169e+05 2024-05-08 21:58:00,428 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.156097 Performance: 66.724 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:58:09,373 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 80.561 -27034 8829.6 -35864 -35864 -0.00015239 -0.00053336 -0.00040002 8.2193e+05 2024-05-08 21:58:24,740 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.183891 Performance: 66.725 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 21:58:31,052 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 80.576 -26891 8831.3 -35722 -35722 -0.00043812 -0.00049527 -0.00017144 8.2215e+05 2024-05-08 21:58:46,238 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.156900 Performance: 66.728 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 21:58:53,666 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 80.043 -27167 8772.8 -35940 -35940 -0.00047622 -0.00028573 -0.00084767 8.2234e+05 2024-05-08 21:59:09,389 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.162053 Performance: 66.729 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 21:59:15,743 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 79.965 -26925 8764.3 -35689 -35689 -0.00036193 -0.00026668 -0.00022858 8.2256e+05 2024-05-08 21:59:31,282 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.164000 Performance: 66.732 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 21:59:38,230 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 79.5 -27081 8713.3 -35794 -35794 -0.00028573 -0.00061908 -0.00019049 8.2273e+05 2024-05-08 21:59:53,762 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.149887 Performance: 66.734 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 21:59:59,425 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 80.662 -26933 8840.7 -35773 -35773 -0.00022858 -0.00057146 -0.00051431 8.229e+05 2024-05-08 22:00:15,252 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.158801 Performance: 66.737 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 22:00:22,608 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 79.38 -27071 8700.1 -35771 -35771 -0.00026668 -0.00068575 -0.00019049 8.2311e+05 2024-05-08 22:00:38,422 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.157210 Performance: 66.739 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 22:00:44,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 80.411 -27012 8813.2 -35825 -35825 -0.00041907 -0.00067623 -0.00020954 8.2332e+05 2024-05-08 22:00:59,590 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.144180 Performance: 66.742 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 22:01:11,588 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 79.491 -27178 8712.3 -35891 -35891 0.00026668 -0.00055241 -0.00030478 8.2352e+05 2024-05-08 22:01:26,902 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.155446 Performance: 66.741 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 22:01:34,867 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 79.013 -27229 8659.9 -35889 -35889 -0.00029525 -0.0004286 -0.00045717 8.2374e+05 2024-05-08 22:01:50,652 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.158126 Performance: 66.743 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 22:01:56,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 79.909 -26916 8758.1 -35674 -35674 -0.00060956 -0.00061432 -0.00060956 8.2396e+05 2024-05-08 22:02:12,744 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.164007 Performance: 66.745 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:02:20,266 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 79.45 -27148 8707.8 -35856 -35856 -0.00026668 -0.00038097 -0.00068575 8.2416e+05 2024-05-08 22:02:35,492 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.157625 Performance: 66.747 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:02:41,559 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 80.343 -26784 8805.7 -35589 -35589 -0.00032383 -0.00049527 -0.00060956 8.2439e+05 2024-05-08 22:02:57,085 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.165706 Performance: 66.750 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:03:03,389 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 81.236 -26798 8903.6 -35701 -35701 0 -0.00049527 -0.00068575 8.2455e+05 2024-05-08 22:03:17,636 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.154400 Performance: 66.754 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:03:23,931 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 80.254 -26944 8795.9 -35740 -35740 -0.00030478 -0.00045717 -0.000781 8.2476e+05 2024-05-08 22:03:39,977 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.154792 Performance: 66.756 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:03:46,977 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 79.098 -26948 8669.2 -35617 -35617 -0.00032383 -0.00041907 9.5243e-05 8.2499e+05 2024-05-08 22:04:02,263 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.151769 Performance: 66.759 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 22:04:08,458 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 79.525 -27113 8716 -35829 -35829 -0.00048574 -0.00053336 -0.00057146 8.2515e+05 2024-05-08 22:04:23,873 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.136434 Performance: 66.762 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:04:30,055 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 80.845 -26815 8860.7 -35675 -35675 -0.00047622 -0.00068575 -0.00057146 8.2536e+05 2024-05-08 22:04:45,817 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.148693 Performance: 66.764 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:04:52,424 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 79.862 -27009 8753 -35762 -35762 -0.00019049 -0.00054765 -0.00050479 8.2553e+05 2024-05-08 22:05:07,839 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.142894 Performance: 66.767 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:05:12,998 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 80.553 -27087 8828.7 -35916 -35916 -0.00043812 -0.00064766 -0.00062861 8.2575e+05 2024-05-08 22:05:31,107 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.158947 Performance: 66.768 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:05:36,666 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 80.281 -27076 8798.9 -35875 -35875 -0.00033335 1.9049e-05 -0.00041907 8.2596e+05 2024-05-08 22:05:52,182 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.141948 Performance: 66.772 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:05:58,255 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 80.034 -26834 8771.8 -35606 -35606 -0.00055241 -0.00034288 -0.00030478 8.2621e+05 2024-05-08 22:06:14,848 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.139907 Performance: 66.774 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:06:20,881 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 79.467 -26977 8709.7 -35687 -35687 -0.0003905 -0.00034288 -0.00038097 8.2641e+05 2024-05-08 22:06:36,504 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.153609 Performance: 66.777 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 22:06:43,116 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 81.055 -26921 8883.7 -35805 -35805 -0.00047622 -0.00037145 -0.00071433 8.2662e+05 2024-05-08 22:06:59,288 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.151604 Performance: 66.779 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:07:05,079 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 81.609 -26955 8944.4 -35900 -35900 -0.00061908 -0.00034288 -0.00062861 8.2684e+05 2024-05-08 22:07:20,783 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.153759 Performance: 66.782 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:07:27,519 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 80.162 -26992 8785.9 -35777 -35777 -0.00017144 -0.00041907 -0.00020477 8.2707e+05 2024-05-08 22:07:42,790 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.157823 Performance: 66.784 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:07:49,013 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 78.648 -26852 8619.9 -35472 -35472 -0.00026668 -0.00053336 -0.000781 8.2733e+05 2024-05-08 22:08:04,366 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.161070 Performance: 66.787 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:08:11,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 79.346 -27051 8696.4 -35748 -35748 -0.00049527 -0.00030478 -0.00063813 8.275e+05 2024-05-08 22:08:28,900 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.152048 Performance: 66.788 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:08:51,253 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 79.524 -27108 8715.9 -35824 -35824 -0.00022858 -0.00032383 -0.00084767 8.2772e+05 2024-05-08 22:09:06,204 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.148464 Performance: 66.780 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:09:15,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 79.388 -26947 8701.1 -35648 -35648 -0.00045717 -0.00057146 -0.00027144 8.2795e+05 2024-05-08 22:09:30,084 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.152454 Performance: 66.782 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:09:35,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 79.93 -27006 8760.5 -35767 -35767 -0.00050003 -0.00041907 -3.8097e-05 8.2812e+05 2024-05-08 22:09:53,547 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.161843 Performance: 66.783 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:09:59,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 80.381 -26994 8809.9 -35804 -35804 -0.0004286 -0.00045717 -0.00083814 8.2833e+05 2024-05-08 22:10:14,898 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.158608 Performance: 66.786 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:10:23,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 78.782 -27004 8634.6 -35639 -35639 -0.00027621 -0.00051431 -0.00061908 8.2854e+05 2024-05-08 22:10:39,885 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.146683 Performance: 66.787 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:10:52,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 81.221 -26764 8901.9 -35666 -35666 -0.00022858 -0.00022858 -0.00065718 8.2877e+05 2024-05-08 22:11:07,908 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.155272 Performance: 66.785 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:11:14,179 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 80.938 -26890 8871 -35761 -35761 -0.00076195 -0.00019049 -0.00068575 8.2896e+05 2024-05-08 22:11:29,542 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.155535 Performance: 66.788 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:11:36,172 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 80.687 -26853 8843.4 -35696 -35696 -0.00049527 -0.00030478 -0.00010239 8.2914e+05 2024-05-08 22:11:51,016 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.156494 Performance: 66.791 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:11:58,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 79.368 -27028 8698.8 -35726 -35726 -0.0003524 -0.00043812 -0.00020954 8.2937e+05 2024-05-08 22:12:12,877 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.148356 Performance: 66.794 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:12:22,662 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 80.011 -27037 8769.3 -35806 -35806 -0.00022858 -0.00045717 -0.00012382 8.2957e+05 2024-05-08 22:12:37,945 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.151564 Performance: 66.794 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:12:46,978 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 79.173 -27177 8677.4 -35855 -35855 -0.00045717 -0.0007429 -0.00037621 8.2975e+05 2024-05-08 22:13:02,709 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.165423 Performance: 66.795 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 22:13:09,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 78.341 -27060 8586.3 -35646 -35646 -0.00040002 -0.00081909 -0.00038097 8.2999e+05 2024-05-08 22:13:25,621 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.173773 Performance: 66.797 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:13:32,329 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 80.756 -26998 8851 -35849 -35849 -0.00020001 -0.00045717 -0.00019049 8.3021e+05 2024-05-08 22:13:48,367 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.171362 Performance: 66.799 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:13:54,583 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 80.642 -26958 8838.5 -35797 -35797 -0.00038574 -0.00034288 -0.0001381 8.3042e+05 2024-05-08 22:14:10,312 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.170046 Performance: 66.802 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:14:15,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 80.518 -27005 8824.8 -35830 -35830 -0.00030478 -0.00056194 -0.00024763 8.3062e+05 2024-05-08 22:14:32,623 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.171822 Performance: 66.804 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:14:39,145 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 80.395 -26966 8811.3 -35778 -35778 -0.00022858 -0.00065718 -0.00020954 8.3082e+05 2024-05-08 22:14:54,141 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.156090 Performance: 66.807 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:15:00,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 79.193 -27036 8679.6 -35716 -35716 -0.00038097 -7.6195e-05 -0.00048574 8.311e+05 2024-05-08 22:15:16,523 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.160886 Performance: 66.809 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:15:25,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 80.588 -27028 8832.6 -35861 -35861 -0.00036193 -0.00041907 -0.00060956 8.3132e+05 2024-05-08 22:15:39,708 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.141168 Performance: 66.811 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:15:47,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 79.829 -27094 8749.3 -35843 -35843 -0.00055241 -0.00043812 -0.00060956 8.3151e+05 2024-05-08 22:16:03,507 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.141726 Performance: 66.812 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 22:16:09,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 80.037 -27001 8772.1 -35773 -35773 -0.00026668 -0.00059051 -0.00030478 8.3176e+05 2024-05-08 22:16:26,042 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.150479 Performance: 66.815 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:16:35,680 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 79.208 -27169 8681.3 -35850 -35850 -0.00050479 -0.00061908 -0.00072385 8.3194e+05 2024-05-08 22:16:51,566 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.144280 Performance: 66.815 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:16:57,459 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 79.318 -27380 8693.4 -36073 -36073 -0.00060956 -0.00045717 -0.00045717 8.3212e+05 2024-05-08 22:17:13,329 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.155246 Performance: 66.818 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:17:22,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 80.914 -27021 8868.2 -35890 -35890 -0.00029525 -0.00024763 -0.00029525 8.3237e+05 2024-05-08 22:17:38,679 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.169680 Performance: 66.818 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:17:45,420 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 79.768 -27019 8742.7 -35762 -35762 -0.00053336 -0.00060956 -0.00030478 8.3257e+05 2024-05-08 22:18:01,107 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.161437 Performance: 66.820 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:18:09,210 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 80.172 -27011 8787 -35798 -35798 -0.0005286 -0.00053336 -0.00046669 8.3276e+05 2024-05-08 22:18:25,653 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.176982 Performance: 66.821 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:18:33,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 79.213 -27136 8681.8 -35818 -35818 -0.00028573 -0.00038097 -0.00026668 8.33e+05 2024-05-08 22:18:49,626 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.147760 Performance: 66.822 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:18:56,536 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 79.254 -27061 8686.3 -35747 -35747 -0.00045717 -0.00051431 -0.00014287 8.3321e+05 2024-05-08 22:19:11,599 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.144862 Performance: 66.825 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:19:17,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 78.402 -27153 8593 -35746 -35746 -0.00012382 -0.00053336 -0.00080005 8.3344e+05 2024-05-08 22:19:33,571 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.149671 Performance: 66.827 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:19:41,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 80.13 -26800 8782.3 -35582 -35582 -0.00011429 -0.00038097 -0.00072385 8.337e+05 2024-05-08 22:19:56,461 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.153046 Performance: 66.829 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 22:20:02,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 79.388 -27004 8701.1 -35705 -35705 -9.5243e-05 -0.00045717 -0.00024763 8.3396e+05 2024-05-08 22:20:18,249 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.147121 Performance: 66.832 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:20:29,005 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 79.876 -27053 8754.5 -35808 -35808 -0.00048098 -0.00032383 -0.0007429 8.3415e+05 2024-05-08 22:20:45,272 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.151250 Performance: 66.831 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:20:52,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 80.099 -26973 8779 -35752 -35752 -0.00030002 -0.00051431 -0.00071433 8.3433e+05 2024-05-08 22:21:08,551 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.158556 Performance: 66.833 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:21:16,996 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 80.781 -26687 8853.7 -35541 -35541 -0.00036193 -0.00064766 -0.00063813 8.3458e+05 2024-05-08 22:21:32,392 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.150243 Performance: 66.834 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:21:39,250 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 79.876 -26880 8754.5 -35634 -35634 -0.00049527 -0.00048574 -0.00069528 8.3477e+05 2024-05-08 22:21:55,002 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.161274 Performance: 66.837 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:21:59,074 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 80.063 -26966 8775 -35741 -35741 8.5719e-05 -0.00057146 -0.00041907 8.3502e+05 2024-05-08 22:22:16,470 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.154708 Performance: 66.839 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:22:23,073 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 80.561 -26839 8829.6 -35669 -35669 -0.00068575 -0.0003905 -0.00024763 8.3523e+05 2024-05-08 22:22:38,592 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.165592 Performance: 66.842 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:22:47,723 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 79.305 -27036 8691.9 -35728 -35728 -0.00019049 -0.00024763 -0.00038097 8.3544e+05 2024-05-08 22:23:03,376 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.158643 Performance: 66.843 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:23:09,154 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 80.689 -26892 8843.6 -35736 -35736 -0.00038097 -0.0004286 -0.00044764 8.3566e+05 2024-05-08 22:23:24,873 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.155643 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 22:23:31,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 80.989 -26980 8876.5 -35856 -35856 -0.00049527 -0.00036193 -0.00060956 8.3585e+05 2024-05-08 22:23:47,088 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.163503 Performance: 66.848 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:23:53,036 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 78.806 -27131 8637.3 -35768 -35768 -0.00036193 -0.00062861 -0.00034288 8.3607e+05 2024-05-08 22:24:09,000 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.169113 Performance: 66.850 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:24:13,326 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 80.148 -26898 8784.3 -35682 -35682 -0.0002143 -0.000781 -0.00060003 8.3633e+05 2024-05-08 22:24:29,821 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.159368 Performance: 66.854 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:24:36,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 80.295 -26962 8800.4 -35763 -35763 -0.00055241 -0.00068575 -0.00049527 8.3653e+05 2024-05-08 22:24:52,011 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.155154 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:25:00,133 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 81.101 -26813 8888.8 -35701 -35701 -0.00037145 -0.00045717 -0.00064766 8.3672e+05 2024-05-08 22:25:15,312 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.162524 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:25:20,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 79.705 -26876 8735.8 -35611 -35611 -0.00041907 -0.00060956 9.5243e-05 8.3698e+05 2024-05-08 22:25:36,065 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.157835 Performance: 66.861 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:25:42,072 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 81.14 -26873 8893.1 -35766 -35766 -0.00044764 -0.00019049 -0.00068575 8.3715e+05 2024-05-08 22:25:57,036 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.147445 Performance: 66.864 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 22:26:04,810 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 81.25 -26869 8905.1 -35774 -35774 -0.00041907 -0.00022858 -0.00057146 8.3736e+05 2024-05-08 22:26:19,825 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.158566 Performance: 66.866 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:26:27,084 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 80.386 -27061 8810.5 -35871 -35871 -0.00038097 -0.00041907 -0.00036193 8.3758e+05 2024-05-08 22:26:41,403 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.160282 Performance: 66.869 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:26:47,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 80.434 -27116 8815.7 -35932 -35932 -0.00020954 -0.00041907 -0.00048574 8.3777e+05 2024-05-08 22:27:02,915 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.146457 Performance: 66.872 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:27:11,031 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 79.917 -26881 8759.1 -35640 -35640 -0.0003143 -0.00041907 -0.00072385 8.3805e+05 2024-05-08 22:27:25,745 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.190070 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:27:36,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 79.507 -27058 8714 -35772 -35772 -0.00038097 -0.00045717 -0.00030954 8.3823e+05 2024-05-08 22:27:51,316 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.152998 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:27:57,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 80.583 -26967 8832 -35799 -35799 -0.00030478 -0.00038097 -0.00019049 8.3844e+05 2024-05-08 22:28:12,488 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.157232 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:28:18,710 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 81.147 -26971 8893.8 -35865 -35865 -0.00041907 -0.00028097 -0.00059051 8.3866e+05 2024-05-08 22:28:33,586 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.134934 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 22:28:37,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 78.064 -27317 8555.9 -35873 -35873 -0.00060956 -0.00060956 -0.00038097 8.3887e+05 2024-05-08 22:28:54,408 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.147986 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:29:02,198 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 81.246 -27065 8904.6 -35969 -35969 -0.00033335 -0.00060956 -0.00051431 8.3909e+05 2024-05-08 22:29:16,831 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.140439 Performance: 66.886 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:29:26,229 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 79.696 -26924 8734.8 -35658 -35658 -0.00038097 -0.00053336 -0.00034288 8.3936e+05 2024-05-08 22:29:41,629 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.162370 Performance: 66.887 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:29:48,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 79.784 -27108 8744.5 -35852 -35852 -0.0007048 -0.00041907 -0.0004286 8.3957e+05 2024-05-08 22:30:04,338 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.154960 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:30:08,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 81.127 -26785 8891.6 -35676 -35676 -0.00047622 -0.00040002 -0.00055241 8.3981e+05 2024-05-08 22:30:26,312 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.156199 Performance: 66.891 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:30:35,905 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 78.976 -27118 8655.9 -35774 -35774 -0.00046669 -0.00049527 -0.00059051 8.4001e+05 2024-05-08 22:30:51,430 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.149941 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:30:57,940 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 79.853 -26949 8752 -35701 -35701 -0.00043812 -0.00021906 -0.0004286 8.4019e+05 2024-05-08 22:31:13,023 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.148635 Performance: 66.895 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:31:19,986 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 80.237 -27129 8794.1 -35924 -35924 -0.00043812 -0.00030478 -0.00011429 8.4038e+05 2024-05-08 22:31:35,798 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.158586 Performance: 66.897 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:31:42,492 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 80.422 -26892 8814.4 -35707 -35707 -0.00055241 -0.00025716 -0.00062861 8.4066e+05 2024-05-08 22:31:57,477 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.151413 Performance: 66.899 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 22:32:03,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 79.373 -27175 8699.4 -35875 -35875 -0.00015239 -0.00076195 -0.00041907 8.4082e+05 2024-05-08 22:32:19,248 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.148858 Performance: 66.902 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:32:26,461 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 80.093 -26967 8778.3 -35745 -35745 -0.00030478 -0.00038097 -0.00020954 8.411e+05 2024-05-08 22:32:41,601 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.137199 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:32:48,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 80.387 -27000 8810.5 -35811 -35811 -0.00041907 -0.00055241 -0.000781 8.4127e+05 2024-05-08 22:33:03,983 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.147389 Performance: 66.907 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:33:12,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 80.544 -26871 8827.7 -35699 -35699 -0.0004286 -0.00055241 -0.00068575 8.4153e+05 2024-05-08 22:33:27,589 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.149579 Performance: 66.908 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:33:35,640 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 81.155 -26687 8894.7 -35582 -35582 -0.00034288 -0.00043336 -0.00026668 8.4177e+05 2024-05-08 22:33:50,804 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.149777 Performance: 66.910 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:34:00,954 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 80.067 -26934 8775.5 -35709 -35709 -0.0006667 -0.00011429 -9.5243e-05 8.4201e+05 2024-05-08 22:34:16,696 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.148987 Performance: 66.910 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:34:23,460 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 80.025 -26940 8770.9 -35710 -35710 -0.00047622 -0.00060956 -0.00053336 8.4221e+05 2024-05-08 22:34:38,574 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.136573 Performance: 66.912 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:34:47,711 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 79.614 -26956 8725.8 -35682 -35682 -0.00057146 -0.00032383 -0.00051431 8.4243e+05 2024-05-08 22:35:03,078 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.143593 Performance: 66.913 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:35:09,595 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 79.993 -26713 8767.4 -35480 -35480 -0.00083814 -0.00053336 -0.00064766 8.4266e+05 2024-05-08 22:35:24,742 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.144138 Performance: 66.916 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 22:35:30,915 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 80.609 -26852 8834.8 -35687 -35687 -0.00053336 -0.00040002 -0.00049527 8.4283e+05 2024-05-08 22:35:46,746 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.143494 Performance: 66.918 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:35:53,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 80.447 -26824 8817.1 -35642 -35642 -6.667e-05 -0.00054289 -0.00068575 8.4307e+05 2024-05-08 22:36:08,529 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.139999 Performance: 66.921 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:36:13,863 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 79.306 -26860 8692 -35552 -35552 -0.00068575 -0.00040002 -0.00030478 8.4327e+05 2024-05-08 22:36:29,488 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.143135 Performance: 66.924 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:36:35,468 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 81.264 -26533 8906.6 -35440 -35440 -0.00036193 -0.00053336 -0.00057146 8.4351e+05 2024-05-08 22:36:51,408 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.154882 Performance: 66.927 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:36:56,723 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 80.18 -26887 8787.8 -35675 -35675 -0.00038097 -0.00033335 -0.00068575 8.437e+05 2024-05-08 22:37:12,195 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.157532 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:37:20,131 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 80.145 -26927 8783.9 -35710 -35710 -0.00026668 -0.00041907 -0.00053336 8.4391e+05 2024-05-08 22:37:36,032 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.157519 Performance: 66.931 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 22:37:41,399 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 79.549 -27035 8718.7 -35754 -35754 -0.00062861 -0.00065718 -0.00022858 8.4415e+05 2024-05-08 22:37:57,632 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.158244 Performance: 66.934 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:38:03,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 82.299 -26763 9020.1 -35783 -35783 -0.00026668 -0.00049527 -0.00011429 8.4434e+05 2024-05-08 22:38:21,071 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.164820 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:38:27,041 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 80.047 -26978 8773.3 -35752 -35752 -0.00030478 -0.00055241 -0.00080005 8.4455e+05 2024-05-08 22:38:42,994 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.170024 Performance: 66.938 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:38:49,950 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 79.932 -27127 8760.7 -35887 -35887 -0.00053336 -0.00013334 0 8.4472e+05 2024-05-08 22:39:05,970 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.160823 Performance: 66.940 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:39:13,389 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 79.237 -27128 8684.5 -35813 -35813 -0.00053336 -0.00015239 -0.00045717 8.4494e+05 2024-05-08 22:39:28,910 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.160729 Performance: 66.942 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:39:37,586 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 79.565 -26975 8720.4 -35695 -35695 -7.6195e-05 -0.00034288 -0.00064766 8.4516e+05 2024-05-08 22:39:54,324 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.162437 Performance: 66.942 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:40:01,280 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 80.11 -27023 8780.2 -35803 -35803 -0.00034288 -0.00043812 -0.00047622 8.4534e+05 2024-05-08 22:40:16,826 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.158037 Performance: 66.944 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 22:40:24,615 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 80.011 -26979 8769.3 -35748 -35748 -0.00045717 -0.00028573 -0.00033335 8.4558e+05 2024-05-08 22:40:40,320 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.164030 Performance: 66.946 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 22:40:46,197 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 80.803 -26867 8856.2 -35724 -35724 -0.00048574 -0.00032383 -0.00045717 8.4578e+05 2024-05-08 22:41:04,968 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.160588 Performance: 66.947 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 22:41:13,222 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 79.437 -27092 8706.4 -35799 -35799 -0.00038097 -0.00047622 -0.00067623 8.4601e+05 2024-05-08 22:41:28,825 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.150466 Performance: 66.948 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 22:41:34,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 80.312 -26992 8802.3 -35794 -35794 -0.00030478 -0.00026668 -0.00030478 8.4624e+05 2024-05-08 22:41:50,618 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.156118 Performance: 66.951 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 22:41:56,541 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 79.628 -26834 8727.3 -35561 -35561 -0.00049527 -0.00024763 -0.00015239 8.4648e+05 2024-05-08 22:42:11,774 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.160078 Performance: 66.954 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:42:17,664 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 81.073 -26659 8885.7 -35545 -35545 -0.00072385 -0.00045717 -0.00069528 8.4671e+05 2024-05-08 22:42:32,532 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.159964 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:42:38,817 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 79.639 -27087 8728.5 -35816 -35816 -0.00051431 -0.00053336 -0.00019049 8.4688e+05 2024-05-08 22:42:53,609 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.153040 Performance: 66.960 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:43:05,770 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 79.779 -27030 8743.9 -35774 -35774 -0.00022858 -0.00034288 -0.00036193 8.4711e+05 2024-05-08 22:43:23,619 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.153164 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:43:29,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 79.22 -27047 8682.7 -35729 -35729 -0.00041907 -0.00053336 -0.00058575 8.4732e+05 2024-05-08 22:43:45,338 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.166490 Performance: 66.960 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:43:51,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 80.206 -27021 8790.7 -35811 -35811 -0.00053336 -0.00036193 -0.00027621 8.4752e+05 2024-05-08 22:44:07,905 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.162583 Performance: 66.962 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:44:19,499 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 81.407 -26706 8922.3 -35628 -35628 -0.00043812 -0.00064766 -0.00060956 8.4775e+05 2024-05-08 22:44:34,937 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.155902 Performance: 66.961 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:44:40,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 79.626 -27150 8727.1 -35877 -35877 -0.00049527 -0.00028573 -0.00020954 8.4794e+05 2024-05-08 22:44:56,737 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.148374 Performance: 66.964 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:45:02,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 79.408 -27034 8703.3 -35737 -35737 -0.00019049 -0.00045241 -0.00057146 8.4815e+05 2024-05-08 22:45:18,707 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.158335 Performance: 66.966 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 22:45:24,586 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 80.739 -26936 8849 -35785 -35785 -0.0007048 -0.00045717 -0.00044764 8.4835e+05 2024-05-08 22:45:40,947 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.162073 Performance: 66.969 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:45:47,366 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 80.348 -26994 8806.2 -35800 -35800 -0.00040002 -0.00034288 -0.00038097 8.4859e+05 2024-05-08 22:46:03,210 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.154841 Performance: 66.971 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:46:07,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 78.892 -26902 8646.7 -35548 -35548 -0.00051431 -0.00055241 -2.8573e-05 8.488e+05 2024-05-08 22:46:24,607 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.152157 Performance: 66.974 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:46:31,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 80.078 -27124 8776.7 -35900 -35900 -0.00056194 -0.00038097 -0.00057146 8.4897e+05 2024-05-08 22:46:46,541 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.160684 Performance: 66.977 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:46:53,145 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 79.99 -26866 8767 -35633 -35633 -0.00041907 -0.00051431 -0.00060956 8.4927e+05 2024-05-08 22:47:08,781 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.150474 Performance: 66.979 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:47:15,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 79.807 -27058 8746.9 -35805 -35805 -0.00038097 -0.00038097 -0.00053336 8.4943e+05 2024-05-08 22:47:31,157 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.164439 Performance: 66.981 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:47:39,875 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 80.216 -27055 8791.8 -35847 -35847 -0.00039526 -0.00041907 -0.00057146 8.4967e+05 2024-05-08 22:47:55,203 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.163949 Performance: 66.982 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:48:02,352 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 80.929 -26759 8870 -35629 -35629 -0.00033811 -0.00032383 -0.00068575 8.499e+05 2024-05-08 22:48:17,351 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.152957 Performance: 66.985 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 22:48:25,679 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 79.189 -26962 8679.2 -35641 -35641 -0.00053336 -0.00015239 -0.00036193 8.5008e+05 2024-05-08 22:48:40,349 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.152796 Performance: 66.986 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:48:45,972 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 79.071 -26936 8666.2 -35602 -35602 -0.00034288 -0.000781 -0.00057622 8.5032e+05 2024-05-08 22:49:01,844 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.150278 Performance: 66.989 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:49:09,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 79.319 -27003 8693.4 -35696 -35696 -0.00064766 -0.00043336 -0.00056194 8.5055e+05 2024-05-08 22:49:25,227 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.151019 Performance: 66.991 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:49:31,595 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 79.67 -27020 8731.9 -35752 -35752 -0.00013334 -0.00018096 -0.00058099 8.5072e+05 2024-05-08 22:49:47,022 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.155499 Performance: 66.993 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:49:53,973 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 78.937 -27009 8651.6 -35660 -35660 -0.00045717 -0.00041907 -0.00057146 8.5098e+05 2024-05-08 22:50:08,901 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.154946 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:50:17,771 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 80.214 -26941 8791.6 -35732 -35732 -0.00028097 -0.00047622 -0.00049527 8.5119e+05 2024-05-08 22:50:32,784 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.159370 Performance: 66.997 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:50:39,162 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 79.985 -26870 8766.5 -35636 -35636 -0.00041907 -0.00072385 -0.0007048 8.5144e+05 2024-05-08 22:50:56,809 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.153725 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:51:02,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 79.995 -27115 8767.6 -35883 -35883 -0.00036193 -0.00043812 -0.00060956 8.5163e+05 2024-05-08 22:51:18,131 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.148758 Performance: 67.001 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:51:25,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 80.538 -26824 8827.1 -35651 -35651 -0.00034288 -0.00049527 -0.00047622 8.5189e+05 2024-05-08 22:51:41,231 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.151482 Performance: 67.003 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 22:51:47,634 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 79.72 -26876 8737.4 -35613 -35613 -0.00026668 -0.00051431 -0.00043812 8.5212e+05 2024-05-08 22:52:03,075 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.143132 Performance: 67.006 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:52:10,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 80.757 -26715 8851.1 -35566 -35566 -0.00050479 -0.00060956 -0.00019049 8.5234e+05 2024-05-08 22:52:26,245 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.145978 Performance: 67.007 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:52:32,178 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 79.718 -27160 8737.2 -35897 -35897 -0.00028573 -0.00028573 -0.00012382 8.5248e+05 2024-05-08 22:52:48,049 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.144592 Performance: 67.010 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:52:53,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 79.323 -26920 8693.9 -35614 -35614 -0.00041907 -0.00021906 -0.00060956 8.5276e+05 2024-05-08 22:53:09,458 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.152649 Performance: 67.013 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:53:14,555 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 77.617 -27253 8506.9 -35760 -35760 -0.00077147 -0.00020954 -0.0003905 8.5295e+05 2024-05-08 22:53:30,230 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.154854 Performance: 67.016 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:53:39,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 78.204 -27220 8571.3 -35791 -35791 -0.00036193 -0.00028573 -0.00019049 8.5317e+05 2024-05-08 22:53:54,110 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.147552 Performance: 67.017 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:54:02,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 80.667 -26748 8841.2 -35589 -35589 -0.00062861 -0.00030478 -0.00091434 8.5341e+05 2024-05-08 22:54:17,726 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.161975 Performance: 67.019 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 22:54:23,150 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 79.892 -27036 8756.3 -35792 -35792 0.00016191 -0.00030478 -0.00047622 8.5359e+05 2024-05-08 22:54:38,414 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.151658 Performance: 67.022 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:54:45,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 79.944 -26955 8762 -35717 -35717 -0.00041907 -0.00053336 -0.00053336 8.5382e+05 2024-05-08 22:55:00,619 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.162283 Performance: 67.024 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:55:08,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 80.953 -26977 8872.6 -35849 -35849 -0.00022858 -7.6195e-05 -0.00053336 8.5404e+05 2024-05-08 22:55:23,672 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.168263 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:55:27,672 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 79.944 -27032 8762 -35794 -35794 -0.00049527 -0.0004905 -0.00033335 8.5429e+05 2024-05-08 22:55:44,244 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.156590 Performance: 67.029 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:55:53,000 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 80.278 -27148 8798.5 -35947 -35947 -0.00050955 -0.00041907 -0.00058099 8.5447e+05 2024-05-08 22:56:08,510 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.168473 Performance: 67.030 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:56:20,090 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 80 -26991 8768.1 -35759 -35759 -0.00064766 -0.00049527 -0.00071433 8.5477e+05 2024-05-08 22:56:35,992 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.169601 Performance: 67.029 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:56:42,578 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 79.361 -27033 8698 -35731 -35731 -0.00010477 -0.00053336 -0.00087624 8.5499e+05 2024-05-08 22:56:57,930 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.176254 Performance: 67.032 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:57:03,993 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 79.966 -27081 8764.4 -35846 -35846 -0.00022858 -0.00072385 -0.00069528 8.5519e+05 2024-05-08 22:57:18,949 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.166367 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:57:31,030 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 80.436 -27098 8815.9 -35914 -35914 -0.00045717 -0.00034288 -0.00030478 8.5538e+05 2024-05-08 22:57:45,758 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.187530 Performance: 67.034 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:57:59,067 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 80.301 -26931 8801.1 -35732 -35732 -0.00026668 -0.0003905 -0.00016191 8.5562e+05 2024-05-08 22:58:14,166 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.161602 Performance: 67.033 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:58:21,187 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 79.996 -26939 8767.7 -35707 -35707 0.00026668 -0.00068575 -0.00066194 8.5584e+05 2024-05-08 22:58:36,683 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.159421 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:58:43,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 80.889 -26897 8865.6 -35762 -35762 -0.00060003 -0.00064766 -0.00072385 8.5605e+05 2024-05-08 22:58:58,530 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.156807 Performance: 67.037 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 22:59:05,031 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 79.944 -27086 8762 -35848 -35848 -3.8097e-05 -0.00028573 -0.00040478 8.5628e+05 2024-05-08 22:59:20,065 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.160072 Performance: 67.040 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 22:59:30,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 80.471 -26793 8819.7 -35613 -35613 -1.9049e-05 -9.5243e-05 -0.00053336 8.565e+05 2024-05-08 22:59:46,050 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.155533 Performance: 67.040 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 22:59:53,774 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 80.504 -26845 8823.3 -35668 -35668 -0.00050479 -0.00040002 -0.00041907 8.5672e+05 2024-05-08 23:00:09,175 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.150020 Performance: 67.042 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:00:15,768 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 80.63 -26895 8837.1 -35732 -35732 -0.00038097 -0.0006667 -0.00047622 8.569e+05 2024-05-08 23:00:31,020 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.153509 Performance: 67.044 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:00:37,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 78.77 -27074 8633.3 -35707 -35707 -0.00047146 -0.00045717 -0.00022858 8.571e+05 2024-05-08 23:00:52,891 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.151283 Performance: 67.047 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:01:02,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 81.071 -26622 8885.5 -35507 -35507 -0.00020954 -0.00019049 -0.00034288 8.5737e+05 2024-05-08 23:01:17,517 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.160614 Performance: 67.047 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:01:23,994 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 81.183 -26822 8897.8 -35720 -35720 -0.0003143 -0.00053336 -0.00024763 8.5753e+05 2024-05-08 23:01:40,121 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.155072 Performance: 67.049 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:01:46,211 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 78.809 -27074 8637.5 -35712 -35712 -0.00022858 -0.00060956 -9.5243e-05 8.5774e+05 2024-05-08 23:02:03,160 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.161207 Performance: 67.051 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:02:09,173 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 80.222 -26792 8792.5 -35585 -35585 -0.00043812 -0.00045717 -3.8097e-05 8.5799e+05 2024-05-08 23:02:24,645 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.165618 Performance: 67.054 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:02:32,530 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 79.391 -26982 8701.3 -35683 -35683 -0.00053336 -0.00034288 -0.00079052 8.5816e+05 2024-05-08 23:02:47,615 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.160892 Performance: 67.056 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:03:03,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 80.722 -26900 8847.2 -35747 -35747 -0.00055241 -0.00026668 -1.9049e-05 8.584e+05 2024-05-08 23:03:19,614 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.158719 Performance: 67.052 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:03:36,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 80.139 -26959 8783.3 -35742 -35742 -0.00039526 -0.00038097 -0.00047622 8.586e+05 2024-05-08 23:03:50,789 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.154143 Performance: 67.048 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:03:55,812 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 79.04 -27204 8662.9 -35867 -35867 -0.00049527 -0.00028573 -0.00022858 8.5877e+05 2024-05-08 23:04:13,498 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.163280 Performance: 67.050 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:04:20,140 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 80.2 -26796 8790 -35586 -35586 -1.9049e-05 -0.00060956 -0.00028573 8.5898e+05 2024-05-08 23:04:35,522 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.161193 Performance: 67.053 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:04:41,456 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 80.114 -26898 8780.6 -35679 -35679 -0.00034288 -0.00011429 -0.00043812 8.5917e+05 2024-05-08 23:04:58,345 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.151339 Performance: 67.055 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 23:05:06,908 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 79.925 -26931 8759.9 -35691 -35691 -0.00045717 -0.00024763 -0.00040955 8.5941e+05 2024-05-08 23:05:22,700 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.166749 Performance: 67.055 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:05:32,177 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 77.883 -27404 8536.1 -35940 -35940 -0.00049527 -0.00061908 -0.00045717 8.596e+05 2024-05-08 23:05:47,718 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.166028 Performance: 67.056 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:05:54,436 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 81.125 -26800 8891.4 -35692 -35692 -0.00017144 -0.00045717 -0.00026668 8.5982e+05 2024-05-08 23:06:08,899 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.141144 Performance: 67.059 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:06:19,035 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 80.102 -27030 8779.3 -35809 -35809 -0.00026668 -0.00023811 -0.00027621 8.6001e+05 2024-05-08 23:06:34,599 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.161735 Performance: 67.059 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:06:41,677 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 79.985 -26932 8766.5 -35699 -35699 -0.00043812 -0.00027621 -0.00045717 8.6024e+05 2024-05-08 23:06:56,544 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.149078 Performance: 67.061 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:07:03,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 79.799 -27049 8746.1 -35795 -35795 -0.00053336 -0.0006667 -0.00034288 8.6046e+05 2024-05-08 23:07:19,329 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.151349 Performance: 67.063 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:07:25,593 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 79.814 -26883 8747.7 -35630 -35630 -0.00030478 -0.00041907 -7.6195e-05 8.6068e+05 2024-05-08 23:07:41,443 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.152375 Performance: 67.066 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:07:48,682 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 80.262 -26913 8796.8 -35709 -35709 -0.00043812 -0.00059051 -0.00016191 8.6089e+05 2024-05-08 23:08:03,597 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.159041 Performance: 67.068 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:08:10,037 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 79.715 -26932 8736.9 -35669 -35669 -0.00028573 -0.00038097 -0.00053336 8.6113e+05 2024-05-08 23:08:26,714 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.152366 Performance: 67.070 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:08:36,834 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 79.474 -27134 8710.5 -35844 -35844 -0.00030478 1.9049e-05 -0.00024763 8.613e+05 2024-05-08 23:08:51,872 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.157514 Performance: 67.070 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 23:08:58,681 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 80.641 -26729 8838.3 -35568 -35568 -0.00015239 -0.00060956 -0.00043336 8.6157e+05 2024-05-08 23:09:14,176 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.157002 Performance: 67.072 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:09:21,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 80.21 -27039 8791.1 -35830 -35830 -0.00055241 -0.00049527 -0.0007048 8.6172e+05 2024-05-08 23:09:37,665 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.162136 Performance: 67.074 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:09:45,931 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 79.585 -27071 8722.6 -35794 -35794 -0.00040002 -0.00038097 -0.00022858 8.619e+05 2024-05-08 23:10:01,268 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.157540 Performance: 67.075 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:10:07,629 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 80.332 -26911 8804.4 -35715 -35715 -0.00032383 -0.00051431 -0.0003524 8.6213e+05 2024-05-08 23:10:23,946 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.151996 Performance: 67.077 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:10:29,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 79.93 -27066 8760.4 -35826 -35826 -0.00045241 -0.00053336 -0.00085719 8.6232e+05 2024-05-08 23:10:48,072 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.157716 Performance: 67.078 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:10:55,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 79.698 -26891 8735 -35626 -35626 -0.00028573 -0.00043812 -0.00072385 8.6257e+05 2024-05-08 23:11:11,102 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.164469 Performance: 67.080 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:11:17,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 80.931 -26863 8870.2 -35734 -35734 -0.00041907 -0.00034288 -0.00068575 8.6275e+05 2024-05-08 23:11:32,850 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.156055 Performance: 67.083 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:11:42,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 79.398 -26905 8702.1 -35607 -35607 -0.00051431 -0.00041907 -0.00041907 8.6301e+05 2024-05-08 23:12:00,247 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.157576 Performance: 67.082 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:12:06,349 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 80.466 -26929 8819.2 -35748 -35748 -0.00022858 -0.00062861 -0.00062861 8.6319e+05 2024-05-08 23:12:22,316 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.165134 Performance: 67.084 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:12:28,118 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 79.94 -26968 8761.5 -35729 -35729 -0.00049527 -0.00014287 -0.0005286 8.6342e+05 2024-05-08 23:12:45,848 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.164742 Performance: 67.085 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:12:56,104 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 80.953 -26771 8872.5 -35643 -35643 -0.00053336 -0.00041907 -0.00043812 8.6363e+05 2024-05-08 23:13:11,835 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.155683 Performance: 67.085 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:13:19,211 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 79.968 -26860 8764.6 -35625 -35625 -0.00032383 -0.0007429 -0.00022858 8.6385e+05 2024-05-08 23:13:36,145 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.145718 Performance: 67.086 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:13:44,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 80.725 -27005 8847.6 -35853 -35853 -0.00045717 -0.00045717 -0.00045717 8.6402e+05 2024-05-08 23:14:00,081 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.159349 Performance: 67.087 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:14:07,243 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 80.09 -26887 8778 -35665 -35665 -0.00036193 -0.00028573 -0.00041907 8.6425e+05 2024-05-08 23:14:24,590 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.154256 Performance: 67.088 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:14:33,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 79.225 -27097 8683.1 -35781 -35781 3.8097e-05 -0.00024763 -0.00050479 8.6446e+05 2024-05-08 23:14:49,214 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.147761 Performance: 67.089 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 23:14:56,223 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 79.85 -26911 8751.6 -35663 -35663 -0.00019049 -0.00040002 -0.00060956 8.6471e+05 2024-05-08 23:15:12,086 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.160970 Performance: 67.091 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:15:16,038 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 79.837 -26978 8750.3 -35728 -35728 -0.00038097 -0.00076195 -0.00054289 8.6492e+05 2024-05-08 23:15:32,755 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.154530 Performance: 67.094 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:15:39,454 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 80.285 -26960 8799.3 -35759 -35759 -0.00045717 -0.0003143 -0.00053336 8.6513e+05 2024-05-08 23:15:54,959 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.151757 Performance: 67.096 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:16:00,175 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 80.292 -26935 8800.1 -35735 -35735 -0.00030478 -0.00032383 -0.00032383 8.6535e+05 2024-05-08 23:16:16,045 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.156192 Performance: 67.099 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:16:22,616 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 80.219 -26751 8792.1 -35543 -35543 -0.00053336 -0.00059051 -0.00030478 8.6557e+05 2024-05-08 23:16:38,435 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.150774 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:16:45,089 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 80.938 -26662 8870.9 -35533 -35533 -0.00040955 -0.00024287 -0.00045717 8.6579e+05 2024-05-08 23:17:00,787 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.153974 Performance: 67.104 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:17:06,777 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 78.764 -26966 8632.6 -35599 -35599 -0.00038097 -0.00027621 -0.00026668 8.66e+05 2024-05-08 23:17:23,244 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.167330 Performance: 67.106 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 23:17:30,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 81.138 -26615 8892.9 -35508 -35508 -0.00045717 -9.5243e-05 -0.00032383 8.6621e+05 2024-05-08 23:17:45,532 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.147938 Performance: 67.108 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:17:56,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 79.932 -27059 8760.7 -35819 -35819 -0.000781 -0.00053336 -0.00085719 8.6638e+05 2024-05-08 23:18:12,996 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.150507 Performance: 67.107 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:18:19,864 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 81.043 -26811 8882.4 -35694 -35694 -0.00022858 -0.00053336 -9.5243e-05 8.6659e+05 2024-05-08 23:18:35,298 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.149951 Performance: 67.109 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:18:41,835 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 79.869 -26748 8753.7 -35502 -35502 -0.00027621 -0.00038097 -0.00058099 8.6682e+05 2024-05-08 23:18:57,279 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.146262 Performance: 67.112 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:19:02,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 80.192 -26821 8789.2 -35610 -35610 -0.00040002 -0.00074528 -0.0002524 8.6702e+05 2024-05-08 23:19:18,582 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.149810 Performance: 67.114 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:19:25,223 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 80.461 -26856 8818.6 -35674 -35674 -0.00052384 -0.0003905 -0.00076195 8.6722e+05 2024-05-08 23:19:41,138 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.154057 Performance: 67.116 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:19:47,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 79.325 -26992 8694.1 -35686 -35686 -0.00050479 -0.0007429 -0.00038097 8.6746e+05 2024-05-08 23:20:02,782 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.143110 Performance: 67.119 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:20:09,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 79.863 -26857 8753.1 -35610 -35610 -0.00024763 -0.00049527 -0.00070004 8.6769e+05 2024-05-08 23:20:25,501 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.150087 Performance: 67.121 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:20:32,681 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 79.888 -26810 8755.9 -35566 -35566 -0.00046669 -0.00053336 -5.7146e-05 8.6789e+05 2024-05-08 23:20:48,410 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.145459 Performance: 67.123 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 23:20:54,961 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 80.44 -26862 8816.3 -35678 -35678 -0.00064766 -0.00047622 -3.8097e-05 8.6811e+05 2024-05-08 23:21:11,244 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.162853 Performance: 67.125 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:21:16,588 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 79.98 -27057 8766 -35823 -35823 -0.00038097 -0.00020954 -9.5243e-06 8.683e+05 2024-05-08 23:21:34,145 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.163320 Performance: 67.127 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:21:41,859 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 78.947 -27248 8652.7 -35901 -35901 -0.00047622 -0.00025716 -0.00077147 8.6849e+05 2024-05-08 23:21:57,975 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.156962 Performance: 67.128 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:22:06,882 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 79.346 -27170 8696.4 -35866 -35866 -0.00016191 -0.00049527 -0.0007048 8.6871e+05 2024-05-08 23:22:22,770 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.151757 Performance: 67.128 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:22:28,042 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 79.087 -27134 8668 -35802 -35802 -0.0003143 -4.7622e-05 -0.00057146 8.6892e+05 2024-05-08 23:22:45,701 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.194447 Performance: 67.130 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:22:55,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 79.48 -27076 8711.1 -35787 -35787 -0.00041907 -0.00040002 -0.00053336 8.6911e+05 2024-05-08 23:23:10,887 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.158794 Performance: 67.130 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:23:19,333 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 81.58 -26715 8941.3 -35656 -35656 -0.00051431 -0.00052384 -0.00058099 8.6934e+05 2024-05-08 23:23:35,266 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.153549 Performance: 67.131 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 23:23:41,129 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 79.511 -27108 8714.6 -35823 -35823 -0.00045717 -0.0006667 -0.00057146 8.6951e+05 2024-05-08 23:23:56,582 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.152733 Performance: 67.134 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 23:24:04,217 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 81.208 -26811 8900.5 -35712 -35712 -4.286e-05 -0.00063813 -0.00026668 8.698e+05 2024-05-08 23:24:19,847 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.147236 Performance: 67.136 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 23:24:25,170 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 79.88 -27067 8754.9 -35822 -35822 -0.00019049 -0.00041907 -0.00043812 8.6999e+05 2024-05-08 23:24:42,265 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.151077 Performance: 67.138 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 23:24:48,910 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 80.101 -27002 8779.2 -35781 -35781 -0.00055241 -0.00038097 -0.0006667 8.7023e+05 2024-05-08 23:25:04,633 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.160453 Performance: 67.140 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 23:25:11,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 79.785 -26993 8744.5 -35737 -35737 -0.0003143 -0.00024763 -0.00034288 8.7045e+05 2024-05-08 23:25:27,593 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.155781 Performance: 67.142 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:25:35,609 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 80.008 -27009 8769 -35778 -35778 -0.00028573 -0.00010477 -0.00041907 8.7068e+05 2024-05-08 23:25:54,597 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.164330 Performance: 67.141 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 23:26:02,150 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 80.057 -27148 8774.4 -35923 -35923 0.00028573 -0.00054289 -0.00022858 8.7084e+05 2024-05-08 23:26:17,753 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.168124 Performance: 67.143 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:26:23,417 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 78.562 -27177 8610.5 -35787 -35787 -0.00044288 -0.00057146 -0.00054289 8.711e+05 2024-05-08 23:26:38,774 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.160083 Performance: 67.146 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:26:45,444 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 80.046 -26748 8773.1 -35521 -35521 -0.00040478 -0.00034288 -7.1433e-05 8.7133e+05 2024-05-08 23:27:00,789 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.166402 Performance: 67.148 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:27:07,715 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 79.923 -27182 8759.7 -35942 -35942 -0.00052384 -0.00053336 -0.00026668 8.7152e+05 2024-05-08 23:27:22,881 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.140159 Performance: 67.150 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:27:28,761 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 79.769 -27025 8742.8 -35768 -35768 -0.0003905 -0.00064766 -0.00055241 8.7174e+05 2024-05-08 23:27:45,111 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.149261 Performance: 67.153 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:27:50,943 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 80.559 -26840 8829.4 -35669 -35669 -0.00059051 -0.00041907 -0.00040955 8.7196e+05 2024-05-08 23:28:06,607 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.154661 Performance: 67.155 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:28:12,480 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 79.538 -27040 8717.5 -35758 -35758 -0.00060956 -0.00072385 -0.00055241 8.7215e+05 2024-05-08 23:28:27,443 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.143512 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:28:36,864 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 79.655 -27007 8730.3 -35738 -35738 -0.00057146 -0.00051431 -0.00064766 8.7236e+05 2024-05-08 23:28:53,215 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.147714 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 23:29:01,399 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 80.487 -26886 8821.5 -35708 -35708 -0.00026668 -0.00032383 -0.00045717 8.7262e+05 2024-05-08 23:29:16,668 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.170313 Performance: 67.160 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:29:22,695 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 80.062 -26985 8774.9 -35760 -35760 -0.00030478 -0.00040002 -0.00017144 8.7281e+05 2024-05-08 23:29:38,133 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.161251 Performance: 67.163 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:29:45,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 80.36 -26943 8807.5 -35751 -35751 -0.00031907 -0.00057146 -0.00083338 8.7303e+05 2024-05-08 23:30:00,849 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.158824 Performance: 67.165 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:30:05,779 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 78.661 -27032 8621.3 -35653 -35653 -0.00060956 -0.00043812 -0.00053336 8.7322e+05 2024-05-08 23:30:23,385 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.159450 Performance: 67.167 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:30:32,350 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 79.809 -26953 8747.1 -35700 -35700 -0.00049527 -0.00030478 -0.00026192 8.7342e+05 2024-05-08 23:30:48,290 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.155920 Performance: 67.167 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:30:54,212 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 80.18 -27144 8787.9 -35932 -35932 -0.00032383 -0.00041907 -3.8097e-05 8.7355e+05 2024-05-08 23:31:10,697 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.155314 Performance: 67.169 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:31:17,400 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 80.416 -26985 8813.7 -35798 -35798 -0.00049527 -0.00055717 -0.00057146 8.7376e+05 2024-05-08 23:31:35,409 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.153100 Performance: 67.170 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:31:43,040 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 80.69 -26877 8843.7 -35721 -35721 -0.00045717 -0.00057146 -0.00048574 8.7401e+05 2024-05-08 23:31:58,566 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.157735 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:32:05,811 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 80.264 -26885 8797.1 -35682 -35682 -0.0004286 -0.00041907 -0.00027621 8.7421e+05 2024-05-08 23:32:21,161 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.158873 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:32:27,725 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 80.5 -26923 8822.9 -35746 -35746 -0.00038097 -0.00034288 -0.00032383 8.744e+05 2024-05-08 23:32:43,035 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.153089 Performance: 67.176 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:32:56,044 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 80.877 -26774 8864.2 -35639 -35639 -0.00038097 -0.00057146 -0.00081909 8.7464e+05 2024-05-08 23:33:11,212 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.148224 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:33:20,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 78.838 -27116 8640.8 -35757 -35757 -0.00042383 -0.00049527 -0.00045717 8.7484e+05 2024-05-08 23:33:35,819 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.173115 Performance: 67.175 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:33:42,592 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 80.373 -26853 8809 -35662 -35662 -0.00049527 -0.00040955 -0.00056194 8.7504e+05 2024-05-08 23:33:58,282 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.154819 Performance: 67.177 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:34:09,242 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 81.668 -26993 8950.9 -35944 -35944 -0.0004905 -0.00041907 -0.00019049 8.7525e+05 2024-05-08 23:34:24,846 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.155774 Performance: 67.177 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:34:42,581 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 79.732 -26847 8738.7 -35586 -35586 -0.00024763 -0.00034288 -0.00076195 8.7549e+05 2024-05-08 23:34:58,441 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.157830 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:35:07,205 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 79.511 -27102 8714.5 -35817 -35817 -0.00049527 -0.0003524 -0.00091434 8.7568e+05 2024-05-08 23:35:23,089 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.166314 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:35:30,384 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 80.527 -26842 8825.9 -35667 -35667 -0.00053336 -0.00051431 -0.00032383 8.7584e+05 2024-05-08 23:35:49,322 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.174571 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:35:55,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 80.167 -27087 8786.4 -35873 -35873 -0.00049527 -0.00081909 -0.00041907 8.7603e+05 2024-05-08 23:36:15,292 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.162622 Performance: 67.172 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:36:23,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 80.987 -26877 8876.3 -35753 -35753 -0.00014763 -0.00034288 -1.9049e-05 8.7629e+05 2024-05-08 23:36:39,486 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.162972 Performance: 67.173 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:36:47,825 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 79.68 -27023 8733.1 -35756 -35756 -0.00030478 -0.00032383 -0.00076195 8.7649e+05 2024-05-08 23:37:03,876 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.158234 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:37:10,834 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 80.091 -26921 8778.1 -35699 -35699 -0.0003905 -5.7146e-05 -0.00015239 8.767e+05 2024-05-08 23:37:26,712 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.152127 Performance: 67.176 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 23:37:33,516 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 81.361 -26719 8917.3 -35636 -35636 -0.00053336 -0.00040002 -0.00019049 8.7692e+05 2024-05-08 23:37:50,038 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.151743 Performance: 67.177 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:37:55,553 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 79.7 -26993 8735.2 -35729 -35729 -0.00013334 -0.00029525 -0.00036193 8.7713e+05 2024-05-08 23:38:10,686 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.152462 Performance: 67.180 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:38:16,771 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 79.861 -26970 8752.9 -35723 -35723 -0.00053336 -0.00053336 -0.00055241 8.7733e+05 2024-05-08 23:38:32,845 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.148950 Performance: 67.183 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:38:40,447 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 79.097 -27313 8669.1 -35983 -35983 -0.00047622 -0.00049527 -0.00062861 8.7752e+05 2024-05-08 23:38:55,065 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.153195 Performance: 67.185 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:39:01,199 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 79.718 -27176 8737.2 -35913 -35913 -3.8097e-05 -0.0004286 -1.9049e-05 8.7771e+05 2024-05-08 23:39:16,388 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.153975 Performance: 67.188 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:39:23,095 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 79.505 -27203 8713.8 -35917 -35917 -0.0005286 -0.00030002 -0.00071433 8.7792e+05 2024-05-08 23:39:38,526 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.158890 Performance: 67.190 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:39:43,555 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 81.406 -26580 8922.2 -35502 -35502 -0.00024763 -0.00045717 -0.00043812 8.7815e+05 2024-05-08 23:40:00,803 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.164226 Performance: 67.192 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 23:40:08,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 80.251 -27020 8795.6 -35816 -35816 -0.00030478 -0.00060956 -0.00041907 8.7833e+05 2024-05-08 23:40:23,479 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.156981 Performance: 67.194 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:40:30,519 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 82.288 -26902 9018.9 -35921 -35921 -0.00059051 -0.00038097 -0.00045717 8.7852e+05 2024-05-08 23:40:45,214 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.153666 Performance: 67.196 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:40:51,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 80.56 -26948 8829.4 -35778 -35778 -0.00032383 -0.00037145 -0.00040002 8.7877e+05 2024-05-08 23:41:06,792 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.147156 Performance: 67.199 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:41:13,868 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 80.097 -26996 8778.7 -35774 -35774 -0.00040002 -0.00064766 -0.00045717 8.79e+05 2024-05-08 23:41:30,285 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.149306 Performance: 67.201 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:41:35,508 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 79.071 -27200 8666.3 -35866 -35866 -0.00030478 -0.0006667 -0.00068575 8.7919e+05 2024-05-08 23:41:51,335 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.154778 Performance: 67.203 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:41:57,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 80.84 -26840 8860.2 -35700 -35700 -0.00030478 -0.00053336 -0.00015239 8.7942e+05 2024-05-08 23:42:12,703 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.150665 Performance: 67.206 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:42:18,802 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 79.649 -27026 8729.6 -35756 -35756 -0.00024763 -0.00068575 -0.00045717 8.7965e+05 2024-05-08 23:42:34,406 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.155448 Performance: 67.209 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 23:42:40,892 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 78.952 -27107 8653.2 -35761 -35761 -0.00024763 -0.00068575 -0.00032383 8.7982e+05 2024-05-08 23:42:55,928 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.159600 Performance: 67.211 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:43:01,754 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 81.217 -26906 8901.4 -35807 -35807 -0.00044764 -0.00053336 -0.00022858 8.8007e+05 2024-05-08 23:43:16,842 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.160512 Performance: 67.214 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:43:22,654 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 79.605 -26854 8724.9 -35579 -35579 -0.0007429 -0.00026668 -0.00065718 8.8027e+05 2024-05-08 23:43:37,786 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.147208 Performance: 67.218 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:43:43,183 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 79.466 -26784 8709.5 -35493 -35493 -0.00022858 -0.00087624 -0.00053336 8.8053e+05 2024-05-08 23:43:58,365 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.162135 Performance: 67.221 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:44:06,003 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 80.354 -26853 8806.9 -35660 -35660 -0.00022858 -0.00049527 -0.00068575 8.8067e+05 2024-05-08 23:44:21,285 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.156076 Performance: 67.223 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:44:32,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 80.613 -26879 8835.3 -35714 -35714 -0.00022858 -0.00049527 -0.00049527 8.8089e+05 2024-05-08 23:44:47,163 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.148547 Performance: 67.222 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:44:53,675 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 81.089 -26904 8887.5 -35791 -35791 -0.00040002 -0.00059051 -3.8097e-05 8.811e+05 2024-05-08 23:45:09,192 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.149874 Performance: 67.225 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:45:15,577 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 79.904 -27009 8757.6 -35766 -35766 -0.00040955 -0.00043812 -0.00053336 8.8135e+05 2024-05-08 23:45:31,356 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.141049 Performance: 67.227 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 23:45:38,464 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 80.754 -26884 8850.7 -35735 -35735 -0.00060003 -0.00054289 -0.00064766 8.8154e+05 2024-05-08 23:45:55,140 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.156282 Performance: 67.228 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:46:00,394 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 79.388 -27209 8701 -35910 -35910 -0.00051431 -0.00046669 -0.00038097 8.8173e+05 2024-05-08 23:46:16,238 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.159040 Performance: 67.231 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:46:22,725 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 80.15 -27125 8784.5 -35910 -35910 -0.00053336 -0.00041907 -0.00049527 8.8197e+05 2024-05-08 23:46:37,969 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.157861 Performance: 67.234 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:46:45,707 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 80.487 -27097 8821.5 -35919 -35919 -0.00019049 -0.00059051 -0.00045717 8.8216e+05 2024-05-08 23:47:01,411 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.159806 Performance: 67.235 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:47:09,818 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 81.412 -26864 8922.9 -35787 -35787 -0.00041193 -0.00059051 -0.00061908 8.824e+05 2024-05-08 23:47:25,976 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.157356 Performance: 67.236 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:47:32,824 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 81.381 -26883 8919.4 -35802 -35802 -0.00051431 -0.00053336 -0.00011429 8.8262e+05 2024-05-08 23:47:48,483 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.157564 Performance: 67.238 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:47:54,882 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 80.522 -27013 8825.3 -35838 -35838 -0.00045717 -0.00053336 -0.00075242 8.8285e+05 2024-05-08 23:48:10,658 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.155599 Performance: 67.240 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:48:18,425 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 78.109 -27047 8560.9 -35608 -35608 -0.0007048 7.6195e-05 -0.00049527 8.8307e+05 2024-05-08 23:48:33,873 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.153261 Performance: 67.242 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:48:41,328 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 80.518 -26944 8824.8 -35769 -35769 -0.00036193 -0.00051431 -0.00026668 8.833e+05 2024-05-08 23:48:56,588 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.166646 Performance: 67.243 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:49:06,651 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 79.587 -27051 8722.8 -35774 -35774 -0.00053336 -0.00060956 -0.0004905 8.8349e+05 2024-05-08 23:49:22,286 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.161381 Performance: 67.243 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:49:29,987 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 80.388 -26936 8810.6 -35747 -35747 -0.00045717 -0.00059051 -0.00060956 8.8371e+05 2024-05-08 23:49:45,537 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.155371 Performance: 67.245 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 23:49:53,277 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 81.864 -26790 8972.4 -35763 -35763 -0.00038097 -0.00046431 -0.0003524 8.8393e+05 2024-05-08 23:50:07,920 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.146796 Performance: 67.247 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:50:14,408 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 80.062 -26766 8774.9 -35541 -35541 -0.00038097 -0.00044764 -0.00033335 8.8419e+05 2024-05-08 23:50:29,714 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.141357 Performance: 67.250 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:50:39,822 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 79.021 -27151 8660.8 -35812 -35812 -0.00026668 -0.00059527 -0.00046669 8.8436e+05 2024-05-08 23:50:55,192 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.160726 Performance: 67.250 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:51:02,055 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 79.221 -26992 8682.8 -35675 -35675 -0.00037145 -0.00046669 -0.00011429 8.8457e+05 2024-05-08 23:51:19,220 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.160524 Performance: 67.251 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:51:27,891 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 80.428 -27010 8815 -35825 -35825 -0.00027621 -0.00032383 -0.00014287 8.8473e+05 2024-05-08 23:51:44,307 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.153252 Performance: 67.251 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:51:50,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 80.652 -26849 8839.6 -35689 -35689 -0.00043812 -0.00047622 -0.00034288 8.85e+05 2024-05-08 23:52:06,681 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.152138 Performance: 67.253 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:52:11,392 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 81.163 -26684 8895.6 -35579 -35579 -0.00026668 4.7622e-05 -0.00067623 8.8523e+05 2024-05-08 23:52:29,167 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.162040 Performance: 67.255 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:52:34,993 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 80.243 -26926 8794.7 -35721 -35721 -0.00056194 -0.00026668 -0.00060956 8.8537e+05 2024-05-08 23:52:51,023 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.166179 Performance: 67.258 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:52:57,993 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 80.071 -26871 8775.9 -35647 -35647 -0.00049527 -0.00064766 -0.00032383 8.8565e+05 2024-05-08 23:53:13,314 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.163291 Performance: 67.260 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 23:53:19,676 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 79.912 -26876 8758.5 -35635 -35635 -0.00036193 -0.00076195 -0.00043812 8.8589e+05 2024-05-08 23:53:34,673 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.164083 Performance: 67.263 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:53:42,022 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 80.411 -26914 8813.1 -35727 -35727 -0.00022858 -0.00040955 -0.00049527 8.8607e+05 2024-05-08 23:53:57,256 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.156723 Performance: 67.265 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:54:04,549 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 79.614 -26950 8725.8 -35675 -35675 -0.00022858 -0.00045717 -0.0006667 8.8631e+05 2024-05-08 23:54:20,056 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.161240 Performance: 67.266 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:54:26,387 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 80.983 -26866 8875.8 -35742 -35742 -0.00011429 -0.00043812 -0.00045717 8.865e+05 2024-05-08 23:54:41,549 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.162222 Performance: 67.269 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:54:50,869 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 80.016 -27094 8769.9 -35864 -35864 -0.0006667 -0.00080005 -0.00047622 8.8673e+05 2024-05-08 23:55:05,904 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.158170 Performance: 67.270 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:55:12,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 80.173 -26839 8787.1 -35626 -35626 -0.00015239 -0.00025716 -0.00047622 8.8697e+05 2024-05-08 23:55:27,751 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.155820 Performance: 67.272 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:55:35,277 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 81.357 -26791 8916.9 -35708 -35708 3.8097e-05 -0.00043812 -0.00059051 8.8718e+05 2024-05-08 23:55:49,714 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.143635 Performance: 67.275 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:55:57,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 80.346 -26942 8806.1 -35748 -35748 -0.00060956 -0.0007429 -0.00057146 8.8735e+05 2024-05-08 23:56:15,875 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.152897 Performance: 67.274 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:56:23,886 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 80.253 -26829 8795.9 -35625 -35625 -0.00049527 -0.00023335 -0.00066194 8.876e+05 2024-05-08 23:56:39,064 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.159882 Performance: 67.276 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:56:45,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 81.473 -26765 8929.6 -35695 -35695 -0.00045717 -0.00055241 -0.00023811 8.8783e+05 2024-05-08 23:57:01,416 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.155037 Performance: 67.278 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:57:10,183 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 80.384 -26823 8810.2 -35633 -35633 -0.00013334 -7.6195e-05 -0.00047622 8.8806e+05 2024-05-08 23:57:25,806 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.171802 Performance: 67.279 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 23:57:31,603 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 79.967 -26997 8764.5 -35762 -35762 -0.00057146 -0.00052384 -0.00011429 8.8831e+05 2024-05-08 23:57:47,608 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.158512 Performance: 67.281 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:57:53,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 79.753 -26893 8741.1 -35634 -35634 -0.00023811 -0.00018572 -0.00083814 8.8852e+05 2024-05-08 23:58:09,361 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.153871 Performance: 67.284 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:58:15,866 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 80.773 -26750 8852.8 -35603 -35603 -0.00028573 -0.00038097 -0.00015239 8.8872e+05 2024-05-08 23:58:31,505 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.155424 Performance: 67.286 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:58:37,886 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 79.733 -27065 8738.8 -35804 -35804 -0.00036193 -2.8573e-05 -0.00062861 8.8888e+05 2024-05-08 23:58:53,658 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.147687 Performance: 67.288 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:59:02,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 79.455 -26961 8708.3 -35669 -35669 -0.00047622 -0.00030478 -0.00025716 8.8914e+05 2024-05-08 23:59:18,406 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.153931 Performance: 67.289 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:59:25,414 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 79.729 -27162 8738.4 -35900 -35900 -0.0003524 -0.00043812 -0.00037145 8.8933e+05 2024-05-08 23:59:43,037 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.153687 Performance: 67.289 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 23:59:48,682 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 79.671 -26801 8732 -35532 -35532 -0.00028573 -0.00078576 -3.8097e-05 8.8959e+05 2024-05-09 00:00:03,784 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.163267 Performance: 67.293 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 00:00:12,041 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 79.641 -26888 8728.7 -35617 -35617 -0.00020954 -0.00028573 -0.00019049 8.8979e+05 2024-05-09 00:00:26,659 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.143597 Performance: 67.294 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 00:00:36,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 79.976 -27072 8765.5 -35838 -35838 -4.7622e-05 -0.00036193 -0.00055241 8.8998e+05 2024-05-09 00:00:51,783 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.155749 Performance: 67.295 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 00:00:58,539 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 80.951 -26852 8872.4 -35724 -35724 -0.00032383 -0.00060003 -0.00064766 8.9016e+05 2024-05-09 00:01:14,240 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.157185 Performance: 67.297 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 00:01:21,161 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 81.425 -26714 8924.2 -35638 -35638 -0.00017144 -0.00027621 -0.00028573 8.904e+05 2024-05-09 00:01:37,705 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.144126 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:01:49,886 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 79.375 -27034 8699.6 -35734 -35734 -0.00010477 -0.00055241 -0.00037145 8.906e+05 2024-05-09 00:02:05,751 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.190166 Performance: 67.297 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 00:02:13,174 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 79.428 -26960 8705.4 -35666 -35666 -0.00051431 -0.00049527 -0.00036193 8.9085e+05 2024-05-09 00:02:28,797 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.164461 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:02:40,846 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 79.377 -27006 8699.8 -35706 -35706 -0.00036193 -0.00041907 -0.00029525 8.9107e+05 2024-05-09 00:02:56,388 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.152509 Performance: 67.297 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:03:05,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 80.287 -27019 8799.5 -35818 -35818 -0.00049527 -0.00030478 -0.0007048 8.9128e+05 2024-05-09 00:03:20,645 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.149273 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:03:26,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 80.051 -27052 8773.7 -35826 -35826 -0.00065718 -0.00068575 -0.00043812 8.9151e+05 2024-05-09 00:03:41,894 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.140157 Performance: 67.301 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:03:49,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 80.494 -26941 8822.2 -35763 -35763 -0.00045717 -0.00047622 -0.00072861 8.9174e+05 2024-05-09 00:04:04,917 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.139600 Performance: 67.302 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:04:10,969 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 79.64 -26935 8728.6 -35664 -35664 -0.00034288 -0.00028573 -0.00067623 8.9196e+05 2024-05-09 00:04:26,411 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.159334 Performance: 67.305 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:04:34,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 79.802 -26863 8746.4 -35610 -35610 -0.00034288 -0.00043812 -0.00023811 8.9214e+05 2024-05-09 00:04:49,325 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.157783 Performance: 67.307 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:04:55,278 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 78.946 -27098 8652.6 -35751 -35751 -0.00041907 -0.00046669 -0.00011429 8.9236e+05 2024-05-09 00:05:10,303 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.141092 Performance: 67.310 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:05:15,889 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 79.986 -26903 8766.6 -35669 -35669 7.6195e-05 -0.00028573 -0.00024763 8.9257e+05 2024-05-09 00:05:31,644 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.138931 Performance: 67.312 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 00:05:37,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 81.062 -26927 8884.5 -35812 -35812 -0.00034288 -0.00030478 -0.00064766 8.9276e+05 2024-05-09 00:05:52,778 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.145141 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:05:58,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 80.952 -26810 8872.5 -35683 -35683 -0.00030478 -0.00065718 -0.00068575 8.9301e+05 2024-05-09 00:06:14,913 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.137723 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:06:21,697 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 80.807 -26771 8856.5 -35628 -35628 -0.00062861 9.5243e-06 -0.00062861 8.932e+05 2024-05-09 00:06:37,895 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.138176 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:06:44,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 81.164 -26840 8895.7 -35735 -35735 -0.00027621 -0.00021906 -0.00040002 8.9339e+05 2024-05-09 00:07:00,483 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.153760 Performance: 67.321 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:07:06,259 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 79.613 -27006 8725.7 -35732 -35732 9.5243e-05 -0.00054289 0 8.9363e+05 2024-05-09 00:07:22,116 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.151963 Performance: 67.324 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:07:27,928 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 79.379 -27045 8700 -35745 -35745 -0.00026668 -0.00022858 -0.00059051 8.9383e+05 2024-05-09 00:07:45,541 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.150265 Performance: 67.325 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:08:12,911 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 80.427 -26759 8815 -35574 -35574 -0.00049527 -0.00049527 -0.00033335 8.9409e+05 2024-05-09 00:08:27,938 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.157238 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:08:34,932 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 81.021 -26914 8880 -35794 -35794 -0.00037145 -0.00061908 -0.00014763 8.9429e+05 2024-05-09 00:08:49,676 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.161380 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:08:56,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 80.206 -26938 8790.7 -35729 -35729 -0.00022858 -0.00038097 -0.00064766 8.9448e+05 2024-05-09 00:09:11,410 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.166468 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:09:18,962 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 79.976 -27064 8765.5 -35830 -35830 -0.00034288 -0.00029525 9.5243e-05 8.9469e+05 2024-05-09 00:09:34,441 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.166138 Performance: 67.321 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 00:09:40,858 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 80.478 -26864 8820.5 -35685 -35685 -0.00038097 -0.0002524 -0.00032383 8.9489e+05 2024-05-09 00:09:56,294 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.167253 Performance: 67.323 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:10:01,921 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 79.897 -26850 8756.8 -35607 -35607 -0.00058099 -0.00074766 -0.00037145 8.9512e+05 2024-05-09 00:10:16,864 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.163787 Performance: 67.327 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:10:23,652 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 79.562 -26972 8720.1 -35692 -35692 -0.00041907 -0.00057146 -0.00022858 8.9533e+05 2024-05-09 00:10:38,955 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.164759 Performance: 67.329 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:10:46,890 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 79.313 -27100 8692.8 -35793 -35793 -0.00028573 -0.00030478 -0.00049527 8.9554e+05 2024-05-09 00:11:01,414 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.158551 Performance: 67.331 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:11:14,224 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 80.561 -26687 8829.6 -35517 -35517 -0.00029049 -0.00038097 -0.00040002 8.9576e+05 2024-05-09 00:11:33,575 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.158774 Performance: 67.327 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:11:39,947 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 81.051 -26892 8883.3 -35775 -35775 -0.00024763 -0.0003143 -0.0007429 8.9592e+05 2024-05-09 00:11:57,644 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.152989 Performance: 67.328 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:12:05,459 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 80.967 -27006 8874 -35880 -35880 -0.00038097 -0.00051431 -0.0006048 8.9612e+05 2024-05-09 00:12:20,357 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.152104 Performance: 67.330 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:12:28,542 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 82.025 -26763 8990.1 -35753 -35753 -0.00043812 -0.00038097 -0.00076195 8.9632e+05 2024-05-09 00:12:43,730 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.151222 Performance: 67.331 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 00:12:51,247 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 79.539 -27083 8717.5 -35800 -35800 -0.00041907 -0.00068575 -0.00019049 8.9654e+05 2024-05-09 00:13:07,690 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.150684 Performance: 67.332 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:13:14,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 80.366 -27227 8808.2 -36035 -36035 -0.00034288 -0.00037145 -0.00041907 8.9672e+05 2024-05-09 00:13:30,595 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.154492 Performance: 67.334 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:13:35,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 79.918 -27110 8759.1 -35869 -35869 -0.00041907 -0.00045717 -0.00079052 8.9696e+05 2024-05-09 00:13:52,128 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.159729 Performance: 67.336 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:13:58,486 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 79.493 -26983 8712.5 -35696 -35696 -0.00059051 -0.00041907 -0.00038574 8.9718e+05 2024-05-09 00:14:14,054 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.154349 Performance: 67.339 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:14:19,587 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 79.946 -26934 8762.2 -35696 -35696 -0.0002524 -0.00056194 -0.00069528 8.9739e+05 2024-05-09 00:14:35,357 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.138272 Performance: 67.342 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:14:44,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 79.514 -26862 8714.8 -35577 -35577 -0.00058099 -0.00046193 -0.00034288 8.9763e+05 2024-05-09 00:15:00,236 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.150170 Performance: 67.342 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:15:06,786 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 79.139 -26881 8673.7 -35555 -35555 -0.00052384 -0.00047622 -0.00073814 8.9787e+05 2024-05-09 00:15:22,194 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.146679 Performance: 67.344 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:15:28,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 80.85 -27005 8861.2 -35866 -35866 -0.00036193 -0.00040717 -0.00036193 8.981e+05 2024-05-09 00:15:44,072 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.140281 Performance: 67.347 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 00:15:50,437 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 79.67 -27043 8731.9 -35775 -35775 -0.00040002 -0.00080005 -0.00065718 8.9829e+05 2024-05-09 00:16:06,278 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.149601 Performance: 67.349 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:16:12,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 80.746 -26863 8849.8 -35713 -35713 -3.8097e-05 -0.00030478 -0.00041907 8.9848e+05 2024-05-09 00:16:27,999 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.154616 Performance: 67.351 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:16:33,445 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 79.296 -27158 8691 -35849 -35849 -0.00032383 -0.00059051 -0.00022858 8.9867e+05 2024-05-09 00:16:49,030 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.156025 Performance: 67.354 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:16:54,521 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 80.122 -27140 8781.4 -35921 -35921 0.00030478 -0.00053336 -0.00049527 8.9887e+05 2024-05-09 00:17:10,401 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.150830 Performance: 67.357 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:17:16,949 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 81.164 -26695 8895.7 -35591 -35591 -0.00037621 -0.00059051 -0.00068575 8.9915e+05 2024-05-09 00:17:32,265 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.147960 Performance: 67.359 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:17:38,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 80.598 -26924 8833.6 -35758 -35758 -0.00047622 -0.00045717 -0.00055241 8.9935e+05 2024-05-09 00:17:53,800 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.146331 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:18:01,348 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 79.963 -27049 8764.1 -35813 -35813 -0.00060956 -0.00052384 -0.00046669 8.9959e+05 2024-05-09 00:18:16,589 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.152718 Performance: 67.364 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:18:25,617 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 80.033 -26937 8771.7 -35709 -35709 -0.0004286 -0.00057146 -0.00030478 8.9978e+05 2024-05-09 00:18:40,625 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.152237 Performance: 67.365 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 00:18:46,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 79.934 -27181 8760.8 -35942 -35942 -0.00043812 -0.00060003 -0.00050479 8.9998e+05 2024-05-09 00:19:02,419 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.148150 Performance: 67.367 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:19:09,548 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 79.253 -27206 8686.2 -35892 -35892 -0.00028573 -0.00048574 -0.00055241 9.0019e+05 2024-05-09 00:19:25,217 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.149406 Performance: 67.369 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:19:32,200 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 79.518 -27122 8715.2 -35837 -35837 -0.00030478 -0.0003905 -3.8097e-05 9.004e+05 2024-05-09 00:19:48,307 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.148146 Performance: 67.370 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:19:54,493 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 81.122 -26864 8891.1 -35755 -35755 -0.00026668 -0.00054289 -0.00054289 9.0064e+05 2024-05-09 00:20:10,573 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.158388 Performance: 67.372 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:20:17,776 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 80.276 -27115 8798.3 -35913 -35913 -0.00054289 -0.00043812 -0.00053336 9.0081e+05 2024-05-09 00:20:33,842 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.158742 Performance: 67.374 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:20:40,611 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 80.518 -27006 8824.9 -35831 -35831 -0.00049527 -0.00043812 -0.00020954 9.0105e+05 2024-05-09 00:20:56,521 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.156770 Performance: 67.376 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:21:03,429 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 79.784 -27069 8744.5 -35814 -35814 -0.00026668 -0.0003143 -0.00049527 9.0128e+05 2024-05-09 00:21:19,793 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.156179 Performance: 67.377 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:21:30,050 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 78.93 -27133 8650.8 -35784 -35784 -0.00028573 -0.00049527 -0.00067623 9.0149e+05 2024-05-09 00:21:45,179 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.150897 Performance: 67.377 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:21:49,831 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 80.626 -26832 8836.7 -35669 -35669 0.00018096 -0.00045717 -0.00068575 9.0172e+05 2024-05-09 00:22:07,050 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.159029 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:22:14,238 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 80.664 -26703 8840.9 -35544 -35544 0.00019049 -0.00076195 -0.00027621 9.0197e+05 2024-05-09 00:22:29,123 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.155023 Performance: 67.382 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 00:22:33,492 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 79.298 -26907 8691.1 -35598 -35598 -8.5719e-05 -0.00055241 -0.00068575 9.0219e+05 2024-05-09 00:22:50,729 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.154901 Performance: 67.385 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:22:57,274 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 80.76 -26933 8851.4 -35785 -35785 -0.00038097 -0.0006667 -0.00076195 9.0233e+05 2024-05-09 00:23:12,280 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.158513 Performance: 67.387 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:23:19,014 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 81.669 -26709 8951 -35660 -35660 -0.0006667 -0.00071909 -0.00020954 9.0259e+05 2024-05-09 00:23:34,361 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.159563 Performance: 67.389 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:23:40,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 81.057 -26875 8883.9 -35759 -35759 -0.00030478 -0.00067623 -7.6195e-05 9.0279e+05 2024-05-09 00:23:56,121 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.153502 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:24:06,493 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 79.966 -26784 8764.4 -35549 -35549 -0.00053813 -0.00076195 -0.00015239 9.0304e+05 2024-05-09 00:24:24,854 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.152589 Performance: 67.390 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:24:30,650 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 80.105 -26948 8779.6 -35727 -35727 -0.00043812 -0.00040002 -0.00015239 9.0322e+05 2024-05-09 00:24:46,771 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.159441 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:24:53,444 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 81.481 -26864 8930.4 -35795 -35795 -0.00015239 -0.00047622 -0.00045717 9.0341e+05 2024-05-09 00:25:08,862 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.160676 Performance: 67.394 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:25:14,711 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 80.315 -26872 8802.7 -35674 -35674 -0.00053336 -0.00032383 -0.00073337 9.0363e+05 2024-05-09 00:25:30,355 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.152960 Performance: 67.397 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:25:37,620 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 80.974 -26879 8874.9 -35754 -35754 -0.00043812 -0.00046193 -0.00034288 9.0382e+05 2024-05-09 00:25:52,639 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.164603 Performance: 67.399 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:25:57,902 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 80.85 -26876 8861.3 -35738 -35738 -0.00045717 -0.00059051 -0.00052384 9.0405e+05 2024-05-09 00:26:17,102 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.157885 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 00:26:23,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 81.073 -26902 8885.7 -35788 -35788 -0.00015239 -0.00041907 -0.00060956 9.0426e+05 2024-05-09 00:26:38,838 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.164795 Performance: 67.402 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:26:43,361 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 79.292 -27013 8690.5 -35703 -35703 0 -0.00032383 -2.8573e-05 9.0446e+05 2024-05-09 00:27:00,532 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.149108 Performance: 67.405 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:27:06,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 80.391 -26754 8810.9 -35564 -35564 -0.00011429 -0.00012382 -0.00060956 9.0468e+05 2024-05-09 00:27:22,298 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.159236 Performance: 67.407 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:27:29,286 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 79.9 -26784 8757.2 -35541 -35541 -0.00053336 -0.00076195 -0.00038097 9.0491e+05 2024-05-09 00:27:44,877 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.157417 Performance: 67.409 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:27:50,176 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 79.041 -27125 8663 -35788 -35788 -0.00044764 -0.00034288 -0.00049527 9.0504e+05 2024-05-09 00:28:05,700 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.182430 Performance: 67.412 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:28:12,647 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 79.565 -27018 8720.5 -35738 -35738 -0.00034288 -0.00060956 -0.00030954 9.0527e+05 2024-05-09 00:28:28,116 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.161158 Performance: 67.414 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:28:34,901 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 79.179 -27065 8678.2 -35743 -35743 -0.00051431 -0.00034288 -0.00072385 9.055e+05 2024-05-09 00:28:50,491 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.159720 Performance: 67.416 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 00:28:56,776 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 80.554 -26991 8828.9 -35820 -35820 -0.00030478 -0.00036193 -9.5243e-05 9.0573e+05 2024-05-09 00:29:12,278 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.159722 Performance: 67.418 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:29:18,933 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 81.066 -26772 8884.9 -35657 -35657 -0.00022858 -0.00028573 -0.00072385 9.0597e+05 2024-05-09 00:29:34,286 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.165968 Performance: 67.420 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:29:42,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 80.026 -26860 8770.9 -35631 -35631 -0.00019049 -0.00040002 -0.00060956 9.0618e+05 2024-05-09 00:29:57,342 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.165608 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:30:06,926 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 79.582 -27009 8722.3 -35731 -35731 -0.00038097 -0.00030478 -0.00041907 9.0637e+05 2024-05-09 00:30:22,596 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.165677 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:30:26,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 79.975 -26986 8765.4 -35751 -35751 -0.00038097 -0.00038097 -0.0002143 9.066e+05 2024-05-09 00:30:43,348 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.156020 Performance: 67.425 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:30:49,698 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 80.173 -26964 8787 -35751 -35751 -0.00041907 -0.00043812 -0.00064766 9.0678e+05 2024-05-09 00:31:04,732 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.143458 Performance: 67.428 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:31:10,718 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 80.085 -26805 8777.4 -35583 -35583 -0.00058099 -0.00020001 -0.00060956 9.0703e+05 2024-05-09 00:31:26,303 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.154482 Performance: 67.430 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:31:33,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 79.9 -26948 8757.1 -35705 -35705 -0.00049527 -0.00034288 -0.00026668 9.0725e+05 2024-05-09 00:31:48,867 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.161730 Performance: 67.432 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:31:54,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 80.236 -26826 8793.9 -35620 -35620 -0.00014287 -0.00015239 -0.00045717 9.0741e+05 2024-05-09 00:32:10,757 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.158408 Performance: 67.435 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 00:32:17,219 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 80.938 -26995 8870.9 -35866 -35866 -0.00011429 -0.00055241 -0.00028573 9.0758e+05 2024-05-09 00:32:32,760 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.157915 Performance: 67.437 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:32:41,272 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 80.922 -26781 8869.2 -35650 -35650 -0.00038097 -0.00056194 -0.00076195 9.0784e+05 2024-05-09 00:32:56,521 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.150928 Performance: 67.438 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:33:02,635 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 80.473 -26903 8820 -35723 -35723 -0.00053336 -0.00056194 -0.0006667 9.0806e+05 2024-05-09 00:33:17,974 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.157453 Performance: 67.441 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:33:24,246 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 80.163 -26872 8786 -35658 -35658 -0.00032383 -0.00047622 -0.00059051 9.0826e+05 2024-05-09 00:33:39,320 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.147042 Performance: 67.443 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:33:46,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 80.8 -26835 8855.7 -35690 -35690 -0.0006667 -0.00051431 -0.00024763 9.0847e+05 2024-05-09 00:34:02,224 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.140065 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:34:09,317 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 79.962 -26969 8763.9 -35733 -35733 -0.00038097 -0.00045241 -0.00077147 9.0869e+05 2024-05-09 00:34:26,095 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.139615 Performance: 67.446 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:34:39,896 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 78.946 -26822 8652.6 -35475 -35475 -0.00047622 -0.00036193 -0.00038097 9.0889e+05 2024-05-09 00:34:54,211 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.149393 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:35:01,797 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 80.447 -26970 8817.1 -35787 -35787 -9.5243e-05 -0.00080005 -0.00068575 9.0909e+05 2024-05-09 00:35:16,823 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.143328 Performance: 67.446 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:35:23,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 79.677 -27075 8732.7 -35807 -35807 -0.00030002 9.5243e-06 -8.5719e-05 9.0929e+05 2024-05-09 00:35:39,011 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.151916 Performance: 67.449 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:35:47,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 80.124 -26923 8781.7 -35705 -35705 -0.00049527 -0.00064766 -0.00080005 9.0951e+05 2024-05-09 00:36:03,097 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.147855 Performance: 67.449 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:36:09,536 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 80.191 -26910 8789 -35699 -35699 -0.00051431 -0.00047622 3.8097e-05 9.0974e+05 2024-05-09 00:36:25,328 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.152998 Performance: 67.452 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 00:36:29,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 80.992 -26858 8876.8 -35734 -35734 -0.00047622 -0.00045717 -0.0004286 9.0995e+05 2024-05-09 00:36:46,957 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.155300 Performance: 67.454 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:36:53,570 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 80.473 -26815 8819.9 -35635 -35635 -0.00015239 -0.00059051 0 9.1016e+05 2024-05-09 00:37:09,065 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.154647 Performance: 67.456 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:37:14,859 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 82.019 -26598 8989.4 -35588 -35588 -0.00032383 -0.0004286 -0.0006667 9.1038e+05 2024-05-09 00:37:30,602 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.162435 Performance: 67.459 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:37:35,657 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 80.602 -26680 8834.1 -35514 -35514 -0.00040002 -0.00041907 -0.00017144 9.1057e+05 2024-05-09 00:37:51,631 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.156022 Performance: 67.462 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:37:56,751 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 81.388 -26807 8920.2 -35727 -35727 -0.00021906 -0.00041907 -0.00019049 9.1075e+05 2024-05-09 00:38:12,979 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.168216 Performance: 67.464 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:38:18,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 81.012 -26722 8879 -35601 -35601 -3.8097e-05 -0.00051908 -0.00049527 9.1098e+05 2024-05-09 00:38:33,943 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.157218 Performance: 67.467 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:38:39,478 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 79.243 -26925 8685.2 -35610 -35610 -0.0003143 -0.00064766 -0.00032383 9.1118e+05 2024-05-09 00:38:55,603 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.170445 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 00:39:00,955 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 80.592 -26806 8833 -35639 -35639 -0.00032383 -0.00047622 -0.00055241 9.1138e+05 2024-05-09 00:39:16,908 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.159812 Performance: 67.472 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:39:23,402 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 80.508 -26909 8823.7 -35733 -35733 0.00026668 -0.00045717 -0.00055241 9.1159e+05 2024-05-09 00:39:38,590 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.157597 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:39:45,550 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 79.354 -27085 8697.2 -35782 -35782 -0.00037145 -0.000781 -5.7146e-05 9.1179e+05 2024-05-09 00:40:00,675 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.153842 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:40:07,753 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 80.362 -26777 8807.8 -35585 -35585 -0.00051431 -0.00047622 -0.00040955 9.12e+05 2024-05-09 00:40:22,644 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.146731 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:40:33,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 81.361 -26798 8917.3 -35716 -35716 -0.00064766 -0.00029525 -0.00072385 9.1218e+05 2024-05-09 00:40:49,704 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.159072 Performance: 67.478 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:40:55,333 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 80.503 -27038 8823.2 -35861 -35861 -0.00040002 -0.00054289 -0.00055241 9.1238e+05 2024-05-09 00:41:10,140 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.157391 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:41:16,447 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 80.616 -26968 8835.6 -35804 -35804 -0.00053336 -0.00053336 -0.00071433 9.1263e+05 2024-05-09 00:41:31,804 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.149504 Performance: 67.484 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:41:40,504 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 79.16 -27251 8676.1 -35927 -35927 -0.00045717 -0.00051431 -0.0007429 9.1277e+05 2024-05-09 00:41:56,574 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.149996 Performance: 67.484 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:42:12,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 80.426 -26971 8814.8 -35786 -35786 -0.00054289 -0.00076195 -0.0007048 9.1304e+05 2024-05-09 00:42:28,224 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.148156 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:42:37,092 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 80.399 -27052 8811.8 -35864 -35864 -0.00057146 -0.00053336 -0.00034288 9.1326e+05 2024-05-09 00:42:52,756 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.166177 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:42:57,860 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 79.332 -27106 8694.9 -35801 -35801 -0.0003143 -0.00040002 -0.00019049 9.1345e+05 2024-05-09 00:43:12,895 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.158933 Performance: 67.485 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 00:43:19,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 79.462 -27248 8709.2 -35957 -35957 -0.0003905 -0.00013334 -0.00013334 9.1363e+05 2024-05-09 00:43:34,275 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.157718 Performance: 67.487 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:43:39,919 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 80.141 -26997 8783.5 -35781 -35781 -0.00033811 -0.00037145 -0.00049527 9.1389e+05 2024-05-09 00:43:55,318 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.152242 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:44:01,950 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 79.916 -26988 8758.9 -35747 -35747 -0.00053336 -0.00053336 -0.00019049 9.1411e+05 2024-05-09 00:44:17,476 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.159766 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:44:22,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 80.064 -27096 8775.1 -35871 -35871 -0.00053336 -0.00049527 -9.5243e-05 9.1431e+05 2024-05-09 00:44:38,540 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.157029 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:44:46,202 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 80.184 -27083 8788.3 -35871 -35871 -0.00058099 -0.00034288 -0.0006667 9.1454e+05 2024-05-09 00:45:01,739 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.161151 Performance: 67.496 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:45:07,113 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 80.646 -26978 8838.8 -35817 -35817 -0.00031907 -0.00065718 -0.00038097 9.1473e+05 2024-05-09 00:45:22,172 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.154834 Performance: 67.500 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:45:29,102 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 80.778 -26963 8853.3 -35816 -35816 -0.00034288 -0.00036193 -0.00011429 9.1495e+05 2024-05-09 00:45:44,506 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.146845 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:45:53,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 80.108 -27149 8779.9 -35929 -35929 0.00022858 -0.00038097 -0.00064766 9.1514e+05 2024-05-09 00:46:09,685 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.154429 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:46:13,650 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 79.212 -27025 8681.7 -35707 -35707 -0.00032383 -0.00034288 -0.00064766 9.1539e+05 2024-05-09 00:46:31,503 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.154476 Performance: 67.504 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 00:46:36,759 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 80.336 -26965 8804.9 -35769 -35769 -0.00026668 -0.00038097 -0.00026668 9.1559e+05 2024-05-09 00:46:52,187 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.164538 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 00:46:55,751 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 80.091 -26927 8778.1 -35705 -35705 -0.00036193 -0.00028573 -0.00060956 9.158e+05 2024-05-09 00:47:12,602 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.151396 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 00:47:18,642 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 79.591 -26847 8723.3 -35571 -35571 -0.00049527 -0.0006667 -0.00017144 9.1606e+05 2024-05-09 00:47:34,311 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.151075 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 00:47:40,048 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 80.046 -26805 8773.2 -35578 -35578 -3.8097e-05 -0.00041907 -0.00030478 9.1628e+05 2024-05-09 00:47:55,081 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.152407 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 00:48:00,930 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 80.172 -26680 8787 -35467 -35467 -0.00044288 -0.00049527 -0.00015239 9.1652e+05 2024-05-09 00:48:16,541 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.154998 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 00:48:20,325 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 80.111 -26863 8780.2 -35643 -35643 -0.00049527 -0.00049527 -0.00045717 9.167e+05 2024-05-09 00:48:37,824 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.158385 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 00:48:43,751 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 79.268 -27099 8687.9 -35787 -35787 -0.00054289 -0.00041907 -0.00050241 9.169e+05 2024-05-09 00:48:58,935 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.152883 Performance: 67.524 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:49:05,130 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 80.175 -26924 8787.3 -35711 -35711 -0.00026668 -0.00041907 -0.00034288 9.1711e+05 2024-05-09 00:49:20,346 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.147025 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:49:25,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 80.639 -26908 8838.1 -35746 -35746 -0.00032383 -0.00032383 -5.7146e-05 9.1736e+05 2024-05-09 00:49:42,965 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.150535 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:49:48,210 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 79.631 -26949 8727.7 -35677 -35677 -0.00057146 -6.667e-05 -0.00057146 9.1756e+05 2024-05-09 00:50:04,152 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.143739 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:50:17,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 79.676 -26812 8732.6 -35545 -35545 -0.00045717 -0.0006667 -0.00073337 9.1781e+05 2024-05-09 00:50:33,377 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.153054 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:50:39,917 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 79.693 -27065 8734.4 -35799 -35799 -0.00041907 -0.00077147 -0.00061908 9.1799e+05 2024-05-09 00:50:55,669 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.188344 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:51:02,531 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 80.473 -26978 8819.9 -35798 -35798 -0.00030478 -0.00020477 -0.00060956 9.1819e+05 2024-05-09 00:51:18,165 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.152383 Performance: 67.532 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:51:24,507 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 78.714 -27044 8627.2 -35671 -35671 -0.00041907 -0.00047622 -0.00060956 9.1839e+05 2024-05-09 00:51:40,068 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.150938 Performance: 67.535 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:51:47,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 81.225 -26783 8902.3 -35685 -35685 -0.00040002 -0.00019049 -0.00052384 9.1865e+05 2024-05-09 00:52:02,922 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.144192 Performance: 67.536 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 00:52:08,797 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 80.452 -26853 8817.6 -35670 -35670 -0.00022858 -0.00041907 -0.00062861 9.1887e+05 2024-05-09 00:52:23,819 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.153319 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:52:30,291 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 80.431 -26995 8815.3 -35810 -35810 -0.00036193 -0.00064766 -0.0006667 9.1907e+05 2024-05-09 00:52:46,405 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.152690 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:52:55,252 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 80.177 -26934 8787.5 -35721 -35721 -0.00045717 -0.00034288 -0.00038097 9.1929e+05 2024-05-09 00:53:11,081 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.137557 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:53:17,445 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 80.279 -26914 8798.6 -35713 -35713 -0.00047622 -0.00041907 -0.00024763 9.1957e+05 2024-05-09 00:53:33,732 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.138062 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:53:40,778 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 81.81 -26754 8966.4 -35720 -35720 -0.00057146 -0.00057146 -0.00036193 9.1976e+05 2024-05-09 00:53:56,769 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.145031 Performance: 67.545 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:54:03,465 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 80.3 -26995 8801 -35796 -35796 -0.00049527 -0.00057146 -6.667e-05 9.1994e+05 2024-05-09 00:54:18,950 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.136735 Performance: 67.547 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:54:25,622 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 80.06 -26845 8774.6 -35620 -35620 -0.00047622 -0.00022858 -0.00045717 9.2018e+05 2024-05-09 00:54:41,660 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.139163 Performance: 67.549 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:54:47,734 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 80.293 -26846 8800.2 -35646 -35646 -0.00034288 -0.00076195 -0.00077623 9.2039e+05 2024-05-09 00:55:03,421 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.140097 Performance: 67.551 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:55:09,734 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 80.54 -27092 8827.2 -35919 -35919 -0.00032383 -0.00047622 -0.00072385 9.206e+05 2024-05-09 00:55:25,856 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.148662 Performance: 67.553 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:55:31,633 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 78.618 -27079 8616.6 -35695 -35695 -0.00042383 -0.00081909 -0.00079052 9.2082e+05 2024-05-09 00:55:47,288 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.160654 Performance: 67.556 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 00:55:52,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 80.573 -26830 8830.9 -35661 -35661 -0.00048574 -0.00033335 -0.00026668 9.2103e+05 2024-05-09 00:56:08,409 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.160190 Performance: 67.558 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:56:14,021 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 78.97 -27017 8655.3 -35672 -35672 -0.00049527 -0.00045717 -9.5243e-05 9.2125e+05 2024-05-09 00:56:30,041 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.156956 Performance: 67.561 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:56:34,488 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 80.378 -26823 8809.6 -35633 -35633 -1.9049e-05 -0.00068575 -0.00057146 9.2145e+05 2024-05-09 00:56:51,743 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.156242 Performance: 67.563 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:56:58,609 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 80.456 -26933 8818.1 -35751 -35751 -0.00062861 -0.00013334 -0.00047622 9.2165e+05 2024-05-09 00:57:13,979 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.155528 Performance: 67.565 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:57:18,870 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 79.849 -26809 8751.5 -35561 -35561 0.00013334 -0.00034288 -0.00011429 9.2187e+05 2024-05-09 00:57:36,717 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.166755 Performance: 67.567 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:57:42,672 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 79.474 -26750 8710.5 -35461 -35461 -0.00036193 -0.00044764 -0.00038097 9.2209e+05 2024-05-09 00:57:58,520 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.165597 Performance: 67.569 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:58:04,963 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 80.329 -26832 8804.2 -35636 -35636 -0.00051431 -0.00057146 -0.00053336 9.2228e+05 2024-05-09 00:58:20,969 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.157865 Performance: 67.571 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:58:26,882 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 81.113 -26911 8890.1 -35802 -35802 -0.00027621 -0.00037145 -0.00011429 9.2244e+05 2024-05-09 00:58:42,807 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.160574 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 00:58:48,772 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 79.907 -26849 8757.9 -35606 -35606 -0.00063813 -0.00034288 -0.00041907 9.2271e+05 2024-05-09 00:59:04,715 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.155286 Performance: 67.576 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 00:59:11,269 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 81.406 -26793 8922.2 -35716 -35716 -0.00040002 -0.00012382 -0.00025716 9.229e+05 2024-05-09 00:59:27,503 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.160909 Performance: 67.577 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 00:59:33,167 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 79.75 -27062 8740.7 -35803 -35803 -0.00036193 -0.00032383 -0.00068575 9.2312e+05 2024-05-09 00:59:49,058 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.161210 Performance: 67.580 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 00:59:55,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 79.769 -27114 8742.8 -35857 -35857 -0.00062861 -0.00040002 -0.00022858 9.2331e+05 2024-05-09 01:00:10,391 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.151940 Performance: 67.582 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:00:16,984 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 80.51 -26837 8824 -35661 -35661 -0.00038097 -0.00036193 -0.00032383 9.235e+05 2024-05-09 01:00:33,021 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.153750 Performance: 67.584 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:00:39,959 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 80.806 -26674 8856.5 -35531 -35531 -0.00041431 -0.00049527 -0.00015239 9.2373e+05 2024-05-09 01:00:55,443 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.156219 Performance: 67.586 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:01:01,209 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 79.925 -26909 8759.9 -35669 -35669 -7.6195e-05 -0.00040955 -0.00060956 9.2396e+05 2024-05-09 01:01:16,322 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.148231 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:01:23,391 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 80.168 -27099 8786.5 -35885 -35885 -0.00037145 -0.00051431 -0.00036193 9.2411e+05 2024-05-09 01:01:39,142 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.152212 Performance: 67.591 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:01:45,499 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 79.654 -26969 8730.2 -35699 -35699 -0.00040955 -0.00047622 -0.00047622 9.2433e+05 2024-05-09 01:02:03,105 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.159006 Performance: 67.592 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:02:10,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 80.783 -26736 8853.9 -35590 -35590 -0.00053336 -0.00072385 -0.00059051 9.2457e+05 2024-05-09 01:02:30,080 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.156713 Performance: 67.591 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:02:36,104 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 79.658 -26908 8730.7 -35638 -35638 -3.8097e-05 -0.00040002 -0.00062861 9.2476e+05 2024-05-09 01:02:51,686 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.149917 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:02:58,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 80.722 -26823 8847.2 -35671 -35671 -0.00057622 -0.00030478 -0.00080957 9.2497e+05 2024-05-09 01:03:14,270 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.154178 Performance: 67.595 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:03:20,559 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 80.175 -26927 8787.3 -35714 -35714 -0.00063813 -0.00047622 -0.00026668 9.2522e+05 2024-05-09 01:03:36,348 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.149903 Performance: 67.597 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:03:41,974 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 79.988 -26818 8766.8 -35585 -35585 -0.00049527 -0.00036193 -0.00068575 9.2543e+05 2024-05-09 01:03:58,026 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.150214 Performance: 67.600 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:04:02,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 79.897 -26864 8756.8 -35621 -35621 -0.00047622 -0.00038097 -0.00041907 9.2565e+05 2024-05-09 01:04:19,782 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.159262 Performance: 67.602 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:04:25,619 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 81.219 -26735 8901.7 -35636 -35636 -0.00019049 -0.00053336 -0.00057146 9.2585e+05 2024-05-09 01:04:41,474 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.157285 Performance: 67.604 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:04:47,918 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 80.916 -26948 8868.5 -35817 -35817 -0.00020954 -0.00020954 -0.00084767 9.2612e+05 2024-05-09 01:05:03,995 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.153061 Performance: 67.606 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:05:10,933 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 80.234 -27051 8793.7 -35844 -35844 -0.00038097 -0.00053336 -0.00020954 9.263e+05 2024-05-09 01:05:26,997 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.162245 Performance: 67.608 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:05:31,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 80.652 -27062 8839.6 -35902 -35902 -0.00026668 -0.00011429 -0.0003524 9.2647e+05 2024-05-09 01:05:49,611 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.163816 Performance: 67.609 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:05:55,374 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 78.559 -27226 8610.2 -35837 -35837 -0.0003143 -0.00060956 -0.00022858 9.2667e+05 2024-05-09 01:06:11,139 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.157572 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:06:16,573 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 79.732 -27108 8738.8 -35847 -35847 -0.00045717 -0.00043812 -0.00069528 9.2686e+05 2024-05-09 01:06:33,762 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.151225 Performance: 67.614 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:06:41,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 79.481 -27023 8711.2 -35734 -35734 -0.00014287 -0.00026668 -0.00015239 9.2706e+05 2024-05-09 01:06:57,272 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.154456 Performance: 67.615 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:07:01,599 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 80.07 -26902 8775.8 -35678 -35678 -0.00026668 -0.00041907 -0.00068575 9.2726e+05 2024-05-09 01:07:18,122 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.158451 Performance: 67.618 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:07:25,039 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 80.343 -26904 8805.7 -35710 -35710 -0.00038097 -0.00060003 -0.00053336 9.2746e+05 2024-05-09 01:07:40,179 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.143732 Performance: 67.620 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:07:45,731 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 80.285 -27002 8799.3 -35802 -35802 -0.00024763 -0.00068575 -0.00090481 9.2765e+05 2024-05-09 01:08:00,888 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.154999 Performance: 67.623 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:08:08,331 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 80.282 -27044 8799 -35843 -35843 -0.00026668 -0.00048574 -0.00041907 9.2787e+05 2024-05-09 01:08:23,733 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.162640 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:08:31,052 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 79.69 -26946 8734.1 -35680 -35680 -0.00028573 -0.00030478 -0.00059051 9.2814e+05 2024-05-09 01:08:46,949 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.152133 Performance: 67.626 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:08:53,327 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 80.516 -26936 8824.7 -35761 -35761 -0.00040002 -0.00038097 -0.00041907 9.2833e+05 2024-05-09 01:09:09,542 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.165095 Performance: 67.628 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:09:15,585 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 80.857 -26837 8862 -35699 -35699 -0.00063813 -0.00038097 -0.00057146 9.2859e+05 2024-05-09 01:09:30,603 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.162818 Performance: 67.630 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:09:36,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 80.478 -27008 8820.5 -35829 -35829 -0.00045717 -0.00036193 -0.00011429 9.2878e+05 2024-05-09 01:09:52,558 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.156526 Performance: 67.633 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:09:58,172 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 80.285 -26978 8799.4 -35778 -35778 -0.00047622 -0.00038097 -0.0006048 9.2899e+05 2024-05-09 01:10:13,330 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.158909 Performance: 67.636 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:10:19,846 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 80.462 -26901 8818.7 -35720 -35720 -0.00036193 -0.00044764 -0.00061908 9.2921e+05 2024-05-09 01:10:35,352 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.143130 Performance: 67.638 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:10:41,271 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 80.234 -26796 8793.7 -35590 -35590 -0.00027621 -0.00022858 -0.00072385 9.2948e+05 2024-05-09 01:10:57,049 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.154738 Performance: 67.640 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:11:03,424 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 80.718 -26804 8846.8 -35651 -35651 -0.00038097 -0.00015239 -0.0003143 9.2965e+05 2024-05-09 01:11:18,769 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.159944 Performance: 67.642 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 01:11:25,343 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 79.862 -26846 8753 -35599 -35599 -0.00049527 -0.00032383 -0.00072385 9.299e+05 2024-05-09 01:11:40,405 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.151811 Performance: 67.645 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 01:11:45,394 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 80.547 -27023 8828.1 -35851 -35851 -0.00083814 -7.6195e-05 -0.00051431 9.3007e+05 2024-05-09 01:12:01,650 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.154430 Performance: 67.647 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 01:12:08,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 80.896 -26795 8866.3 -35661 -35661 -0.00046669 -0.0007429 -0.00064766 9.3027e+05 2024-05-09 01:12:25,869 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.173621 Performance: 67.648 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 01:13:20,515 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 80.409 -26833 8812.9 -35646 -35646 -0.00045717 -0.00043812 -0.00055241 9.3044e+05 2024-05-09 01:13:43,969 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.160383 Performance: 67.616 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:14:23,499 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 79.628 -26963 8727.3 -35690 -35690 -0.00041907 -0.00041907 1.9049e-05 9.3068e+05 2024-05-09 01:14:39,636 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.157613 Performance: 67.598 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 01:15:30,229 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 79.164 -26974 8676.5 -35650 -35650 -0.00029525 -0.00030478 -3.8097e-05 9.3087e+05 2024-05-09 01:15:45,592 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.154322 Performance: 67.573 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:16:44,931 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 78.65 -26924 8620.1 -35544 -35544 -0.00041907 -0.00045717 -0.00034288 9.3112e+05 2024-05-09 01:17:00,355 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.149266 Performance: 67.544 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 01:18:01,023 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 79.237 -27065 8684.5 -35750 -35750 -0.00026668 -0.0004286 -0.00068575 9.3128e+05 2024-05-09 01:18:16,161 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.155359 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:19:03,464 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 79.148 -26957 8674.8 -35632 -35632 -0.00050479 -0.00024763 -0.00046669 9.3153e+05 2024-05-09 01:19:34,535 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.157341 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 01:21:11,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 80.095 -26889 8778.5 -35668 -35668 -0.00033335 -0.00062861 -0.00054289 9.3175e+05 2024-05-09 01:21:29,079 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.156799 Performance: 67.428 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 01:22:53,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 78.68 -26980 8623.4 -35603 -35603 -0.00041907 -0.00045717 -0.00068575 9.3196e+05 2024-05-09 01:23:08,522 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.141110 Performance: 67.383 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 01:23:38,469 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 80.536 -26803 8826.8 -35630 -35630 -0.00013334 -0.00060956 -3.8097e-05 9.3222e+05 2024-05-09 01:24:05,706 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.172139 Performance: 67.364 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 01:24:59,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 80.715 -26945 8846.4 -35792 -35792 -0.00043812 -0.00032383 -5.7146e-05 9.3243e+05 2024-05-09 01:25:26,558 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.140076 Performance: 67.331 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 01:27:30,374 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 80.344 -26897 8805.8 -35703 -35703 -0.0004286 -0.00014287 -0.00010001 9.3271e+05 2024-05-09 01:28:06,600 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.139128 Performance: 67.251 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 01:29:40,427 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 80.415 -26980 8813.6 -35793 -35793 -0.00041907 -0.00053336 -0.00057146 9.3293e+05 2024-05-09 01:29:56,645 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.141643 Performance: 67.200 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 01:31:12,301 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 80.08 -27020 8776.9 -35797 -35797 -0.00040002 -0.00055241 -0.00045717 9.3312e+05 2024-05-09 01:31:27,183 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.140053 Performance: 67.161 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 01:32:44,705 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 80.361 -26917 8807.7 -35724 -35724 -0.00040955 -0.00020954 -0.00054289 9.3332e+05 2024-05-09 01:33:16,337 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.133620 Performance: 67.112 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 01:34:33,116 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 80.153 -26850 8784.9 -35635 -35635 -0.00049527 -0.00076195 -0.00043812 9.3356e+05 2024-05-09 01:34:47,713 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.151195 Performance: 67.073 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 01:35:35,032 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 79.822 -27081 8748.5 -35830 -35830 -0.00055241 -0.00051431 -0.00047622 9.3372e+05 2024-05-09 01:35:49,736 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.149595 Performance: 67.051 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 01:36:22,355 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 80.242 -27020 8794.7 -35815 -35815 -0.00023811 -0.00046193 -0.0006667 9.3397e+05 2024-05-09 01:36:37,081 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.145545 Performance: 67.038 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 01:37:18,388 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 80.538 -26971 8827.1 -35798 -35798 -0.00057146 -0.00045717 -0.00041907 9.3416e+05 2024-05-09 01:37:33,189 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.150206 Performance: 67.020 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 01:38:04,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 79.364 -26985 8698.4 -35684 -35684 -0.00049527 -0.00033335 -0.00019049 9.3441e+05 2024-05-09 01:38:46,922 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.149816 Performance: 66.992 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 01:39:11,268 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 79.467 -27080 8709.7 -35790 -35790 -0.00040002 -0.00050003 -0.00011429 9.3463e+05 2024-05-09 01:39:26,032 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.144354 Performance: 66.984 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 01:40:42,145 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 79.767 -26953 8742.6 -35695 -35695 -0.00068575 -0.00038097 -0.00072385 9.3487e+05 2024-05-09 01:41:22,731 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.151311 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 01:42:13,607 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 79.345 -27166 8696.3 -35862 -35862 -0.00030478 -0.00032383 -0.00026668 9.3504e+05 2024-05-09 01:42:29,890 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.143063 Performance: 66.905 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 01:43:04,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 79.947 -27102 8762.3 -35864 -35864 -0.00034288 -0.00044764 -0.00049527 9.3528e+05 2024-05-09 01:43:21,231 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.167811 Performance: 66.890 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 01:44:00,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 79.606 -27113 8725 -35838 -35838 -0.00014287 -0.00026668 -0.00045717 9.3547e+05 2024-05-09 01:44:17,874 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.160769 Performance: 66.872 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 01:44:40,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 81.464 -26802 8928.6 -35730 -35730 -0.00034288 -0.00051431 -0.0007429 9.3577e+05 2024-05-09 01:44:56,008 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.154083 Performance: 66.865 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:45:53,130 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 79.738 -27075 8739.4 -35815 -35815 -0.00036193 -0.00045717 -0.00028573 9.3594e+05 2024-05-09 01:46:09,873 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.150877 Performance: 66.837 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:46:48,196 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 80.941 -26734 8871.2 -35605 -35605 -0.00040002 -0.00041431 -0.00038097 9.3618e+05 2024-05-09 01:47:04,345 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.148361 Performance: 66.820 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:47:09,237 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 80.158 -26994 8785.5 -35780 -35780 -0.00049527 -0.00033335 -0.00047622 9.364e+05 2024-05-09 01:47:33,355 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.161382 Performance: 66.818 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:47:41,757 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 79.147 -27038 8674.6 -35713 -35713 -0.00023811 -0.00017144 -0.00073337 9.366e+05 2024-05-09 01:47:57,675 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.164085 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:48:04,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 79.822 -27005 8748.6 -35753 -35753 -0.00076195 -0.00051431 -0.00015239 9.3684e+05 2024-05-09 01:48:20,607 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.169585 Performance: 66.820 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:48:27,784 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 80.712 -26810 8846.1 -35656 -35656 -0.00043812 -0.00045717 -0.00076195 9.3707e+05 2024-05-09 01:48:43,267 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.168915 Performance: 66.822 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:48:51,525 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 80.195 -27092 8789.4 -35881 -35881 -0.00068575 -0.00042383 -0.00026192 9.3723e+05 2024-05-09 01:49:06,841 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.160760 Performance: 66.824 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:49:12,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 79.288 -26979 8690.1 -35669 -35669 -0.00044764 -0.00041907 -0.00069528 9.3748e+05 2024-05-09 01:49:28,575 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.156037 Performance: 66.826 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:49:36,170 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 79.25 -27212 8685.9 -35898 -35898 -0.00055241 -0.00022858 -0.00041907 9.3762e+05 2024-05-09 01:49:51,846 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.151435 Performance: 66.828 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:49:59,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 80.53 -26887 8826.2 -35713 -35713 -0.00047622 -0.00032383 -0.00037621 9.3791e+05 2024-05-09 01:50:15,392 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.167791 Performance: 66.829 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 01:50:21,662 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 80.805 -26864 8856.3 -35720 -35720 -0.00038097 -0.00044764 -0.00049527 9.3809e+05 2024-05-09 01:50:36,257 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.157225 Performance: 66.832 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:50:42,145 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 79.711 -27156 8736.4 -35892 -35892 -0.00030478 -0.00039526 -0.00026668 9.3833e+05 2024-05-09 01:50:57,611 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.156593 Performance: 66.835 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:51:03,576 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 79.751 -27056 8740.8 -35797 -35797 -0.00048574 -0.00045717 -0.00057146 9.3857e+05 2024-05-09 01:51:18,955 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.161303 Performance: 66.837 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:51:24,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 81.359 -27050 8917 -35967 -35967 -0.00044764 -0.00036193 -0.00049527 9.3879e+05 2024-05-09 01:51:39,503 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.158085 Performance: 66.840 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:51:46,298 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 79.916 -26889 8758.9 -35648 -35648 -0.0003524 -0.00038097 -0.00053336 9.39e+05 2024-05-09 01:52:01,509 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.151549 Performance: 66.843 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:52:12,600 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 82.078 -27013 8995.9 -36009 -36009 -3.8097e-05 -0.00017144 -0.00026668 9.3918e+05 2024-05-09 01:52:27,597 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.162836 Performance: 66.842 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:52:37,438 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 78.889 -27078 8646.3 -35724 -35724 -0.00028573 -0.00036193 -0.00051431 9.3944e+05 2024-05-09 01:52:53,625 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.155633 Performance: 66.842 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:53:00,067 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 80.777 -26965 8853.2 -35818 -35818 -0.00051431 -0.00055241 -0.00079052 9.3962e+05 2024-05-09 01:53:15,273 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.159689 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:53:27,529 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 78.777 -27139 8634.1 -35773 -35773 -0.00015239 -0.00053336 -0.00064766 9.3985e+05 2024-05-09 01:53:42,977 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.158645 Performance: 66.844 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:53:50,135 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 79.923 -26905 8759.6 -35665 -35665 -0.00013334 -0.00040002 -0.00083814 9.4008e+05 2024-05-09 01:54:05,436 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.158943 Performance: 66.846 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:54:10,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 80.44 -26918 8816.3 -35734 -35734 -0.00060956 -0.00045717 -0.00025716 9.403e+05 2024-05-09 01:54:28,333 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.153332 Performance: 66.847 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:54:32,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 80.388 -26905 8810.6 -35716 -35716 -0.00011429 -0.00062861 -0.00062861 9.4049e+05 2024-05-09 01:54:51,491 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.158372 Performance: 66.849 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:54:57,710 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 79.417 -26965 8704.2 -35669 -35669 -0.00032383 -0.0007048 -0.00049527 9.4072e+05 2024-05-09 01:55:12,904 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.151606 Performance: 66.852 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:55:21,113 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 79.809 -26901 8747.1 -35648 -35648 -1.9049e-05 -0.00015239 -0.0003905 9.4095e+05 2024-05-09 01:55:36,638 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.156093 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:55:42,228 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 80.23 -26932 8793.3 -35725 -35725 -0.00062861 -0.00022858 -0.00059051 9.4111e+05 2024-05-09 01:55:57,834 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.150793 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:56:09,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 80.628 -27096 8836.9 -35933 -35933 -0.00038097 -0.00040002 -0.00013334 9.4132e+05 2024-05-09 01:56:24,446 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.152776 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:56:44,604 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 79.661 -27085 8730.9 -35816 -35816 -0.00045717 0 -0.00055241 9.4153e+05 2024-05-09 01:57:00,338 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.157082 Performance: 66.849 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:57:19,380 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 80.496 -26930 8822.5 -35753 -35753 -0.00034288 -0.00055241 -7.6195e-05 9.4175e+05 2024-05-09 01:57:34,475 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.147434 Performance: 66.844 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:57:44,313 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 80.375 -26861 8809.2 -35670 -35670 -0.00028097 -0.00050955 -0.00047622 9.4201e+05 2024-05-09 01:57:59,927 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.151507 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:58:11,472 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 80.283 -27049 8799.1 -35848 -35848 -0.00034288 -0.00057146 -0.00043336 9.4217e+05 2024-05-09 01:58:27,013 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.149430 Performance: 66.844 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:58:34,103 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 79.753 -27090 8741 -35831 -35831 -0.00026668 -0.00024763 -0.00040002 9.4241e+05 2024-05-09 01:58:49,639 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.150341 Performance: 66.846 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 01:58:56,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 79.157 -27024 8675.7 -35700 -35700 -0.00030478 -0.00053336 -0.00049527 9.4262e+05 2024-05-09 01:59:11,616 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.145156 Performance: 66.848 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:59:18,006 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 79.758 -26958 8741.6 -35700 -35700 -0.00055241 -0.00034288 -3.8097e-05 9.4285e+05 2024-05-09 01:59:33,915 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.153195 Performance: 66.850 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 01:59:41,541 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 79.68 -27156 8733 -35889 -35889 -0.00038097 -0.00043812 -0.00061908 9.43e+05 2024-05-09 01:59:57,484 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.156341 Performance: 66.852 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:00:01,672 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 79.487 -26916 8711.9 -35628 -35628 -0.00046669 -0.00045717 -0.00028573 9.4324e+05 2024-05-09 02:00:20,192 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.161790 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:00:30,191 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 79.701 -26976 8735.4 -35712 -35712 -0.00034288 -0.00047622 -0.0003905 9.4344e+05 2024-05-09 02:00:46,166 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.163116 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:00:51,488 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 79.118 -27056 8671.4 -35728 -35728 -0.00029525 -0.00045717 -0.00049527 9.4363e+05 2024-05-09 02:01:09,518 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.155912 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:01:15,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 80.859 -26765 8862.2 -35628 -35628 -0.00049527 -0.00041907 -0.00081909 9.4388e+05 2024-05-09 02:01:32,422 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.148496 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:01:39,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 80.308 -26973 8801.9 -35775 -35775 -0.00041907 -0.00045717 -7.6195e-05 9.4408e+05 2024-05-09 02:01:56,325 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.146189 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:02:03,667 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 80.282 -27092 8799 -35891 -35891 -0.00053336 -7.6195e-05 -0.00077623 9.443e+05 2024-05-09 02:02:19,890 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.154133 Performance: 66.859 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:02:27,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 80.682 -26864 8842.9 -35707 -35707 -0.00045717 -0.00038097 -0.00047622 9.4451e+05 2024-05-09 02:02:43,075 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.146927 Performance: 66.860 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:03:22,891 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 79.26 -27164 8687 -35851 -35851 -0.00045717 -0.00040002 -0.00087624 9.4467e+05 2024-05-09 02:03:38,373 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.174268 Performance: 66.843 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:03:49,742 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 80.029 -26655 8771.3 -35427 -35427 -0.00026668 -0.00056194 -0.00062861 9.4498e+05 2024-05-09 02:04:22,626 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.160940 Performance: 66.833 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:04:30,361 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 80.135 -26885 8782.8 -35668 -35668 -0.00011429 -0.0004905 -0.00024763 9.4519e+05 2024-05-09 02:04:46,624 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.162361 Performance: 66.834 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:05:00,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 79.883 -26869 8755.3 -35624 -35624 -0.00028573 -0.00037621 -0.00026668 9.4542e+05 2024-05-09 02:05:15,985 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.161938 Performance: 66.832 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:05:35,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 81.004 -26929 8878.2 -35807 -35807 -0.00053336 -0.00057146 -0.00028573 9.4562e+05 2024-05-09 02:05:51,099 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.151010 Performance: 66.826 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:06:06,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 80.056 -27032 8774.2 -35806 -35806 -0.00036669 -0.00034288 -0.00019049 9.4584e+05 2024-05-09 02:06:21,938 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.152041 Performance: 66.823 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:06:32,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 79.435 -27015 8706.1 -35721 -35721 -0.00032383 -0.00022858 -0.00057146 9.4607e+05 2024-05-09 02:06:50,233 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.156614 Performance: 66.822 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:06:57,487 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 80.415 -26961 8813.6 -35774 -35774 -0.00068575 -0.00055241 -0.00056194 9.4629e+05 2024-05-09 02:07:12,487 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.155879 Performance: 66.824 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:07:20,645 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 79.278 -26923 8689 -35612 -35612 -0.00059051 -0.00043812 -0.00062861 9.465e+05 2024-05-09 02:07:35,657 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.171681 Performance: 66.825 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:07:40,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 80.438 -26953 8816.2 -35769 -35769 -0.00059051 -0.00036193 -0.00064766 9.4672e+05 2024-05-09 02:07:57,495 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.148251 Performance: 66.828 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:08:06,937 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 80.551 -26727 8828.4 -35555 -35555 -0.00075242 -0.00049527 -0.00022858 9.4692e+05 2024-05-09 02:08:21,890 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.148916 Performance: 66.829 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:08:33,699 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 80.115 -27109 8780.7 -35890 -35890 -0.00040955 -0.00045717 -0.00080005 9.4709e+05 2024-05-09 02:08:49,117 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.155793 Performance: 66.828 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:08:55,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 78.596 -27108 8614.2 -35722 -35722 -0.00049527 -0.00045717 -0.00048574 9.4736e+05 2024-05-09 02:09:10,673 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.154156 Performance: 66.830 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-09 02:09:17,210 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 80.779 -26891 8853.5 -35745 -35745 -0.00057146 -0.0003524 -0.00020001 9.4752e+05 2024-05-09 02:09:32,906 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.153936 Performance: 66.833 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:09:36,688 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 79.691 -27088 8734.2 -35822 -35822 -0.00030478 -0.00032383 -0.0007429 9.4773e+05 2024-05-09 02:09:55,697 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.183447 Performance: 66.834 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:10:04,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 80.281 -26770 8798.9 -35569 -35569 -0.00048574 -0.00034288 -0.00064766 9.4802e+05 2024-05-09 02:10:19,819 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.145677 Performance: 66.835 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:10:24,290 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 80.766 -26904 8852 -35756 -35756 -0.00015239 -0.00028573 -0.00054765 9.4825e+05 2024-05-09 02:10:41,326 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.152383 Performance: 66.838 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:10:47,898 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 79.911 -26995 8758.3 -35753 -35753 -0.00043812 -0.00034288 -0.00060956 9.4845e+05 2024-05-09 02:11:03,329 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.148190 Performance: 66.840 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:11:10,967 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 80.481 -27064 8820.8 -35885 -35885 -0.00037145 -0.00045717 -0.00032383 9.4865e+05 2024-05-09 02:11:27,660 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.139994 Performance: 66.841 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:11:35,563 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 80.865 -26868 8862.9 -35731 -35731 -0.00038097 -0.00063813 -0.00030954 9.489e+05 2024-05-09 02:11:51,042 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.147403 Performance: 66.842 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:11:56,071 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 80.597 -26834 8833.5 -35668 -35668 -7.6195e-05 -0.00038097 -0.00037145 9.4909e+05 2024-05-09 02:12:13,061 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.157756 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:12:19,281 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 78.628 -27179 8617.7 -35797 -35797 -0.00050479 -0.00029525 -0.00017144 9.4931e+05 2024-05-09 02:12:35,266 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.159119 Performance: 66.847 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-09 02:12:41,456 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 79.014 -27226 8660 -35886 -35886 -0.0003905 -0.00023811 -0.00091434 9.4947e+05 2024-05-09 02:12:57,333 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.158167 Performance: 66.849 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:13:03,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 79.909 -27112 8758.1 -35870 -35870 -0.00037621 -7.6195e-05 -0.00072385 9.4974e+05 2024-05-09 02:13:19,452 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.166223 Performance: 66.851 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:13:26,236 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 79.956 -27163 8763.3 -35926 -35926 -0.00037145 -0.00034288 -0.0004286 9.4994e+05 2024-05-09 02:13:41,607 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.162049 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:13:47,970 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 79.268 -27104 8687.8 -35791 -35791 -0.00013334 -0.00036193 -0.00047622 9.5017e+05 2024-05-09 02:14:05,581 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.165964 Performance: 66.854 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:14:13,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 80.184 -26905 8788.3 -35693 -35693 -0.00030478 -0.00055241 -0.00064766 9.5045e+05 2024-05-09 02:14:30,496 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.156867 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:14:39,180 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 81.09 -27090 8887.5 -35978 -35978 -0.00047622 -0.00040002 -0.00060956 9.5069e+05 2024-05-09 02:14:55,236 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.155657 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:15:01,698 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 79.017 -27148 8660.3 -35809 -35809 -0.00024763 -0.00041669 -0.00017144 9.5091e+05 2024-05-09 02:15:16,877 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.143601 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:15:21,999 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 78.723 -27021 8628.1 -35649 -35649 -0.00060003 -0.00033811 -0.0003524 9.5113e+05 2024-05-09 02:15:38,688 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.154904 Performance: 66.860 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:15:46,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 79.74 -27136 8739.6 -35876 -35876 -0.00040002 -0.00058099 -0.00079052 9.5133e+05 2024-05-09 02:16:01,713 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.164911 Performance: 66.862 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:16:06,362 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 78.344 -26954 8586.6 -35541 -35541 -0.00023811 -0.00049527 -0.00030478 9.516e+05 2024-05-09 02:16:24,882 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.152171 Performance: 66.864 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:16:35,900 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 79.987 -26905 8766.6 -35671 -35671 -0.00034764 -0.00045717 -0.0007429 9.5175e+05 2024-05-09 02:16:51,907 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.149423 Performance: 66.863 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:17:01,771 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 79.681 -27092 8733.2 -35826 -35826 -0.00053336 -0.00022858 -0.00049527 9.5193e+05 2024-05-09 02:17:17,442 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.156042 Performance: 66.863 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:17:24,556 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 78.647 -26953 8619.8 -35573 -35573 -0.00037145 -0.00052384 -0.00013334 9.5219e+05 2024-05-09 02:17:40,587 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.155195 Performance: 66.865 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-09 02:17:46,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 80.963 -26918 8873.6 -35792 -35792 -0.00053336 -0.00076195 -0.000781 9.5239e+05 2024-05-09 02:18:02,994 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.151895 Performance: 66.867 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:18:10,041 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 80.508 -26956 8823.8 -35780 -35780 -0.00041907 -0.0002524 -0.0007429 9.526e+05 2024-05-09 02:18:25,608 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.169840 Performance: 66.868 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:18:32,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 79.812 -27079 8747.5 -35827 -35827 -0.00036193 -0.00053336 -3.8097e-05 9.5279e+05 2024-05-09 02:18:48,373 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.148920 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:18:56,797 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 80.313 -27079 8802.4 -35881 -35881 -0.00041907 -0.00058099 -0.00040955 9.5299e+05 2024-05-09 02:19:12,604 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.147435 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:19:19,708 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 79.845 -26827 8751.2 -35578 -35578 -0.00062861 -0.00041907 -5.7146e-05 9.5326e+05 2024-05-09 02:19:35,382 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.150737 Performance: 66.873 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:19:42,001 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 80.817 -26960 8857.7 -35817 -35817 -0.00043812 -0.00060956 -0.00080005 9.5343e+05 2024-05-09 02:19:57,467 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.138658 Performance: 66.875 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:20:02,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 81.04 -26979 8882.1 -35861 -35861 -0.00037145 -0.00051431 -0.00051431 9.5364e+05 2024-05-09 02:20:19,091 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.151510 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:20:25,120 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 79.763 -26946 8742.2 -35688 -35688 0.00026668 -0.00055241 -0.00059051 9.5385e+05 2024-05-09 02:20:39,765 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.155635 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:20:46,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 79.648 -26977 8729.5 -35706 -35706 -0.00019049 -0.00057146 -0.00076195 9.5408e+05 2024-05-09 02:21:02,382 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.150274 Performance: 66.882 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:21:11,103 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 79.179 -27133 8678.1 -35811 -35811 -7.6195e-05 -0.00045717 -0.00047622 9.5425e+05 2024-05-09 02:21:26,563 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.152940 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:21:32,952 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 79.246 -26979 8685.4 -35664 -35664 -0.00026668 -0.00073337 -0.00026668 9.5448e+05 2024-05-09 02:21:48,601 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.142839 Performance: 66.886 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:21:57,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 80.361 -26969 8807.7 -35777 -35777 -0.0003143 -0.00052384 -0.00055241 9.5468e+05 2024-05-09 02:22:16,053 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.152092 Performance: 66.885 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:22:29,121 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 79.511 -27059 8714.5 -35774 -35774 -3.8097e-05 -0.00063813 -0.0004286 9.5491e+05 2024-05-09 02:22:44,846 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.165266 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:23:14,561 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 80.509 -26973 8823.9 -35797 -35797 -0.00041907 -0.00060003 -0.00019049 9.5511e+05 2024-05-09 02:23:30,181 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.160234 Performance: 66.872 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:23:36,636 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 80.753 -26853 8850.6 -35704 -35704 -0.00026668 -0.00057146 -0.0007429 9.5535e+05 2024-05-09 02:23:51,819 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.165058 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:24:16,912 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 79.856 -26942 8752.3 -35694 -35694 -0.00038097 -0.00060956 -0.0006667 9.5556e+05 2024-05-09 02:24:32,714 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.159603 Performance: 66.865 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:24:39,175 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 78.803 -27032 8636.9 -35669 -35669 -0.00040002 -0.00049527 -0.00038097 9.5574e+05 2024-05-09 02:24:54,167 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.153609 Performance: 66.868 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:25:04,027 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 79.561 -27016 8720 -35736 -35736 -0.00053336 -0.00041907 -0.00080005 9.5598e+05 2024-05-09 02:25:19,402 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.159878 Performance: 66.868 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:25:28,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 80.189 -26983 8788.8 -35772 -35772 -0.00027621 -0.00038097 -7.6195e-05 9.5625e+05 2024-05-09 02:25:43,339 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.156269 Performance: 66.869 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:25:51,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 79.438 -26864 8706.5 -35570 -35570 -0.00053336 -0.000781 -0.00057146 9.5644e+05 2024-05-09 02:26:06,242 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.163189 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:26:12,153 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 79.37 -26958 8699.1 -35657 -35657 -0.00036193 -0.00041907 -0.00053336 9.5666e+05 2024-05-09 02:26:27,207 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.156560 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:26:33,224 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 79.557 -27124 8719.6 -35843 -35843 -0.00022858 -0.00030478 -0.00081909 9.5688e+05 2024-05-09 02:26:50,600 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.156211 Performance: 66.875 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:26:56,937 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 79.656 -27049 8730.4 -35780 -35780 -0.00034288 -0.0007048 -0.00036669 9.5707e+05 2024-05-09 02:27:12,638 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.156544 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:27:19,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 79.688 -27084 8733.9 -35818 -35818 -5.7146e-05 -0.00047622 -0.0007048 9.5726e+05 2024-05-09 02:27:34,694 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.161261 Performance: 66.880 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:27:42,180 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 79.882 -26961 8755.2 -35716 -35716 -0.00045717 -0.00023335 -0.00026668 9.5749e+05 2024-05-09 02:27:57,574 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.162001 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:28:06,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 79.125 -26979 8672.2 -35651 -35651 0.0004286 -0.00053336 -0.00049527 9.5771e+05 2024-05-09 02:28:21,767 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.152213 Performance: 66.882 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:28:34,005 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 81.033 -26866 8881.3 -35748 -35748 -0.00033335 -0.00057146 -0.00059051 9.5797e+05 2024-05-09 02:28:48,911 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.149970 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:29:00,392 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 79.618 -26845 8726.2 -35571 -35571 -0.00043812 -0.00049527 -0.00036193 9.5815e+05 2024-05-09 02:29:16,534 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.138769 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:29:24,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 79.495 -27087 8712.8 -35800 -35800 -0.00064766 -0.00043812 -3.8097e-05 9.5836e+05 2024-05-09 02:29:38,758 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.133349 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:29:56,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 80.475 -26899 8820.2 -35720 -35720 -0.00080005 -0.00072385 -0.00051431 9.5858e+05 2024-05-09 02:30:12,540 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.137844 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:30:21,221 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 79.736 -27101 8739.2 -35841 -35841 -0.00016668 -0.00049527 -0.00038097 9.5875e+05 2024-05-09 02:30:36,975 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.141407 Performance: 66.879 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:30:45,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 80.015 -26977 8769.7 -35747 -35747 -0.00030478 -0.00059051 -0.00071909 9.59e+05 2024-05-09 02:31:01,305 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.155087 Performance: 66.880 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:31:07,420 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 79.937 -26899 8761.2 -35660 -35660 -0.00036193 -0.00041907 -0.00036193 9.5922e+05 2024-05-09 02:31:23,434 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.147811 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:31:29,525 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 81.437 -26884 8925.6 -35809 -35809 -0.00024763 -0.00064766 -0.00051431 9.5944e+05 2024-05-09 02:31:45,739 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.185742 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:31:52,820 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 79.744 -26984 8740 -35724 -35724 -0.00038097 -0.00045717 -0.00064766 9.5967e+05 2024-05-09 02:32:08,819 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.163868 Performance: 66.885 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:32:25,176 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 79.643 -27004 8729 -35733 -35733 -0.00043812 -0.00034288 -3.8097e-05 9.5984e+05 2024-05-09 02:32:40,836 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.163125 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-09 02:32:48,844 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 79.942 -26750 8761.8 -35512 -35512 -0.00026668 -0.00032383 -0.00051431 9.6013e+05 2024-05-09 02:33:03,731 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.160532 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:33:09,899 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 79.179 -27057 8678.2 -35735 -35735 -0.00034288 -0.00034288 -0.00029525 9.603e+05 2024-05-09 02:33:25,009 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.167339 Performance: 66.886 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:33:30,151 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 80.944 -26723 8871.6 -35595 -35595 -0.00026668 -0.00044764 -0.00041907 9.6056e+05 2024-05-09 02:33:46,447 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.149613 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:33:54,270 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 81.107 -26954 8889.5 -35844 -35844 -0.00044764 -0.0006667 -0.00036193 9.6074e+05 2024-05-09 02:34:12,222 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.163395 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:34:32,767 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 80.358 -26875 8807.4 -35683 -35683 -0.00053336 -0.00068575 -0.00064766 9.6095e+05 2024-05-09 02:34:48,251 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.163711 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:34:55,790 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 80.455 -26932 8817.9 -35750 -35750 -0.00036193 0.00015239 3.8097e-05 9.6115e+05 2024-05-09 02:35:11,562 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.162416 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:35:17,949 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 79.014 -27328 8660 -35988 -35988 5.7146e-05 -0.00056194 -0.00011429 9.6135e+05 2024-05-09 02:35:32,852 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.155883 Performance: 66.887 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:35:38,640 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 79.162 -27152 8676.2 -35829 -35829 -0.00045717 -0.00030478 -0.00026668 9.616e+05 2024-05-09 02:35:55,241 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.165013 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:36:01,613 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 80.345 -26986 8805.9 -35792 -35792 -0.00043812 -0.00010477 -0.00068575 9.6182e+05 2024-05-09 02:36:16,165 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.157269 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:36:20,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 80.167 -27026 8786.4 -35813 -35813 -0.00060956 -0.00028573 -0.00086672 9.6204e+05 2024-05-09 02:36:37,998 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.157004 Performance: 66.894 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:36:44,235 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 79.572 -27007 8721.2 -35728 -35728 -0.00015715 -0.00049527 -0.00053336 9.6225e+05 2024-05-09 02:37:00,477 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.164265 Performance: 66.896 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:37:07,934 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 79.314 -27041 8692.9 -35734 -35734 -0.00022858 -0.00036193 -0.00034288 9.6244e+05 2024-05-09 02:37:22,888 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.150071 Performance: 66.898 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-09 02:37:29,054 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 80.022 -26963 8770.5 -35733 -35733 -0.00041907 -0.00036193 -0.00017144 9.6265e+05 2024-05-09 02:37:43,810 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.150448 Performance: 66.901 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:37:49,766 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 79.83 -26930 8749.5 -35680 -35680 -0.00053336 -0.00040955 -9.5243e-05 9.6292e+05 2024-05-09 02:38:04,840 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.154002 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:38:10,352 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 78.81 -27037 8637.7 -35674 -35674 -0.00022858 -0.00041907 -0.00041907 9.6311e+05 2024-05-09 02:38:25,562 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.145946 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:38:31,557 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 80.289 -26758 8799.8 -35558 -35558 -0.00034288 -0.00048574 -0.00052384 9.6339e+05 2024-05-09 02:38:47,445 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.141334 Performance: 66.909 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:38:53,550 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 80.512 -26932 8824.2 -35756 -35756 -0.00040478 -0.00059051 -0.00053336 9.636e+05 2024-05-09 02:39:09,157 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.150517 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:39:14,703 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 80.025 -26930 8770.8 -35701 -35701 -0.00049527 -0.00049527 -0.000781 9.6381e+05 2024-05-09 02:39:30,602 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.150701 Performance: 66.914 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:39:37,111 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 79.209 -27250 8681.5 -35932 -35932 -0.00049527 -0.00059051 -0.00081909 9.64e+05 2024-05-09 02:39:52,865 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.148528 Performance: 66.916 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-09 02:39:59,393 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 79.482 -27118 8711.3 -35829 -35829 -0.00064766 -0.00051431 -0.00022858 9.6427e+05 2024-05-09 02:40:14,725 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.151730 Performance: 66.918 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:40:19,945 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 80.354 -26718 8806.9 -35525 -35525 -0.00060956 -0.00040002 -0.00083814 9.645e+05 2024-05-09 02:40:35,719 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.190207 Performance: 66.921 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:40:43,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 79.555 -27002 8719.3 -35721 -35721 -0.00028573 -0.00030478 -0.00062861 9.647e+05 2024-05-09 02:40:59,672 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.162272 Performance: 66.922 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:41:06,746 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 78.92 -27105 8649.7 -35755 -35755 -7.6195e-05 -0.00041907 -0.0007048 9.6489e+05 2024-05-09 02:41:23,120 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.154371 Performance: 66.923 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:41:29,850 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 81.332 -26687 8914.1 -35601 -35601 -0.00043812 -0.00060956 -0.00045717 9.6511e+05 2024-05-09 02:41:45,967 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.158948 Performance: 66.925 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:41:52,240 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 79.398 -26932 8702.1 -35634 -35634 -3.8097e-05 -0.00040002 -0.00072385 9.6531e+05 2024-05-09 02:42:08,573 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.163702 Performance: 66.927 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:42:17,661 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 80.197 -27089 8789.7 -35878 -35878 -0.00034288 -0.00017144 -0.00077147 9.6552e+05 2024-05-09 02:42:33,397 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.157393 Performance: 66.927 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:42:40,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 79.11 -27339 8670.5 -36010 -36010 -0.00041431 -0.00045717 -0.0005286 9.6573e+05 2024-05-09 02:42:56,335 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.158195 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:43:07,807 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 80.15 -26963 8784.5 -35747 -35747 -0.00015239 -0.00040002 -0.0003905 9.6595e+05 2024-05-09 02:43:30,464 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.160963 Performance: 66.924 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:43:36,755 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 80.049 -26878 8773.4 -35651 -35651 -0.00015239 -0.00024763 -0.00038097 9.662e+05 2024-05-09 02:43:52,232 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.158601 Performance: 66.926 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:43:58,834 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 79.672 -26946 8732.1 -35678 -35678 -0.00026668 -0.00053336 -0.00057146 9.6641e+05 2024-05-09 02:44:14,704 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.151465 Performance: 66.928 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:44:21,370 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 79.586 -26895 8722.8 -35618 -35618 -0.00043812 -0.00053336 -0.00049527 9.6665e+05 2024-05-09 02:44:37,138 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.146107 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:44:44,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 79.911 -27034 8758.3 -35792 -35792 -0.00040955 -0.00065718 -0.00045717 9.6683e+05 2024-05-09 02:44:58,966 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.152594 Performance: 66.933 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-09 02:45:06,127 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 79.872 -27033 8754 -35787 -35787 -0.00045717 -0.00019049 -0.00015239 9.6707e+05 2024-05-09 02:45:21,280 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.151997 Performance: 66.935 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:45:30,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 78.584 -27168 8612.9 -35781 -35781 -0.00029525 -0.00040002 -0.00054289 9.6722e+05 2024-05-09 02:45:45,360 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.169764 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:45:51,838 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 80.1 -26912 8779 -35691 -35691 -0.00030478 -0.00024763 -0.00049527 9.6749e+05 2024-05-09 02:46:07,148 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.154336 Performance: 66.938 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:46:11,164 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 79.953 -26875 8762.9 -35638 -35638 -0.00038097 -0.00043812 -0.00051431 9.6769e+05 2024-05-09 02:46:28,119 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.156752 Performance: 66.941 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:46:35,056 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 79.407 -26997 8703.1 -35700 -35700 -0.00029525 -0.00057146 -0.00019049 9.679e+05 2024-05-09 02:46:57,499 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.158922 Performance: 66.939 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:47:04,366 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 80.16 -27044 8785.6 -35829 -35829 -0.00053336 -0.00043812 -0.00034288 9.6813e+05 2024-05-09 02:47:19,679 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.154560 Performance: 66.941 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:47:23,872 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 78.68 -27111 8623.4 -35735 -35735 -0.00032383 -0.00080005 -0.00072385 9.6837e+05 2024-05-09 02:47:41,323 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.151434 Performance: 66.943 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:47:48,456 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 80.917 -26795 8868.6 -35664 -35664 -0.00013334 -0.00026668 -0.00064766 9.6859e+05 2024-05-09 02:48:04,106 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.149793 Performance: 66.945 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-09 02:48:09,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 80.125 -26902 8781.8 -35684 -35684 -0.00053336 -0.00049527 -0.00013334 9.6878e+05 2024-05-09 02:48:25,102 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.151087 Performance: 66.948 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-09 02:48:30,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 79.75 -26902 8740.7 -35643 -35643 -0.00038097 -9.5243e-05 -0.00062861 9.6907e+05 2024-05-09 02:48:45,557 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.152634 Performance: 66.951 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-09 02:48:51,471 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 80.457 -26821 8818.2 -35639 -35639 -0.00048574 -0.00057146 -0.00065718 9.6931e+05 2024-05-09 02:49:06,802 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.144338 Performance: 66.953 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:49:13,758 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 79.726 -27028 8738.1 -35766 -35766 -0.00049527 -0.00079052 -0.00011429 9.6947e+05 2024-05-09 02:49:28,986 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.149673 Performance: 66.955 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:49:32,772 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 80.422 -26910 8814.4 -35725 -35725 -0.00049527 -0.00041907 -0.00029525 9.697e+05 2024-05-09 02:49:49,805 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.149397 Performance: 66.958 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:49:56,880 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 79.981 -27000 8766.1 -35766 -35766 -0.00028573 -0.00038097 -0.00051431 9.6989e+05 2024-05-09 02:50:12,288 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.150922 Performance: 66.960 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:50:18,512 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 79.972 -26931 8765 -35696 -35696 -0.0003905 -0.00068575 -0.00051431 9.7012e+05 2024-05-09 02:50:34,424 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.161671 Performance: 66.962 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:50:42,114 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 79.943 -27123 8761.8 -35885 -35885 -0.00057146 -0.00041907 -0.00060956 9.7033e+05 2024-05-09 02:50:57,849 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.163434 Performance: 66.964 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:51:03,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 80.429 -26880 8815.1 -35695 -35695 -0.0003524 -0.00049527 -0.00024763 9.706e+05 2024-05-09 02:51:19,602 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.157630 Performance: 66.966 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:51:27,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 80.022 -26865 8770.5 -35636 -35636 -0.00073337 -0.00060956 -0.00081909 9.7081e+05 2024-05-09 02:51:42,986 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.152049 Performance: 66.967 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-09 02:51:47,644 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 80.61 -26745 8834.9 -35579 -35579 -0.00036193 -0.00052384 -0.00036193 9.71e+05 2024-05-09 02:52:05,715 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.176499 Performance: 66.969 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:52:11,275 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 79.599 -26980 8724.1 -35704 -35704 0.00011429 -0.00026668 -0.00041907 9.7121e+05 2024-05-09 02:52:26,898 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.146026 Performance: 66.972 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:52:34,628 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 79.9 -26863 8757.1 -35621 -35621 -0.00062861 -0.00046669 -0.00041907 9.7147e+05 2024-05-09 02:52:50,313 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.149097 Performance: 66.973 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:52:55,914 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 79.917 -26881 8759 -35640 -35640 -0.00030478 -0.00030478 -0.00047622 9.7164e+05 2024-05-09 02:53:11,148 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.161296 Performance: 66.976 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:53:15,837 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 81.361 -26846 8917.3 -35763 -35763 -0.00030478 -0.00025716 -0.00017144 9.7186e+05 2024-05-09 02:53:31,352 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.157676 Performance: 66.979 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:53:37,377 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 79.768 -27122 8742.7 -35865 -35865 -0.00041907 -9.5243e-05 -0.00017144 9.7206e+05 2024-05-09 02:53:52,200 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.151428 Performance: 66.982 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:53:57,976 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 80.454 -27015 8817.8 -35833 -35833 -0.00053336 -0.00049527 -3.8097e-05 9.723e+05 2024-05-09 02:54:13,095 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.147137 Performance: 66.985 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-09 02:54:19,377 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 80.717 -26884 8846.7 -35730 -35730 -0.00030478 -0.00080005 -0.00058099 9.725e+05 2024-05-09 02:54:35,229 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.150256 Performance: 66.987 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:54:41,208 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 80.298 -26912 8800.8 -35712 -35712 -0.00015239 -0.00080957 -6.1908e-05 9.7272e+05 2024-05-09 02:54:56,931 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.162005 Performance: 66.989 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:55:05,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 80.285 -26867 8799.3 -35666 -35666 -0.00041907 -0.00051908 -0.00080005 9.7292e+05 2024-05-09 02:55:20,870 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.165167 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:55:26,694 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 79.374 -27115 8699.4 -35814 -35814 -0.00036193 -0.00050479 -3.8097e-05 9.7315e+05 2024-05-09 02:55:41,781 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.154503 Performance: 66.993 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:55:48,486 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 80.166 -26881 8786.3 -35667 -35667 0.00020001 -0.00046669 -0.00037145 9.7338e+05 2024-05-09 02:56:03,937 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.159935 Performance: 66.995 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:56:11,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 80.559 -26921 8829.3 -35751 -35751 8.5719e-05 -0.00043812 -0.00060003 9.7358e+05 2024-05-09 02:56:26,667 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.152757 Performance: 66.997 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:56:42,056 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 79.623 -27147 8726.8 -35874 -35874 -0.0004286 -0.00019049 -0.00053336 9.7378e+05 2024-05-09 02:56:57,514 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.159256 Performance: 66.994 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:57:04,526 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 79.883 -27047 8755.3 -35803 -35803 -0.00015239 -0.00041907 -0.00060956 9.74e+05 2024-05-09 02:57:19,698 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.161546 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:57:26,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 81.208 -26770 8900.5 -35670 -35670 -0.00036193 -0.00030954 -0.00049527 9.7425e+05 2024-05-09 02:57:41,470 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.164920 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:57:51,399 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 79.451 -27062 8707.9 -35770 -35770 -0.00030478 -0.00060956 -0.0006667 9.7449e+05 2024-05-09 02:58:06,042 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.153880 Performance: 66.999 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:58:10,315 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 81.3 -26955 8910.6 -35866 -35866 -0.00022858 -0.00049527 -0.00076195 9.7473e+05 2024-05-09 02:58:28,286 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.157083 Performance: 67.001 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-09 02:58:34,129 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 79.975 -27077 8765.4 -35843 -35843 -0.00041907 -0.00030478 -0.00079052 9.7494e+05 2024-05-09 02:58:49,588 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.155584 Performance: 67.003 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 02:58:56,985 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 80.138 -27133 8783.2 -35916 -35916 -0.00015239 -0.00073814 -0.0003905 9.7509e+05 2024-05-09 02:59:11,881 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.150600 Performance: 67.005 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 02:59:18,222 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 80.023 -26901 8770.7 -35672 -35672 -0.00033335 -0.0007429 -0.000781 9.753e+05 2024-05-09 02:59:33,690 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.157404 Performance: 67.008 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 02:59:39,403 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 79.927 -26883 8760.1 -35643 -35643 -0.00011429 -0.00040002 -0.00057146 9.7551e+05 2024-05-09 02:59:56,811 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.156551 Performance: 67.009 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:00:03,613 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 78.922 -26957 8649.9 -35607 -35607 -0.00034288 -0.00056194 -0.00028573 9.7576e+05 2024-05-09 03:00:19,393 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.158465 Performance: 67.011 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:00:24,379 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 80.269 -27105 8797.6 -35903 -35903 -0.00034288 -0.00059051 -0.00022858 9.7591e+05 2024-05-09 03:00:39,668 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.150000 Performance: 67.014 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:00:43,464 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 81.038 -26847 8881.9 -35729 -35729 -0.00041907 -0.00046669 -0.00064766 9.7616e+05 2024-05-09 03:01:00,931 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.156797 Performance: 67.017 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:01:08,001 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 80.497 -26812 8822.5 -35635 -35635 -0.00041907 -6.667e-05 -0.00015239 9.7637e+05 2024-05-09 03:01:23,719 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.150344 Performance: 67.018 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:01:31,688 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 78.693 -27192 8624.8 -35817 -35817 -0.00038097 -0.00034288 -0.00075242 9.7656e+05 2024-05-09 03:01:46,842 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.144542 Performance: 67.020 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-09 03:01:54,965 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 79.101 -26941 8669.5 -35611 -35611 -0.00025716 -0.00024763 -0.00086672 9.7683e+05 2024-05-09 03:02:10,496 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.139640 Performance: 67.021 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:02:17,507 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 79.764 -26977 8742.2 -35719 -35719 3.8097e-05 -0.00053336 -0.00053336 9.7701e+05 2024-05-09 03:02:32,911 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.136663 Performance: 67.023 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:02:38,361 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 79.313 -27129 8692.8 -35821 -35821 -0.00057146 -0.00091434 0 9.7722e+05 2024-05-09 03:02:54,194 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.142713 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:03:00,536 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 78.941 -27131 8652.1 -35783 -35783 -7.6195e-05 -0.0007048 -0.00017144 9.7742e+05 2024-05-09 03:03:16,506 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.148105 Performance: 67.028 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:03:22,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 80.072 -27195 8776 -35971 -35971 -0.00010477 -0.00050479 -0.00019049 9.7761e+05 2024-05-09 03:03:44,345 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.157427 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:03:54,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 80.107 -26890 8779.8 -35670 -35670 -0.00060003 -0.00047622 -0.000781 9.7784e+05 2024-05-09 03:04:10,340 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.150078 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:04:18,107 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 79.763 -26772 8742.1 -35514 -35514 -0.00045717 -0.00041907 -0.00049527 9.781e+05 2024-05-09 03:04:35,463 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.152381 Performance: 67.027 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:04:40,434 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 78.952 -27010 8653.2 -35663 -35663 5.7146e-05 -0.00056194 -0.00026668 9.7832e+05 2024-05-09 03:04:57,492 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.149048 Performance: 67.029 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:05:12,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 80.469 -26876 8819.5 -35695 -35695 -0.00053336 -0.00053336 -0.000781 9.7847e+05 2024-05-09 03:05:28,267 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.159817 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:05:34,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 80.462 -26746 8818.8 -35564 -35564 -0.00046669 -0.00011429 -0.00015239 9.7871e+05 2024-05-09 03:05:49,670 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.153667 Performance: 67.029 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:05:56,050 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 80.236 -26819 8794 -35613 -35613 -0.00028573 -0.00038097 -0.00018096 9.7892e+05 2024-05-09 03:06:11,781 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.154569 Performance: 67.031 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:06:18,575 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 80.495 -26812 8822.4 -35635 -35635 -0.0003524 -0.00083814 -0.00022382 9.7917e+05 2024-05-09 03:06:34,968 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.159447 Performance: 67.032 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:06:47,003 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 81.435 -26617 8925.4 -35543 -35543 -0.00080005 -0.00011429 -0.00068575 9.7941e+05 2024-05-09 03:07:02,645 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.153711 Performance: 67.031 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:07:08,251 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 81.139 -26851 8893 -35744 -35744 -0.00069528 -0.00049527 -0.00080005 9.796e+05 2024-05-09 03:07:25,806 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.166491 Performance: 67.032 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:07:31,782 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 80.653 -26820 8839.6 -35660 -35660 -0.00024763 -0.00015239 -5.7146e-05 9.7977e+05 2024-05-09 03:07:46,996 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.142293 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:07:57,328 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 81.899 -26759 8976.3 -35735 -35735 -0.00041907 -0.00047622 -0.00064766 9.8002e+05 2024-05-09 03:08:12,941 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.170825 Performance: 67.035 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:08:16,803 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 80.154 -26903 8785 -35688 -35688 -0.00028573 -0.00030002 -0.000781 9.8024e+05 2024-05-09 03:08:34,006 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.170386 Performance: 67.038 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-09 03:08:40,463 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 79.631 -27104 8727.7 -35832 -35832 -0.00034288 -0.00051431 -0.00020954 9.8046e+05 2024-05-09 03:08:55,730 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.189431 Performance: 67.040 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:09:03,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 80.34 -26955 8805.4 -35761 -35761 -0.00047622 -0.00083814 -0.00059051 9.8071e+05 2024-05-09 03:09:18,387 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.157515 Performance: 67.042 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:09:23,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 80.524 -26737 8825.5 -35563 -35563 -0.00038097 -0.00060956 -0.00057146 9.8097e+05 2024-05-09 03:09:39,368 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.166995 Performance: 67.044 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:09:44,823 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 80.386 -26981 8810.4 -35792 -35792 -0.00062861 -0.00063813 -0.00064766 9.8115e+05 2024-05-09 03:09:59,576 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.146935 Performance: 67.048 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:10:05,511 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 80.01 -26918 8769.2 -35687 -35687 -0.0003143 -0.00072385 -0.00022858 9.8138e+05 2024-05-09 03:10:20,417 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.161184 Performance: 67.050 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:10:25,665 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 79.85 -26968 8751.7 -35719 -35719 -0.00026668 -0.00080005 -0.00045717 9.8154e+05 2024-05-09 03:10:41,532 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.159122 Performance: 67.053 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:10:47,215 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 79.735 -26980 8739.1 -35719 -35719 -0.00036193 -0.00055241 -0.00036193 9.818e+05 2024-05-09 03:11:02,766 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.156099 Performance: 67.056 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:11:15,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 81.499 -26851 8932.4 -35783 -35783 -0.00038097 -0.00036193 -0.00018096 9.8196e+05 2024-05-09 03:11:31,365 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.156236 Performance: 67.054 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-09 03:11:37,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 78.568 -27204 8611.1 -35815 -35815 -0.00040002 -0.00087624 -0.00088576 9.8222e+05 2024-05-09 03:11:53,822 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.160743 Performance: 67.056 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:12:00,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 79.288 -27014 8690.1 -35704 -35704 -0.00050479 -0.00023811 -0.0003905 9.8246e+05 2024-05-09 03:12:15,663 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.181821 Performance: 67.058 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:12:21,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 79.507 -27166 8714.1 -35880 -35880 -0.00032383 -0.00080005 -0.00055241 9.8263e+05 2024-05-09 03:12:39,691 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.153718 Performance: 67.059 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:12:48,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 79.761 -26921 8742 -35663 -35663 -0.00023335 -0.00044764 -0.0003905 9.8284e+05 2024-05-09 03:13:04,252 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.146052 Performance: 67.060 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:13:10,876 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 80.901 -26892 8866.8 -35759 -35759 -0.0007048 -0.00083814 -0.0007048 9.8306e+05 2024-05-09 03:13:26,076 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.156632 Performance: 67.062 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:13:31,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 79.73 -26979 8738.6 -35717 -35717 -0.00073337 -0.00054289 -0.00041907 9.8326e+05 2024-05-09 03:13:50,279 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.158306 Performance: 67.063 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:13:57,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 80.326 -26941 8803.8 -35745 -35745 -0.00041907 -0.00049527 -0.00079052 9.8347e+05 2024-05-09 03:14:12,712 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.152846 Performance: 67.065 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:14:23,494 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 79.803 -26868 8746.5 -35615 -35615 -0.00055241 0 -0.0007048 9.8374e+05 2024-05-09 03:14:39,476 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.150202 Performance: 67.064 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:14:47,526 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 80.079 -27066 8776.8 -35842 -35842 -0.00045717 -0.00048574 -7.6195e-05 9.8393e+05 2024-05-09 03:15:03,448 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.156299 Performance: 67.065 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:15:10,957 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 80.493 -26685 8822.1 -35507 -35507 -0.00045717 -0.00028573 -0.00062861 9.8422e+05 2024-05-09 03:15:26,543 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.163133 Performance: 67.067 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:15:31,967 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 81.63 -26534 8946.8 -35481 -35481 -0.00034288 -0.00053336 -0.00049527 9.8445e+05 2024-05-09 03:15:47,332 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.154541 Performance: 67.070 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:15:57,186 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 79.745 -26973 8740.2 -35713 -35713 -0.00042383 -0.00036193 -0.00022858 9.8466e+05 2024-05-09 03:16:12,891 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.156735 Performance: 67.070 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-09 03:16:18,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 80.367 -26813 8808.3 -35621 -35621 -9.5243e-05 -0.00059051 -0.00080005 9.8489e+05 2024-05-09 03:16:33,395 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.153739 Performance: 67.073 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:16:40,387 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 80.736 -26839 8848.8 -35688 -35688 -0.00056194 -0.00038097 -0.00072385 9.8509e+05 2024-05-09 03:16:55,928 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.161830 Performance: 67.074 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:17:00,902 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 80.359 -26858 8807.4 -35666 -35666 -0.00032383 -0.00047622 -0.00053336 9.853e+05 2024-05-09 03:17:17,495 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.152813 Performance: 67.077 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:17:25,002 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 79.801 -27091 8746.3 -35837 -35837 -0.00040002 -0.00053336 -0.00011429 9.8546e+05 2024-05-09 03:17:40,094 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.152397 Performance: 67.079 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:17:45,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 80.316 -27127 8802.7 -35930 -35930 -0.00048574 -0.00057146 -0.00064766 9.8568e+05 2024-05-09 03:18:01,153 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.146184 Performance: 67.081 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:18:07,206 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 78.841 -27205 8641.1 -35846 -35846 -0.00038097 -0.00062861 -0.00043812 9.8589e+05 2024-05-09 03:18:22,818 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.148724 Performance: 67.084 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:18:27,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 80.96 -26815 8873.3 -35689 -35689 0.00020001 -0.00053336 -0.00060956 9.861e+05 2024-05-09 03:18:43,984 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.141407 Performance: 67.086 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:18:50,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 79.293 -26931 8690.6 -35621 -35621 -9.5243e-05 -0.00038097 -0.00051908 9.8633e+05 2024-05-09 03:19:06,387 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.151121 Performance: 67.088 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-09 03:19:13,433 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 80.039 -26887 8772.4 -35659 -35659 -0.00051431 -0.00065718 -0.00043812 9.8653e+05 2024-05-09 03:19:28,669 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.153538 Performance: 67.090 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:19:34,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 79.759 -26990 8741.6 -35731 -35731 -0.00013334 -0.00060956 -0.00060956 9.8676e+05 2024-05-09 03:19:50,415 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.158126 Performance: 67.092 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:19:56,624 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 80.653 -26846 8839.6 -35686 -35686 -0.00026668 -0.00068575 -0.00046669 9.8694e+05 2024-05-09 03:20:12,393 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.159629 Performance: 67.094 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:20:18,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 80.855 -26799 8861.8 -35661 -35661 -0.00046669 -0.00030478 -0.00064766 9.8721e+05 2024-05-09 03:20:34,370 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.158596 Performance: 67.097 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:20:39,773 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 80.462 -27069 8818.7 -35888 -35888 -0.00027621 -0.00076195 5.2384e-05 9.8736e+05 2024-05-09 03:20:55,572 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.154031 Performance: 67.099 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:21:01,644 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 79.865 -26831 8753.3 -35584 -35584 -0.00038097 -3.8097e-05 -0.00068575 9.8761e+05 2024-05-09 03:21:17,791 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.152569 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:21:24,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 79.719 -27033 8737.3 -35770 -35770 -0.00047622 -0.00059051 -0.00020477 9.878e+05 2024-05-09 03:21:39,818 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.159071 Performance: 67.103 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:21:48,441 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 79.809 -27250 8747.1 -35997 -35997 -0.0007048 -0.00055241 -0.0006667 9.8798e+05 2024-05-09 03:22:03,493 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.156635 Performance: 67.104 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:22:09,784 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 79.395 -27018 8701.7 -35720 -35720 -0.00051431 -0.00011429 -9.5243e-05 9.8822e+05 2024-05-09 03:22:25,421 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.148131 Performance: 67.106 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-09 03:22:32,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 80.269 -26802 8797.6 -35599 -35599 -0.00051431 -0.00049527 -0.00041907 9.8849e+05 2024-05-09 03:22:48,602 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.149598 Performance: 67.108 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:22:56,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 79.515 -26985 8714.9 -35700 -35700 -0.00041907 -0.00043812 -0.00045717 9.8868e+05 2024-05-09 03:23:12,557 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.155098 Performance: 67.109 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:23:24,137 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 81.248 -26977 8904.9 -35882 -35882 -0.00053336 -0.00053336 -0.00049527 9.8891e+05 2024-05-09 03:23:39,725 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.153899 Performance: 67.108 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:23:46,436 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 80.721 -26857 8847.2 -35704 -35704 -0.00020001 -0.00060956 -0.00064766 9.8916e+05 2024-05-09 03:24:02,026 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.155165 Performance: 67.110 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:24:10,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 80.448 -27017 8817.2 -35835 -35835 -0.00059051 -0.00052384 -0.0003143 9.8936e+05 2024-05-09 03:24:26,491 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.151933 Performance: 67.111 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:24:33,721 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 78.593 -27329 8613.9 -35943 -35943 -0.00041907 -0.0007048 -0.00076195 9.8954e+05 2024-05-09 03:24:49,515 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.158671 Performance: 67.112 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:24:56,126 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 80.894 -26859 8866.1 -35725 -35725 -0.00029525 -0.00014763 -0.00045717 9.8979e+05 2024-05-09 03:25:11,736 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.163890 Performance: 67.114 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:25:17,483 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 79.097 -27056 8669.1 -35725 -35725 -0.00044764 -0.00068575 -0.00072385 9.9e+05 2024-05-09 03:25:32,924 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.170232 Performance: 67.117 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:25:40,294 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 80.108 -26990 8780 -35770 -35770 -0.00020477 -0.00019049 -3.8097e-05 9.9017e+05 2024-05-09 03:25:55,883 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.153478 Performance: 67.118 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:26:01,892 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 79.356 -27146 8697.5 -35843 -35843 -0.00019049 -0.00051431 -0.00062861 9.9034e+05 2024-05-09 03:26:17,898 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.151865 Performance: 67.121 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:26:24,448 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 79.811 -26988 8747.3 -35735 -35735 -0.00047622 -0.00030478 -0.00020954 9.9057e+05 2024-05-09 03:26:39,863 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.150501 Performance: 67.123 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-09 03:26:44,028 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 78.927 -27098 8650.5 -35749 -35749 -0.0007429 -0.00059051 -0.00055241 9.908e+05 2024-05-09 03:27:00,683 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.162649 Performance: 67.125 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:27:07,960 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 78.954 -27294 8653.4 -35948 -35948 -0.00026668 2.3811e-05 -0.00045717 9.9101e+05 2024-05-09 03:27:23,843 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.172460 Performance: 67.127 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:27:33,165 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 80.047 -27082 8773.2 -35855 -35855 -0.0003143 -0.00055241 -0.0007429 9.9127e+05 2024-05-09 03:27:48,944 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.172663 Performance: 67.127 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:27:55,049 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 79.397 -27194 8702 -35896 -35896 -0.00023811 -0.00053336 -3.8097e-05 9.9147e+05 2024-05-09 03:28:09,579 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.161760 Performance: 67.130 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:28:16,869 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 79.842 -27007 8750.8 -35758 -35758 -0.00038097 -0.00021906 -0.0004286 9.9172e+05 2024-05-09 03:28:31,928 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.156520 Performance: 67.132 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:28:37,914 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 80.423 -26900 8814.5 -35714 -35714 -0.00062861 -0.00038097 -0.00083814 9.9188e+05 2024-05-09 03:28:53,090 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.156033 Performance: 67.135 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:29:07,298 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 79.372 -26987 8699.3 -35686 -35686 -0.00036193 -0.00055241 -0.00030478 9.9209e+05 2024-05-09 03:29:22,771 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.164805 Performance: 67.132 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-09 03:29:30,698 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 80.03 -26908 8771.4 -35679 -35679 -0.00030478 -0.00036193 -0.00011429 9.9231e+05 2024-05-09 03:29:45,791 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.186147 Performance: 67.134 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:29:53,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 79.425 -27145 8705 -35850 -35850 -0.00022858 -0.00045717 -0.00030478 9.9249e+05 2024-05-09 03:30:08,357 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.157843 Performance: 67.136 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:30:16,036 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 81.789 -26588 8964.2 -35552 -35552 -0.00022858 -0.00064766 -0.00013334 9.9274e+05 2024-05-09 03:30:31,613 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.159626 Performance: 67.137 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:30:38,617 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 79.337 -27105 8695.5 -35800 -35800 -0.00045717 -0.00050479 -0.00049527 9.929e+05 2024-05-09 03:30:53,855 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.161387 Performance: 67.139 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:30:59,890 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 81.157 -26890 8894.9 -35785 -35785 -0.00043812 -0.00065718 -0.0004905 9.9313e+05 2024-05-09 03:31:15,515 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.153044 Performance: 67.141 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-09 03:31:21,376 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 81.058 -26913 8884.1 -35797 -35797 -0.00048574 -0.00038097 -0.00076195 9.9335e+05 2024-05-09 03:31:38,806 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.165006 Performance: 67.143 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:31:46,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 79.444 -27075 8707.2 -35782 -35782 -0.00049527 -0.00064766 -0.00057146 9.9355e+05 2024-05-09 03:32:02,368 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.161229 Performance: 67.144 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:32:08,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 82.163 -26769 9005.2 -35775 -35775 -0.00046669 -0.00060956 -0.00025716 9.9375e+05 2024-05-09 03:32:23,595 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.169657 Performance: 67.146 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:32:29,416 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 79.054 -27074 8664.4 -35738 -35738 -7.6195e-05 -0.00051431 -0.00042383 9.9395e+05 2024-05-09 03:32:44,650 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.159271 Performance: 67.149 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:32:51,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 79.074 -27078 8666.6 -35745 -35745 -0.00043812 -0.00060003 -0.00050479 9.9413e+05 2024-05-09 03:33:07,034 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.167189 Performance: 67.151 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:33:13,132 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 79.124 -27176 8672.1 -35848 -35848 -0.00028573 -0.00049527 -0.00021906 9.9438e+05 2024-05-09 03:33:28,974 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.164329 Performance: 67.153 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:33:34,471 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 80.449 -26889 8817.4 -35706 -35706 -0.00041907 -0.00077147 -0.00068575 9.9459e+05 2024-05-09 03:33:49,785 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.153804 Performance: 67.156 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:33:56,097 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 80.627 -26865 8836.8 -35702 -35702 -0.00055241 -0.00078576 -0.00024763 9.9481e+05 2024-05-09 03:34:11,501 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.149623 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-09 03:34:16,279 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 79.681 -27091 8733.1 -35824 -35824 -0.00038097 -0.0007048 -0.00060956 9.9499e+05 2024-05-09 03:34:33,618 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.142867 Performance: 67.160 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:34:39,746 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 80.024 -26950 8770.7 -35721 -35721 -0.00011429 -7.6195e-05 -0.00011429 9.9523e+05 2024-05-09 03:34:55,447 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.144562 Performance: 67.162 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:35:01,993 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 80.408 -26974 8812.8 -35787 -35787 -0.00049527 -5.7146e-05 9.5243e-06 9.9547e+05 2024-05-09 03:35:17,715 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.144510 Performance: 67.164 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:35:23,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 80.493 -26858 8822.1 -35681 -35681 7.6195e-05 -0.00030478 -0.00043336 9.9573e+05 2024-05-09 03:35:39,586 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.144026 Performance: 67.166 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:35:43,238 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 80.652 -26998 8839.5 -35837 -35837 -0.00012382 -0.00045717 -0.00013334 9.9594e+05 2024-05-09 03:36:00,567 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.143107 Performance: 67.169 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:36:06,821 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 79.674 -26984 8732.3 -35716 -35716 -0.00032383 -0.00017144 -0.0003524 9.9621e+05 2024-05-09 03:36:22,133 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.148010 Performance: 67.171 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:36:28,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 79.996 -26933 8767.7 -35700 -35700 -0.00038097 -0.00040002 -0.000781 9.9641e+05 2024-05-09 03:36:43,557 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.140626 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:36:53,333 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 80.037 -26910 8772.1 -35682 -35682 -0.00019049 -0.0006667 -0.00026668 9.9664e+05 2024-05-09 03:37:08,465 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.151368 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-09 03:37:15,639 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 79.569 -26870 8720.8 -35591 -35591 -7.6195e-05 -0.00047622 -0.00065956 9.9687e+05 2024-05-09 03:37:31,019 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.152228 Performance: 67.176 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:37:38,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 80.007 -26874 8768.8 -35642 -35642 -0.00034288 -0.00060956 -0.00019049 9.9706e+05 2024-05-09 03:37:54,462 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.153534 Performance: 67.177 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:38:01,120 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 81.694 -26794 8953.8 -35748 -35748 -0.00040002 -0.0006667 -0.000781 9.9724e+05 2024-05-09 03:38:16,935 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.160158 Performance: 67.179 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:38:24,540 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 79.164 -27078 8676.5 -35754 -35754 -0.00062861 -3.8097e-05 -0.0006667 9.9747e+05 2024-05-09 03:38:40,409 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.157545 Performance: 67.180 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:38:49,083 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 80.685 -26845 8843.2 -35688 -35688 -0.00032383 -0.00030478 -0.00087624 9.9768e+05 2024-05-09 03:39:04,437 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.144832 Performance: 67.181 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:39:14,412 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 79.961 -26957 8763.8 -35721 -35721 -0.00030478 -0.00047622 -0.00020477 9.979e+05 2024-05-09 03:39:30,328 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.149479 Performance: 67.181 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:39:36,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 80.618 -26871 8835.8 -35707 -35707 -0.00021906 -0.00036193 -0.00041907 9.9807e+05 2024-05-09 03:39:52,066 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.152363 Performance: 67.183 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:39:58,681 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 79.515 -27042 8714.9 -35757 -35757 -0.00044764 -0.00055241 -0.00020001 9.9832e+05 2024-05-09 03:40:13,872 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.142521 Performance: 67.186 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:40:20,252 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 80.138 -26942 8783.2 -35725 -35725 -0.00076195 -0.00028573 -0.00028573 9.9852e+05 2024-05-09 03:40:35,836 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.144623 Performance: 67.188 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:40:42,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 78.883 -27003 8645.7 -35649 -35649 -0.00024763 -0.00049527 -0.00055241 9.9874e+05 2024-05-09 03:40:58,418 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.145813 Performance: 67.190 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:41:04,039 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 80.161 -26869 8785.8 -35655 -35655 -0.00051431 -0.00015715 -0.00057146 9.99e+05 2024-05-09 03:41:19,367 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.158823 Performance: 67.192 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:41:29,139 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 80.02 -26983 8770.2 -35753 -35753 -0.00015239 -0.00053336 -0.00028573 9.9921e+05 2024-05-09 03:41:44,944 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.154116 Performance: 67.192 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-09 03:41:50,960 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 79.83 -26983 8749.5 -35733 -35733 -0.0003524 -0.00038097 -0.00040955 9.9944e+05 2024-05-09 03:42:06,882 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.169592 Performance: 67.194 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:42:12,403 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 79.899 -26959 8757 -35716 -35716 -0.0004286 -0.00068575 -0.00026668 9.9968e+05 2024-05-09 03:42:28,141 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.158548 Performance: 67.197 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:42:34,180 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 81.046 -26918 8882.8 -35801 -35801 -0.00032383 -0.00055241 -0.000781 9.9987e+05 2024-05-09 03:42:49,837 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.161699 Performance: 67.199 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:42:57,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 79.748 -26894 8740.4 -35634 -35634 -0.00045717 -0.00053336 -0.00080005 1.0001e+06 2024-05-09 03:43:12,716 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.157785 Performance: 67.201 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:43:19,963 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 80.633 -26867 8837.5 -35704 -35704 -0.00022858 -0.00057146 -0.00059051 1.0003e+06 2024-05-09 03:43:36,156 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.170961 Performance: 67.202 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:43:42,798 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 81.258 -26800 8905.9 -35706 -35706 -0.00038574 -0.00051431 -0.0007048 1.0005e+06 2024-05-09 03:43:58,901 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.165132 Performance: 67.204 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:44:13,245 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 80.332 -27078 8804.5 -35882 -35882 -0.00047622 -0.00047622 -0.00068575 1.0007e+06 2024-05-09 03:44:28,947 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.156441 Performance: 67.201 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:44:33,691 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 81.289 -26823 8909.4 -35732 -35732 -0.00048574 -0.00049527 -0.00022858 1.001e+06 2024-05-09 03:44:50,598 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.158204 Performance: 67.203 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:44:56,171 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 80.293 -26941 8800.2 -35741 -35741 -0.00060956 -0.00032383 -0.00041907 1.0011e+06 2024-05-09 03:45:13,223 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.151158 Performance: 67.205 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:45:19,617 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 79.832 -26992 8749.7 -35742 -35742 -0.00053336 -0.00057146 -0.00022858 1.0014e+06 2024-05-09 03:45:35,539 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.160244 Performance: 67.207 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:45:39,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 80.261 -27007 8796.7 -35804 -35804 -0.00030478 -0.00047622 -0.00026668 1.0016e+06 2024-05-09 03:45:56,085 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.165379 Performance: 67.210 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-09 03:46:01,543 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 80.102 -26948 8779.3 -35727 -35727 -0.00050479 -0.00055241 -0.00051431 1.0018e+06 2024-05-09 03:46:16,480 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.173944 Performance: 67.213 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:46:22,725 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 79.559 -27104 8719.8 -35824 -35824 -0.00049527 -0.00017144 -0.00051431 1.0021e+06 2024-05-09 03:46:37,920 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.163961 Performance: 67.215 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:46:43,850 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 78.754 -27010 8631.5 -35642 -35642 -0.00037145 -0.00022858 -0.00010953 1.0023e+06 2024-05-09 03:46:59,223 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.154198 Performance: 67.218 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:47:06,419 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 80.186 -27057 8788.5 -35845 -35845 -0.00038097 -0.0003524 -0.00064766 1.0025e+06 2024-05-09 03:47:21,727 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.131540 Performance: 67.220 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:47:29,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 79.522 -26927 8715.8 -35643 -35643 -0.00047622 -0.00041907 -0.00087624 1.0027e+06 2024-05-09 03:47:46,743 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.137573 Performance: 67.220 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:47:53,131 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 80.028 -26957 8771.2 -35728 -35728 -0.00077623 -0.00058099 -7.6195e-05 1.0029e+06 2024-05-09 03:48:09,258 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.149575 Performance: 67.222 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:48:16,702 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 79.656 -27050 8730.4 -35781 -35781 -0.00045717 -0.00041907 -0.00032383 1.0031e+06 2024-05-09 03:48:32,320 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.147080 Performance: 67.223 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:48:38,916 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 79.7 -27188 8735.2 -35924 -35924 -0.00060003 -0.00019049 -0.00047622 1.0033e+06 2024-05-09 03:48:54,283 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.150243 Performance: 67.225 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:49:00,826 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 80.494 -27015 8822.2 -35837 -35837 -0.00053336 -0.00060956 -0.00072385 1.0035e+06 2024-05-09 03:49:16,584 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.147366 Performance: 67.227 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:49:33,704 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 79.982 -26835 8766.2 -35601 -35601 -0.00034288 -0.00057146 -0.0007429 1.0038e+06 2024-05-09 03:49:51,194 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.149576 Performance: 67.222 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:50:02,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 79.408 -27031 8703.2 -35734 -35734 -0.00062861 -0.00036193 -0.0007429 1.004e+06 2024-05-09 03:50:18,936 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.146604 Performance: 67.221 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:50:25,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 80.864 -27019 8862.8 -35882 -35882 -0.00043812 -0.00040002 -0.00049527 1.0042e+06 2024-05-09 03:50:41,633 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.149375 Performance: 67.223 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:50:47,020 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 81.156 -26826 8894.8 -35721 -35721 -0.00049527 -0.00069528 -0.00040002 1.0044e+06 2024-05-09 03:51:03,222 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.148987 Performance: 67.225 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:51:10,412 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 80.206 -26985 8790.7 -35776 -35776 -0.00026668 -0.00045717 -0.00076195 1.0046e+06 2024-05-09 03:51:26,291 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.144273 Performance: 67.227 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-09 03:51:32,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 80.744 -26902 8849.7 -35752 -35752 -0.00067623 -0.00026668 -3.8097e-05 1.0048e+06 2024-05-09 03:51:48,740 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.157776 Performance: 67.228 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:51:54,948 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 80.257 -26798 8796.2 -35594 -35594 -3.8097e-05 -0.00051431 -9.5243e-05 1.0051e+06 2024-05-09 03:52:10,607 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.161536 Performance: 67.230 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:52:17,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 80.593 -26888 8833.1 -35721 -35721 -0.00026668 -0.00045717 -0.00034288 1.0053e+06 2024-05-09 03:52:32,159 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.153291 Performance: 67.233 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:52:42,865 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 79.947 -26840 8762.3 -35602 -35602 -0.00040955 -0.00023811 -0.0006667 1.0055e+06 2024-05-09 03:52:58,335 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.149905 Performance: 67.232 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:53:04,619 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 80.93 -26984 8870 -35854 -35854 -0.0001762 -0.00054289 -0.00026668 1.0057e+06 2024-05-09 03:53:20,248 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.152121 Performance: 67.235 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:53:26,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 79.552 -27245 8719 -35964 -35964 -0.00053336 -0.00057146 -0.00015239 1.0059e+06 2024-05-09 03:53:42,051 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.157388 Performance: 67.237 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:53:48,330 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 79.557 -26838 8719.6 -35557 -35557 -0.00055241 -0.00048574 -0.00026668 1.0062e+06 2024-05-09 03:54:03,870 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.150963 Performance: 67.239 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:54:16,628 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 80.677 -26980 8842.3 -35822 -35822 -0.00038097 -0.00068575 -0.00026668 1.0063e+06 2024-05-09 03:54:32,119 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.154677 Performance: 67.238 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:54:38,985 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 79.405 -26954 8702.9 -35657 -35657 -0.00030478 -0.00047146 -3.8097e-05 1.0066e+06 2024-05-09 03:54:55,095 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.160809 Performance: 67.239 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:55:01,975 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 79.433 -27107 8706 -35813 -35813 -0.0003905 -0.00041431 -0.00087624 1.0068e+06 2024-05-09 03:55:16,765 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.168462 Performance: 67.241 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:55:23,811 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 80.488 -27014 8821.5 -35836 -35836 -0.00045717 -0.00057146 -0.00085243 1.007e+06 2024-05-09 03:55:38,712 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.160271 Performance: 67.243 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:55:46,889 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 80.889 -26990 8865.5 -35856 -35856 0.00022858 -0.00030478 -0.00051431 1.0072e+06 2024-05-09 03:56:01,660 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.161857 Performance: 67.245 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-09 03:56:07,083 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 79.9 -26993 8757.1 -35751 -35751 -0.00040002 -0.00068575 -0.00038097 1.0074e+06 2024-05-09 03:56:22,130 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.151677 Performance: 67.248 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:56:27,848 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 79.851 -26971 8751.7 -35722 -35722 -0.00029525 -0.00072385 -0.0003405 1.0077e+06 2024-05-09 03:56:42,831 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.146088 Performance: 67.251 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:56:47,781 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 80.292 -27146 8800.1 -35946 -35946 -0.00048574 -0.0006667 -7.6195e-05 1.0079e+06 2024-05-09 03:57:04,896 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.146745 Performance: 67.253 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:57:10,432 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 80.217 -27017 8791.9 -35809 -35809 -0.00058575 -0.00051431 -0.00063813 1.0081e+06 2024-05-09 03:57:25,842 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.139640 Performance: 67.255 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:57:32,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 79.568 -27023 8720.8 -35743 -35743 -0.00043812 -0.00045717 -7.8576e-05 1.0083e+06 2024-05-09 03:57:48,275 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.148926 Performance: 67.257 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:57:54,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 79.946 -27003 8762.2 -35765 -35765 0.00011429 -0.00053336 -0.00072385 1.0086e+06 2024-05-09 03:58:09,771 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.152241 Performance: 67.259 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:58:15,663 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 79.773 -27143 8743.3 -35886 -35886 -0.00048812 -0.00053336 -0.00049527 1.0088e+06 2024-05-09 03:58:30,837 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.153100 Performance: 67.262 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-09 03:58:36,502 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 79.165 -27198 8676.6 -35875 -35875 -0.00038097 -0.00060956 -0.00020954 1.0089e+06 2024-05-09 03:58:51,945 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.154230 Performance: 67.264 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 03:58:58,603 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 79.867 -27096 8753.5 -35849 -35849 -0.00045717 -0.00043812 -0.00045717 1.0092e+06 2024-05-09 03:59:14,723 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.148911 Performance: 67.266 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 03:59:21,288 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 79.403 -27193 8702.6 -35896 -35896 -0.00043812 -0.00036669 -0.00040002 1.0094e+06 2024-05-09 03:59:36,964 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.158041 Performance: 67.268 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 03:59:44,080 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 80.943 -26794 8871.4 -35665 -35665 -0.00034288 -0.00029049 -0.00049527 1.0096e+06 2024-05-09 03:59:59,629 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.155762 Performance: 67.270 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:00:06,201 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 80.301 -26923 8801.1 -35724 -35724 -0.00021906 -0.00053336 -0.00076195 1.0098e+06 2024-05-09 04:00:21,619 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.159957 Performance: 67.272 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:00:27,793 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 79.328 -27006 8694.5 -35701 -35701 -0.00028573 -0.00053336 -0.00020954 1.01e+06 2024-05-09 04:00:43,591 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.171327 Performance: 67.274 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:00:50,055 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 80.876 -26873 8864.1 -35737 -35737 -0.0006667 -0.00051431 -0.00020954 1.0102e+06 2024-05-09 04:01:05,281 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.164235 Performance: 67.276 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:01:11,345 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 80.013 -26701 8769.5 -35471 -35471 -0.00053336 -0.00034288 -0.00045717 1.0105e+06 2024-05-09 04:01:27,265 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.160819 Performance: 67.278 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:01:33,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 80.12 -26973 8781.3 -35754 -35754 -0.00045717 0 -0.00063813 1.0106e+06 2024-05-09 04:01:49,971 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.162866 Performance: 67.280 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-09 04:01:55,850 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 79.404 -26938 8702.7 -35641 -35641 -0.00037145 -0.00019049 -0.00047622 1.0108e+06 2024-05-09 04:02:11,693 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.170853 Performance: 67.282 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:02:19,181 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 79.864 -27135 8753.2 -35888 -35888 -0.00015239 -0.00049527 -0.00081909 1.011e+06 2024-05-09 04:02:35,186 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.170192 Performance: 67.283 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:02:45,025 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 80.225 -26995 8792.8 -35788 -35788 -0.00052384 -0.00023811 -0.00053336 1.0113e+06 2024-05-09 04:03:00,864 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.161144 Performance: 67.283 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:03:08,953 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 80.474 -26782 8820 -35602 -35602 0.00015239 -0.00034288 -0.00017144 1.0115e+06 2024-05-09 04:03:24,636 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.156445 Performance: 67.284 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:03:31,113 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 79.517 -26994 8715.1 -35709 -35709 -0.00026668 -0.0006667 -0.00034288 1.0117e+06 2024-05-09 04:03:47,533 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.157549 Performance: 67.286 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:03:54,763 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 80.058 -27010 8774.5 -35784 -35784 -0.00038097 -0.00062861 -0.00061908 1.012e+06 2024-05-09 04:04:11,118 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.154992 Performance: 67.287 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:04:16,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 79.951 -26632 8762.7 -35395 -35395 -0.00026668 -0.00049527 -0.0006667 1.0122e+06 2024-05-09 04:04:42,120 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.152502 Performance: 67.284 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:04:47,530 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 79.569 -27054 8720.9 -35775 -35775 -0.00051431 -0.00038097 0 1.0124e+06 2024-05-09 04:05:04,159 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.155640 Performance: 67.286 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:05:10,047 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 78.818 -26960 8638.6 -35598 -35598 -0.00038097 -0.00044764 -0.0002143 1.0126e+06 2024-05-09 04:05:26,293 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.154743 Performance: 67.288 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:05:31,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 80.132 -26894 8782.6 -35677 -35677 -0.00030478 -0.00043812 -0.0003143 1.0128e+06 2024-05-09 04:05:47,125 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.155161 Performance: 67.291 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:05:51,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 80.183 -26795 8788.1 -35583 -35583 -0.00011429 0 -0.00030478 1.013e+06 2024-05-09 04:06:08,712 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.160532 Performance: 67.293 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:06:13,947 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 79.923 -26981 8759.7 -35740 -35740 -0.00040002 -0.00053336 -0.00019049 1.0132e+06 2024-05-09 04:06:29,575 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.155068 Performance: 67.295 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-09 04:06:36,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 80.24 -27069 8794.5 -35863 -35863 -0.00058575 -0.00041907 -0.00047622 1.0134e+06 2024-05-09 04:06:51,510 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.165019 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:06:59,263 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 79.653 -27015 8730.1 -35745 -35745 -0.00039526 -0.00053336 -0.00055241 1.0137e+06 2024-05-09 04:07:14,323 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.163459 Performance: 67.299 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:07:19,865 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 79.935 -27080 8761 -35841 -35841 -0.00053336 -0.00046669 -0.00064766 1.0139e+06 2024-05-09 04:07:35,179 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.150683 Performance: 67.302 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:07:40,514 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 79.572 -26815 8721.2 -35536 -35536 -0.00034288 -0.00047622 -0.00053336 1.0141e+06 2024-05-09 04:07:56,056 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.154160 Performance: 67.304 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:08:01,755 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 80.214 -26967 8791.6 -35759 -35759 -0.00032383 -0.0003524 -0.00032383 1.0143e+06 2024-05-09 04:08:17,059 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.154195 Performance: 67.307 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:08:23,166 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 80.307 -26847 8801.8 -35649 -35649 -0.00024763 -0.00053336 -0.00057146 1.0146e+06 2024-05-09 04:08:37,543 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.158983 Performance: 67.310 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:08:42,670 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 80.094 -26973 8778.4 -35751 -35751 -0.00047622 -0.00064766 -0.00040002 1.0148e+06 2024-05-09 04:08:57,971 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.145610 Performance: 67.313 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-09 04:09:03,774 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 81.319 -26777 8912.7 -35690 -35690 -0.00043812 -0.00034288 -0.00041907 1.015e+06 2024-05-09 04:09:19,505 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.152922 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 04:09:26,282 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 81.799 -26691 8965.3 -35656 -35656 -0.00049527 -0.00068575 -0.00024763 1.0151e+06 2024-05-09 04:09:41,617 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.151334 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 04:09:48,876 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 80.763 -26833 8851.7 -35685 -35685 -0.00034288 -0.00053336 -0.00057146 1.0154e+06 2024-05-09 04:10:04,465 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.152920 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 04:10:10,498 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 79.533 -27088 8716.9 -35804 -35804 -0.00030478 -0.00055241 -0.00028573 1.0155e+06 2024-05-09 04:10:26,244 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.152283 Performance: 67.321 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-09 04:10:32,080 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 80.624 -26862 8836.5 -35698 -35698 -0.00020954 -0.00055241 -0.00036193 1.0158e+06 2024-05-09 04:10:47,912 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.149138 Performance: 67.323 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 04:10:51,061 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 78.924 -27149 8650.2 -35799 -35799 -0.00026668 -0.000781 -0.00049527 1.016e+06 2024-05-09 04:11:08,907 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.149467 Performance: 67.325 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 04:11:16,698 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 81.074 -26892 8885.8 -35777 -35777 -0.00068575 -0.00020954 -1.9049e-05 1.0162e+06 2024-05-09 04:11:32,001 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.156943 Performance: 67.327 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 04:11:40,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 80.206 -26916 8790.7 -35706 -35706 -0.00037145 -0.00036193 -0.00036193 1.0164e+06 2024-05-09 04:11:55,819 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.167750 Performance: 67.328 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 04:12:03,170 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 80.919 -26807 8868.8 -35676 -35676 -0.00053336 -0.00055241 -0.00047622 1.0166e+06 2024-05-09 04:12:19,024 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.157644 Performance: 67.329 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-09 04:12:25,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 80.71 -26966 8846 -35812 -35812 -0.00051431 -0.00069528 -0.000781 1.0168e+06 2024-05-09 04:12:40,101 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.149751 Performance: 67.332 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:12:47,020 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 79.869 -26922 8753.7 -35676 -35676 -0.00015239 -0.00048574 -0.00022858 1.0171e+06 2024-05-09 04:13:02,360 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.144888 Performance: 67.334 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:13:09,554 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 78.633 -27115 8618.3 -35734 -35734 -0.00041907 -0.0007429 -0.00080005 1.0173e+06 2024-05-09 04:13:25,214 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.156663 Performance: 67.335 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:13:31,950 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 79.222 -27137 8682.8 -35820 -35820 -0.00034288 -0.00057146 -0.00053336 1.0175e+06 2024-05-09 04:13:48,037 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.155944 Performance: 67.337 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:13:56,541 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 79.245 -27061 8685.3 -35747 -35747 -0.00044764 -0.00053336 -0.00034288 1.0177e+06 2024-05-09 04:14:12,752 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.153361 Performance: 67.337 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:14:17,871 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 79.514 -26970 8714.9 -35685 -35685 7.6195e-05 -0.00090481 -0.00020001 1.0179e+06 2024-05-09 04:14:33,531 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.161749 Performance: 67.340 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:14:41,390 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 80.049 -27010 8773.4 -35783 -35783 -0.00053336 -0.00064766 -0.00043812 1.0181e+06 2024-05-09 04:14:57,505 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.158871 Performance: 67.341 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:15:05,247 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 79.393 -26964 8701.5 -35666 -35666 -0.00045717 -0.00051431 -0.00079052 1.0183e+06 2024-05-09 04:15:21,316 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.165158 Performance: 67.342 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:15:27,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 79.627 -26928 8727.2 -35655 -35655 -0.00030478 -0.00041907 0.00019049 1.0185e+06 2024-05-09 04:15:43,315 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.164053 Performance: 67.344 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:15:49,602 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 80.587 -26805 8832.5 -35637 -35637 -0.00045241 -0.00057146 -0.00060956 1.0188e+06 2024-05-09 04:16:05,164 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.158460 Performance: 67.346 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:16:10,602 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 78.769 -27154 8633.1 -35787 -35787 5.7146e-05 -0.00059051 -0.00013334 1.019e+06 2024-05-09 04:16:26,147 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.160976 Performance: 67.349 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-09 04:16:32,054 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 80.675 -26778 8842.1 -35620 -35620 -0.00041907 -0.00040002 -0.00072385 1.0192e+06 2024-05-09 04:16:47,411 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.158768 Performance: 67.351 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:16:53,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 79.507 -26998 8714.1 -35712 -35712 0.00019049 -0.00060956 -0.00058099 1.0194e+06 2024-05-09 04:17:08,316 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.164021 Performance: 67.354 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:17:13,948 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 79.533 -26953 8716.9 -35670 -35670 -0.00020954 -0.00068575 -0.00038097 1.0197e+06 2024-05-09 04:17:29,205 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.161215 Performance: 67.356 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:17:33,861 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 77.738 -27207 8520.2 -35727 -35727 -0.00038097 -0.00049527 -0.00057146 1.0199e+06 2024-05-09 04:17:52,763 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.168134 Performance: 67.357 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:17:58,460 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 80.53 -27009 8826.2 -35835 -35835 -0.00045717 -0.0007048 -0.00072385 1.0201e+06 2024-05-09 04:18:13,879 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.164012 Performance: 67.360 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:18:19,954 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 79.37 -27146 8699 -35845 -35845 -0.00040002 -0.00011429 -0.00053336 1.0203e+06 2024-05-09 04:18:35,485 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.166232 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:18:41,516 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 79.613 -27067 8725.7 -35793 -35793 -0.00055717 -0.00053336 -0.00026668 1.0205e+06 2024-05-09 04:18:57,093 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.167289 Performance: 67.364 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-09 04:19:02,849 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 80.492 -27041 8822.1 -35863 -35863 -0.00015239 -0.00036193 -0.00017144 1.0207e+06 2024-05-09 04:19:18,152 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.165112 Performance: 67.367 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:19:23,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 80.312 -26913 8802.3 -35715 -35715 -0.00049527 -0.0007429 -0.00040955 1.0209e+06 2024-05-09 04:19:39,047 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.156139 Performance: 67.370 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:19:43,933 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 80.921 -26864 8869 -35733 -35733 -0.00033335 -0.00038097 -0.00053336 1.0212e+06 2024-05-09 04:19:59,993 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.167419 Performance: 67.372 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:20:05,816 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 79.739 -26804 8739.5 -35543 -35543 -0.00026668 -0.00049527 -0.00055241 1.0214e+06 2024-05-09 04:20:20,973 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.163908 Performance: 67.375 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:20:24,809 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 81.63 -26697 8946.8 -35644 -35644 -0.00051431 -0.00058575 -0.00044764 1.0216e+06 2024-05-09 04:20:41,722 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.150553 Performance: 67.377 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:20:47,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 80.378 -26893 8809.5 -35703 -35703 -0.00051431 -0.00037145 -0.00071433 1.0218e+06 2024-05-09 04:21:02,327 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.148232 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:21:14,460 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 79.555 -26803 8719.3 -35522 -35522 -0.0005667 -0.00041907 -7.6195e-05 1.022e+06 2024-05-09 04:21:30,146 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.152687 Performance: 67.379 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:21:36,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 80.073 -26902 8776.1 -35678 -35678 -0.00062861 -0.00053336 -0.00040955 1.0222e+06 2024-05-09 04:21:52,508 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.156127 Performance: 67.381 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:21:56,811 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 81.145 -26933 8893.6 -35826 -35826 0.00019049 -0.00041907 -0.00018572 1.0224e+06 2024-05-09 04:22:14,491 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.152219 Performance: 67.383 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-09 04:22:20,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 79.869 -26935 8753.8 -35689 -35689 -0.00034288 -0.00051431 -0.00055241 1.0227e+06 2024-05-09 04:22:36,805 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.160041 Performance: 67.385 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:22:42,406 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 81.016 -26888 8879.5 -35768 -35768 -0.00040955 -0.00030478 -0.00057146 1.0229e+06 2024-05-09 04:22:58,502 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.170145 Performance: 67.387 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:23:04,169 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 80.463 -26954 8818.8 -35773 -35773 -0.00030478 -0.0006667 -0.0006667 1.0231e+06 2024-05-09 04:23:19,613 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.153795 Performance: 67.389 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:23:25,526 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 79.899 -27076 8757 -35833 -35833 9.5243e-05 -0.0007048 -0.00012858 1.0234e+06 2024-05-09 04:23:41,254 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.158708 Performance: 67.391 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:23:47,326 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 80.395 -26974 8811.4 -35785 -35785 -1.4287e-05 -0.00034288 -0.0004286 1.0236e+06 2024-05-09 04:24:02,923 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.154905 Performance: 67.394 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:24:07,466 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 79.711 -26949 8736.4 -35685 -35685 -0.00047622 -0.00064766 -0.00091434 1.0238e+06 2024-05-09 04:24:24,611 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.158469 Performance: 67.396 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:24:30,264 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 79.809 -26846 8747.1 -35594 -35594 -0.00072385 1.9049e-05 -0.00080005 1.024e+06 2024-05-09 04:24:45,993 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.160280 Performance: 67.398 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:24:52,505 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 79.427 -27062 8705.3 -35768 -35768 -0.00054289 -0.00064766 -0.00060956 1.0242e+06 2024-05-09 04:25:07,938 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.151930 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-09 04:25:13,968 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 79.99 -26891 8767 -35658 -35658 -0.00010477 -0.00041907 -0.00062861 1.0244e+06 2024-05-09 04:25:29,640 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.149186 Performance: 67.402 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:25:35,287 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 80.474 -27066 8820.1 -35886 -35886 -0.00045717 -0.00060956 -0.00028573 1.0246e+06 2024-05-09 04:25:51,018 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.155265 Performance: 67.405 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:25:56,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 79.833 -27118 8749.8 -35867 -35867 -0.00032383 -0.00043812 -0.00051431 1.0248e+06 2024-05-09 04:26:11,936 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.158931 Performance: 67.407 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:26:18,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 79.924 -26958 8759.8 -35718 -35718 -0.00026192 -0.00041907 -0.00024763 1.025e+06 2024-05-09 04:26:33,982 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.154215 Performance: 67.409 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:26:40,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 80.511 -26986 8824.1 -35810 -35810 -0.00047146 -0.00038097 -0.00024763 1.0252e+06 2024-05-09 04:26:55,875 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.154650 Performance: 67.411 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:27:01,672 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 80.011 -26770 8769.3 -35539 -35539 -0.00041907 -0.00057146 -0.00072385 1.0255e+06 2024-05-09 04:27:17,182 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.158054 Performance: 67.414 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:27:23,364 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 79.438 -27023 8706.5 -35730 -35730 -0.00034288 -0.00029525 -0.00032383 1.0256e+06 2024-05-09 04:27:38,344 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.146355 Performance: 67.416 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:27:49,457 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 79.746 -27133 8740.3 -35874 -35874 -0.00024763 0 -0.00026668 1.0258e+06 2024-05-09 04:28:05,059 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.161960 Performance: 67.415 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:28:10,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 80.099 -26839 8778.9 -35618 -35618 -0.00026668 -0.0007429 -0.00080005 1.0261e+06 2024-05-09 04:28:24,886 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.132570 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:28:33,940 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 80.565 -26889 8830 -35719 -35719 -0.00022858 -0.00038097 -0.00028573 1.0263e+06 2024-05-09 04:28:49,944 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.145696 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:28:57,784 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 80.608 -26987 8834.7 -35821 -35821 -0.00043812 -0.00043812 -0.00022858 1.0265e+06 2024-05-09 04:29:13,905 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.151352 Performance: 67.420 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:29:21,754 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 80.367 -26836 8808.3 -35644 -35644 -0.00036193 -0.00068575 -0.00038097 1.0267e+06 2024-05-09 04:29:36,600 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.143025 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:30:00,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 79.389 -26906 8701.2 -35607 -35607 -0.00053336 -0.00047741 -7.6195e-05 1.0269e+06 2024-05-09 04:30:16,522 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.142271 Performance: 67.414 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:30:33,322 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 80.69 -26911 8843.7 -35755 -35755 -0.00046669 -0.00055241 -0.00013334 1.0272e+06 2024-05-09 04:30:50,026 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.152196 Performance: 67.409 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:30:56,061 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 80.482 -26857 8821 -35678 -35678 -0.00045717 -5.7146e-05 -0.00049527 1.0274e+06 2024-05-09 04:31:11,407 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.150276 Performance: 67.412 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:31:19,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 79.851 -27195 8751.8 -35947 -35947 -0.00026668 -0.00043812 -0.00015239 1.0276e+06 2024-05-09 04:31:35,111 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.157138 Performance: 67.413 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:31:41,792 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 79.206 -27104 8681.1 -35785 -35785 -0.00049527 -0.0007048 -0.00072385 1.0278e+06 2024-05-09 04:31:58,958 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.146420 Performance: 67.414 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:32:04,811 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 80.666 -26796 8841.1 -35637 -35637 -0.00038097 -0.00030478 -0.00060956 1.0281e+06 2024-05-09 04:32:20,841 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.154707 Performance: 67.416 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-09 04:32:26,024 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 80.095 -27124 8778.5 -35902 -35902 -0.00057146 -0.00026668 -0.00051431 1.0283e+06 2024-05-09 04:32:41,512 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.169558 Performance: 67.418 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:32:47,775 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 79.789 -26901 8745 -35646 -35646 -0.00038097 -0.0003524 -0.00076195 1.0285e+06 2024-05-09 04:33:03,645 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.157656 Performance: 67.420 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:33:11,022 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 80.104 -26941 8779.5 -35721 -35721 -0.00053336 -0.0006667 -0.00011429 1.0286e+06 2024-05-09 04:33:27,057 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.154852 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:33:32,663 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 80.292 -26842 8800.1 -35642 -35642 -0.00040002 -0.00041907 -0.00038097 1.0289e+06 2024-05-09 04:33:47,614 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.147931 Performance: 67.424 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:33:53,253 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 79.616 -26907 8726 -35633 -35633 -0.00053336 -0.00037621 -0.00076195 1.0291e+06 2024-05-09 04:34:08,577 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.143685 Performance: 67.427 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:34:14,498 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 79.83 -27060 8749.4 -35810 -35810 -0.00080005 -0.00049527 -0.00050479 1.0293e+06 2024-05-09 04:34:29,581 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.150939 Performance: 67.429 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:34:38,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 80.649 -27148 8839.3 -35988 -35988 -0.00041907 -0.00049527 -0.00041907 1.0295e+06 2024-05-09 04:34:52,687 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.143009 Performance: 67.431 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:34:58,017 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 79.788 -27047 8744.9 -35792 -35792 -0.00038097 -0.0003905 -0.00020954 1.0298e+06 2024-05-09 04:35:15,165 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.148205 Performance: 67.433 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:35:20,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 79.768 -27060 8742.7 -35803 -35803 -0.00057146 -0.00036193 -0.00030478 1.03e+06 2024-05-09 04:35:36,287 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.146666 Performance: 67.435 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-09 04:35:42,726 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 81.566 -26801 8939.8 -35741 -35741 -0.00049527 -0.00037145 -0.00083814 1.0302e+06 2024-05-09 04:35:58,199 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.143317 Performance: 67.437 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:36:04,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 78.874 -27062 8644.7 -35706 -35706 -0.00030478 -0.00057146 -0.00068575 1.0304e+06 2024-05-09 04:36:19,601 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.143860 Performance: 67.439 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:36:25,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 80.41 -27087 8813.1 -35900 -35900 -0.00049527 -0.00060956 -0.00080005 1.0305e+06 2024-05-09 04:36:40,583 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.148515 Performance: 67.442 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:36:46,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 80.19 -27046 8788.9 -35835 -35835 -0.00012382 -0.00032383 -0.00041907 1.0307e+06 2024-05-09 04:37:01,400 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.140642 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:37:07,256 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 80.371 -26852 8808.8 -35661 -35661 -0.00027144 -0.0007048 -0.0007048 1.031e+06 2024-05-09 04:37:22,217 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.142436 Performance: 67.447 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:37:29,525 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 81.051 -26672 8883.3 -35555 -35555 -0.00057146 -0.00068575 -0.00083814 1.0312e+06 2024-05-09 04:37:44,035 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.152802 Performance: 67.449 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:37:51,738 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 79.059 -26970 8665 -35635 -35635 -0.00053336 -0.00047622 -7.6195e-05 1.0314e+06 2024-05-09 04:38:06,016 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.152384 Performance: 67.451 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-09 04:38:12,277 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 79.999 -27004 8768 -35772 -35772 -0.00026668 -0.00040002 -0.00050479 1.0316e+06 2024-05-09 04:38:26,768 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.147404 Performance: 67.454 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:38:33,344 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 79.339 -26827 8695.7 -35523 -35523 -0.00060956 -0.00026668 -0.00022858 1.0319e+06 2024-05-09 04:38:48,235 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.155825 Performance: 67.456 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:38:55,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 78.816 -27155 8638.3 -35794 -35794 -0.00019049 -0.00067147 -0.00013334 1.032e+06 2024-05-09 04:39:10,285 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.155326 Performance: 67.458 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:39:15,916 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 79.427 -26975 8705.3 -35680 -35680 -0.00055241 -0.00059051 -0.00053336 1.0323e+06 2024-05-09 04:39:30,782 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.147578 Performance: 67.461 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:39:37,382 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 79.631 -27145 8727.6 -35873 -35873 -0.00034288 -0.00041907 -0.00055241 1.0325e+06 2024-05-09 04:39:52,509 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.133929 Performance: 67.463 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:39:58,324 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 79.083 -27043 8667.6 -35711 -35711 -0.00049527 -0.00041907 -0.00032383 1.0327e+06 2024-05-09 04:40:14,213 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.138046 Performance: 67.465 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:40:20,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 79.591 -26968 8723.3 -35691 -35691 -0.00045717 -0.00032621 -0.0006667 1.0329e+06 2024-05-09 04:40:36,601 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.147660 Performance: 67.467 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:40:42,651 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 80.58 -26968 8831.7 -35800 -35800 -0.00045717 -0.00045717 -0.00057146 1.0332e+06 2024-05-09 04:40:58,054 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.138329 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-09 04:41:05,515 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 79.563 -27110 8720.2 -35830 -35830 -0.00030478 -0.00041907 -0.00057146 1.0333e+06 2024-05-09 04:41:20,949 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.152507 Performance: 67.471 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:41:30,247 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 79.721 -26935 8737.6 -35673 -35673 -0.00030478 -0.00072385 -0.00053336 1.0336e+06 2024-05-09 04:41:45,170 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.144134 Performance: 67.471 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:41:53,301 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 80.602 -26740 8834.1 -35574 -35574 -0.00026668 -0.00037145 -0.00020954 1.0339e+06 2024-05-09 04:42:08,809 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.148032 Performance: 67.472 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:42:14,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 81.019 -26616 8879.8 -35496 -35496 -0.00060956 -0.0007048 -0.00072385 1.034e+06 2024-05-09 04:42:30,055 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.151618 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:42:36,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 80.054 -27161 8774 -35935 -35935 -0.00045717 -0.00020001 -0.00027859 1.0342e+06 2024-05-09 04:42:51,506 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.154804 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:42:57,330 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 79.312 -26988 8692.7 -35680 -35680 -0.00034288 -0.00053336 -0.00076195 1.0345e+06 2024-05-09 04:43:13,203 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.152495 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:43:22,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 79.638 -26805 8728.4 -35534 -35534 -0.00047622 -0.00061908 -0.00024763 1.0347e+06 2024-05-09 04:43:40,856 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.158227 Performance: 67.478 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:43:52,187 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 80.304 -26742 8801.4 -35544 -35544 -0.0003905 -0.00056194 -0.00045717 1.035e+06 2024-05-09 04:44:08,812 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.144164 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:44:13,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 78.826 -27083 8639.5 -35722 -35722 -0.00046669 -0.00034288 -0.00023811 1.0352e+06 2024-05-09 04:44:30,887 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.146341 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:44:37,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 79.204 -27071 8680.9 -35752 -35752 -0.00053336 -0.00059051 -0.00057622 1.0354e+06 2024-05-09 04:44:53,290 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.145948 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:44:57,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 81.39 -26750 8920.5 -35670 -35670 -0.00020954 -0.0007048 -0.00030478 1.0356e+06 2024-05-09 04:45:15,031 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.151791 Performance: 67.483 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:45:21,412 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 79.77 -26999 8742.9 -35742 -35742 -0.00026668 -0.0007429 -0.00027621 1.0358e+06 2024-05-09 04:45:37,385 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.146743 Performance: 67.484 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:45:44,172 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 80.967 -26973 8874 -35847 -35847 -0.00028573 -0.00038097 -0.00064766 1.036e+06 2024-05-09 04:46:01,073 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.151772 Performance: 67.485 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:46:08,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 80.513 -27021 8824.3 -35845 -35845 -0.00050479 -9.5243e-06 -0.00012382 1.0362e+06 2024-05-09 04:46:24,598 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.155456 Performance: 67.487 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 04:46:30,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 79.701 -26911 8735.3 -35647 -35647 -0.00067623 -0.00060956 -0.00013334 1.0365e+06 2024-05-09 04:46:46,113 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.143706 Performance: 67.489 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:46:50,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 80.268 -26883 8797.5 -35680 -35680 -0.00034288 -0.00072385 -0.00055241 1.0366e+06 2024-05-09 04:47:08,820 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.145177 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:47:15,375 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 80.397 -26941 8811.7 -35753 -35753 -0.00060956 -0.00040002 -0.00076195 1.0368e+06 2024-05-09 04:47:30,903 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.146365 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:47:37,106 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 80.757 -26893 8851.1 -35744 -35744 -0.00059051 -0.00045717 -0.00020954 1.037e+06 2024-05-09 04:47:52,829 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.149387 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:47:58,528 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 79.983 -27077 8766.2 -35843 -35843 -0.00064766 -0.00037145 -0.00062861 1.0373e+06 2024-05-09 04:48:14,280 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.146618 Performance: 67.496 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:48:19,942 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 79.608 -27152 8725.2 -35877 -35877 -0.00034288 -0.00038097 -0.00014287 1.0374e+06 2024-05-09 04:48:35,448 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.152624 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:48:42,866 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 80.408 -27036 8812.8 -35849 -35849 -0.00051431 -0.00034288 -0.00037145 1.0376e+06 2024-05-09 04:48:58,530 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.150316 Performance: 67.500 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:49:04,736 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 80.419 -26851 8814.1 -35665 -35665 -0.00030478 -0.00060956 -0.00060003 1.0379e+06 2024-05-09 04:49:20,093 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.149872 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 04:49:26,559 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 80.499 -26887 8822.8 -35710 -35710 -0.00030002 -1.9049e-05 -0.00067623 1.038e+06 2024-05-09 04:49:42,036 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.156565 Performance: 67.504 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 04:49:50,067 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 80.184 -27054 8788.3 -35843 -35843 -7.6195e-05 -0.00053336 -0.00022858 1.0383e+06 2024-05-09 04:50:05,607 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.162351 Performance: 67.506 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 04:50:11,457 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 78.651 -27108 8620.3 -35728 -35728 -0.0003905 -0.00045717 -0.00025716 1.0385e+06 2024-05-09 04:50:26,625 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.136337 Performance: 67.508 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 04:50:33,600 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 79.469 -27097 8709.9 -35806 -35806 -0.00025716 -0.00053336 -0.00099053 1.0387e+06 2024-05-09 04:50:49,436 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.156278 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 04:50:57,253 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 79.134 -26923 8673.2 -35596 -35596 -0.00034288 -0.00059051 -0.00053336 1.0389e+06 2024-05-09 04:51:12,591 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.153396 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:51:17,138 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 80.229 -26992 8793.2 -35785 -35785 -7.6195e-05 -0.00038097 -0.00010477 1.0391e+06 2024-05-09 04:51:34,376 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.147567 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:51:42,717 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 79.814 -26851 8747.7 -35599 -35599 -0.00046193 -0.00043812 -0.00071433 1.0393e+06 2024-05-09 04:51:58,504 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.151323 Performance: 67.514 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:52:05,644 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 79.402 -27025 8702.5 -35728 -35728 -0.00047622 -0.00040002 -0.00015239 1.0395e+06 2024-05-09 04:52:21,541 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.153898 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:52:28,246 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 79.715 -27056 8736.8 -35793 -35793 -0.0003905 -0.00068575 -0.00015239 1.0397e+06 2024-05-09 04:52:44,081 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.152975 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:52:54,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 80.58 -26802 8831.7 -35633 -35633 -0.00038097 -0.00068575 -0.00022858 1.0399e+06 2024-05-09 04:53:10,312 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.156947 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:53:17,926 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 80.184 -26744 8788.3 -35532 -35532 -0.00045717 -0.00067623 -0.00044764 1.0401e+06 2024-05-09 04:53:35,144 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.152992 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:53:40,408 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 79.41 -26947 8703.4 -35651 -35651 -0.0004286 -0.00059051 -0.00054289 1.0403e+06 2024-05-09 04:53:56,122 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.150904 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 04:54:01,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 80.806 -26846 8856.5 -35703 -35703 -0.00030478 -0.00043812 -0.00058099 1.0405e+06 2024-05-09 04:54:17,464 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.153675 Performance: 67.522 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:54:26,039 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 80.486 -26922 8821.4 -35743 -35743 -0.00034288 -0.00064766 -0.00028573 1.0407e+06 2024-05-09 04:54:40,454 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.151219 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:54:48,485 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 80.201 -26773 8790.1 -35563 -35563 -0.0005286 -0.00047622 -0.00068575 1.041e+06 2024-05-09 04:55:04,094 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.161331 Performance: 67.524 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:55:11,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 79.029 -27051 8661.7 -35713 -35713 -0.00051431 -0.00020954 -0.00040002 1.0412e+06 2024-05-09 04:55:26,507 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.159916 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:55:32,474 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 80.107 -26982 8779.8 -35762 -35762 -0.00076195 -0.00041907 -0.00020954 1.0414e+06 2024-05-09 04:55:47,985 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.157639 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:55:53,958 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 80.223 -26804 8792.5 -35597 -35597 -0.0003905 -0.00045717 -0.00060003 1.0417e+06 2024-05-09 04:56:09,359 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.156595 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:56:18,090 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 79.109 -27095 8670.4 -35765 -35765 -0.00041907 -0.00049527 -0.00080005 1.0419e+06 2024-05-09 04:56:33,565 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.156279 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:56:40,600 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 79.341 -27106 8695.9 -35802 -35802 -0.00043812 -0.00049527 -0.00011429 1.0421e+06 2024-05-09 04:56:56,339 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.154815 Performance: 67.533 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:57:03,211 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 80.683 -26818 8843 -35661 -35661 -0.00039526 -0.00030478 -7.6195e-05 1.0423e+06 2024-05-09 04:57:19,135 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.163739 Performance: 67.534 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:57:23,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 80.11 -27007 8780.2 -35787 -35787 -0.00033335 -0.00072385 -1.9049e-05 1.0426e+06 2024-05-09 04:57:40,052 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.157961 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 04:57:45,784 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 80.232 -27113 8793.6 -35906 -35906 -0.00038097 -0.00041907 -0.00036907 1.0427e+06 2024-05-09 04:58:00,957 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.155298 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:58:06,568 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 80.26 -26919 8796.6 -35716 -35716 -0.00020954 -0.00060956 -0.00058575 1.043e+06 2024-05-09 04:58:21,774 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.157528 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:58:28,429 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 80.592 -27066 8833 -35899 -35899 -0.00020954 -0.00038097 -0.00052384 1.0431e+06 2024-05-09 04:58:43,342 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.158910 Performance: 67.544 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:58:48,251 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 79.499 -27029 8713.2 -35743 -35743 -0.00043812 -0.00059051 -0.00072385 1.0434e+06 2024-05-09 04:59:04,258 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.159201 Performance: 67.546 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:59:10,260 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 80.985 -26729 8876 -35605 -35605 -0.00024763 -0.00062861 -0.00068575 1.0436e+06 2024-05-09 04:59:24,923 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.159357 Performance: 67.549 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:59:31,233 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 81.414 -26737 8923 -35660 -35660 -0.00014287 -0.00036193 -0.00080005 1.0438e+06 2024-05-09 04:59:46,459 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.164770 Performance: 67.551 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 04:59:53,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 79.913 -27002 8758.6 -35761 -35761 -0.00049527 -0.00047622 -0.00057146 1.044e+06 2024-05-09 05:00:08,565 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.154998 Performance: 67.553 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:00:14,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 80.706 -27118 8845.5 -35964 -35964 -0.00034288 -0.00081909 -0.00025716 1.0441e+06 2024-05-09 05:00:29,907 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.153332 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:00:42,038 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 80.89 -26757 8865.7 -35623 -35623 -0.00032383 -0.00032383 -0.00024763 1.0444e+06 2024-05-09 05:00:57,065 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.152715 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:01:11,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 79.535 -26975 8717.1 -35692 -35692 -0.00034288 -0.00020001 -0.00064766 1.0446e+06 2024-05-09 05:01:26,737 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.136471 Performance: 67.552 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:01:35,928 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 80.299 -26758 8800.8 -35558 -35558 -0.00034288 -0.00038097 -0.00036193 1.0448e+06 2024-05-09 05:01:51,242 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.150689 Performance: 67.553 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:01:59,254 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 79.295 -27108 8690.8 -35799 -35799 -0.00051431 -0.00051431 -9.5243e-05 1.045e+06 2024-05-09 05:02:14,429 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.141582 Performance: 67.554 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 05:02:20,850 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 80.845 -26920 8860.7 -35781 -35781 -0.00045717 -0.00064766 -0.00047622 1.0451e+06 2024-05-09 05:02:36,461 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.146347 Performance: 67.556 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:02:43,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 80.112 -26998 8780.4 -35778 -35778 -0.00055241 -0.0003905 -0.00036193 1.0454e+06 2024-05-09 05:02:58,968 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.136980 Performance: 67.558 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:03:05,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 78.449 -27013 8598.1 -35611 -35611 -0.00041907 -0.00068575 -0.00040002 1.0456e+06 2024-05-09 05:03:20,006 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.147896 Performance: 67.560 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:03:26,399 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 79.976 -27093 8765.4 -35859 -35859 -0.00043812 -0.00068575 -0.00048574 1.0458e+06 2024-05-09 05:03:44,233 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.168417 Performance: 67.561 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:03:49,898 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 80.773 -26844 8852.9 -35697 -35697 -0.00048574 -0.00047622 -0.00057146 1.0461e+06 2024-05-09 05:04:09,083 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.157321 Performance: 67.561 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:04:14,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 80.483 -26877 8821 -35698 -35698 -0.00038097 -0.00060956 -0.00025716 1.0463e+06 2024-05-09 05:04:30,225 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.144925 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:04:36,164 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 79.208 -27232 8681.3 -35913 -35913 -0.00040002 -0.0007429 -0.00043812 1.0465e+06 2024-05-09 05:04:51,495 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.151880 Performance: 67.566 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:04:56,784 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 80.673 -26842 8841.9 -35684 -35684 -0.00055241 -0.00055241 -0.00030478 1.0467e+06 2024-05-09 05:05:12,747 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.145894 Performance: 67.568 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:05:25,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 80.546 -26907 8827.9 -35735 -35735 -0.00026668 -0.00041907 -9.5243e-05 1.047e+06 2024-05-09 05:05:40,363 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.148578 Performance: 67.567 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:05:46,423 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 78.561 -27075 8610.3 -35685 -35685 0.00011429 -0.00033811 -0.00058575 1.0472e+06 2024-05-09 05:06:01,646 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.147195 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:06:07,729 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 79.659 -27109 8730.8 -35840 -35840 -0.00044764 -0.00045717 -0.00015239 1.0474e+06 2024-05-09 05:06:22,858 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.153742 Performance: 67.572 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:06:29,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 79.803 -27035 8746.5 -35782 -35782 -0.00049527 -0.00060956 -0.00043812 1.0476e+06 2024-05-09 05:06:45,057 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.149398 Performance: 67.574 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:06:50,619 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 80.032 -27002 8771.7 -35774 -35774 -0.00030478 -0.00043812 -0.00034288 1.0478e+06 2024-05-09 05:07:05,429 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.154956 Performance: 67.577 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:07:11,673 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 80.545 -27100 8827.8 -35927 -35927 -0.00013334 -0.00049527 -0.0007048 1.048e+06 2024-05-09 05:07:26,877 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.154946 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:07:33,420 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 81.035 -27050 8881.5 -35932 -35932 -0.00030478 -0.00045717 -0.00060956 1.0482e+06 2024-05-09 05:07:47,936 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.151983 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:07:55,040 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 80.899 -26917 8866.7 -35784 -35784 -0.00053336 -0.00038097 -0.0007048 1.0484e+06 2024-05-09 05:08:09,800 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.153469 Performance: 67.583 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:08:16,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 79.721 -27025 8737.5 -35762 -35762 -0.00045717 -0.00041907 -0.0002143 1.0486e+06 2024-05-09 05:08:31,245 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.159328 Performance: 67.585 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:08:37,515 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 82.076 -26740 8995.7 -35736 -35736 -0.00040955 -0.00055241 -0.00057146 1.0488e+06 2024-05-09 05:08:52,583 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.147407 Performance: 67.588 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:09:03,048 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 80.086 -27187 8777.5 -35965 -35965 -0.00038097 -0.00057146 -0.00083814 1.049e+06 2024-05-09 05:09:18,098 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.161217 Performance: 67.588 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:09:22,019 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 80.483 -26984 8821 -35805 -35805 -0.00041907 -0.00049527 -0.00041907 1.0492e+06 2024-05-09 05:09:39,048 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.156652 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:09:44,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 80.897 -27028 8866.4 -35895 -35895 7.6195e-05 -0.00042383 -0.0006667 1.0494e+06 2024-05-09 05:10:00,032 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.159379 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:10:09,437 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 79.774 -26941 8743.4 -35684 -35684 -0.00025716 -0.00055241 -0.00072385 1.0497e+06 2024-05-09 05:10:23,307 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.132092 Performance: 67.594 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:10:37,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 79.516 -26978 8715 -35693 -35693 -0.00029525 -0.00046669 -0.00020001 1.0499e+06 2024-05-09 05:10:51,254 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.134062 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:11:06,257 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 80.132 -27160 8782.5 -35943 -35943 -0.00022858 -0.00038097 -0.00014287 1.0501e+06 2024-05-09 05:11:22,816 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.148649 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:11:34,108 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 79.54 -27081 8717.6 -35798 -35798 -0.00011429 -0.00034288 -0.00045717 1.0503e+06 2024-05-09 05:11:49,154 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.164239 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:12:00,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 79.285 -27052 8689.7 -35742 -35742 -0.0003905 -0.00045717 -0.00059051 1.0505e+06 2024-05-09 05:12:15,951 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.156620 Performance: 67.588 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:12:55,938 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 79.134 -27139 8673.2 -35812 -35812 -0.00036193 -0.00065718 -0.000781 1.0507e+06 2024-05-09 05:13:10,127 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.155707 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:13:20,042 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 79.64 -27016 8728.7 -35744 -35744 -0.00047622 -0.00011429 -0.00072385 1.051e+06 2024-05-09 05:13:35,095 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.145795 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 05:13:40,903 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 80.773 -26889 8852.8 -35742 -35742 -0.00059051 -0.00038097 -0.00068575 1.0512e+06 2024-05-09 05:13:56,275 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.148912 Performance: 67.576 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:14:04,356 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 81.092 -26823 8887.8 -35711 -35711 -0.00019049 -0.00040955 -0.00053336 1.0514e+06 2024-05-09 05:14:19,883 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.152078 Performance: 67.577 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:14:25,200 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 79.725 -26804 8737.9 -35542 -35542 -0.00046669 -0.00057146 -0.00059051 1.0517e+06 2024-05-09 05:14:41,003 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.157636 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:14:47,756 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 80.794 -27000 8855.2 -35855 -35855 -0.00040002 -0.00059051 -0.00037145 1.0519e+06 2024-05-09 05:15:02,541 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.144671 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:15:09,042 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 79.208 -26863 8681.3 -35544 -35544 -0.00040717 -0.00041907 -0.00072385 1.0521e+06 2024-05-09 05:15:24,478 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.146181 Performance: 67.583 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:15:28,607 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 79.778 -26989 8743.8 -35733 -35733 -0.00068575 -0.00053336 -0.00060956 1.0523e+06 2024-05-09 05:15:44,994 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.149008 Performance: 67.586 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:15:56,575 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 81.345 -26893 8915.5 -35809 -35809 -0.00019049 -0.00043812 -7.6195e-05 1.0525e+06 2024-05-09 05:16:11,847 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.153067 Performance: 67.585 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:16:19,108 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 79.465 -27155 8709.4 -35864 -35864 -0.00046669 -0.00028573 -0.00036193 1.0527e+06 2024-05-09 05:16:34,438 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.154300 Performance: 67.587 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:16:40,990 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 79.907 -26872 8757.9 -35630 -35630 -0.0003905 -0.00040478 9.5243e-06 1.0529e+06 2024-05-09 05:16:56,051 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.154443 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:17:04,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 79.979 -26959 8765.8 -35725 -35725 -0.00015239 -0.00036193 -0.00067623 1.0531e+06 2024-05-09 05:17:19,543 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.156958 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 05:17:25,965 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 81.883 -26866 8974.5 -35841 -35841 -0.00011429 -0.00026668 -0.00059051 1.0533e+06 2024-05-09 05:17:40,386 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.156582 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:17:54,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 81.059 -26779 8884.2 -35664 -35664 -0.00038574 -0.00022858 -0.00081909 1.0535e+06 2024-05-09 05:18:09,343 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.164445 Performance: 67.591 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:18:15,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 81.166 -26663 8895.9 -35559 -35559 -0.00047622 -0.00062861 1.9049e-05 1.0538e+06 2024-05-09 05:18:30,499 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.164802 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:18:36,088 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 80.462 -26940 8818.8 -35759 -35759 0.00017144 -0.00037145 -0.00057146 1.054e+06 2024-05-09 05:18:51,342 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.164970 Performance: 67.596 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:18:57,887 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 79.642 -27045 8728.8 -35774 -35774 -0.0003524 -0.00060956 -0.00049527 1.0542e+06 2024-05-09 05:19:12,553 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.158464 Performance: 67.598 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:19:17,055 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 81.557 -26729 8938.7 -35668 -35668 -0.00038097 -0.00041907 -0.00038097 1.0545e+06 2024-05-09 05:19:34,615 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.158659 Performance: 67.600 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:19:41,187 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 78.82 -27085 8638.8 -35724 -35724 -0.00045717 -0.00037145 -0.00018096 1.0547e+06 2024-05-09 05:19:56,093 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.154619 Performance: 67.602 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:20:04,172 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 80.311 -26811 8802.2 -35613 -35613 -0.00043812 -0.00054289 -0.00034288 1.055e+06 2024-05-09 05:20:20,996 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.154375 Performance: 67.602 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:20:28,092 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 79.584 -27262 8722.5 -35984 -35984 -9.5243e-05 -0.00020954 -0.00030478 1.0552e+06 2024-05-09 05:20:43,378 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.155949 Performance: 67.604 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:20:49,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 80.705 -26714 8845.3 -35559 -35559 -0.00026668 -0.00030478 -0.00057146 1.0554e+06 2024-05-09 05:21:04,755 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.160068 Performance: 67.606 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:21:10,800 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 80.549 -26527 8828.3 -35355 -35355 -0.00041907 -0.00040002 -0.00028097 1.0557e+06 2024-05-09 05:21:27,670 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.165227 Performance: 67.608 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 05:21:34,540 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 80.516 -26763 8824.7 -35587 -35587 -0.00055241 -0.00064766 -0.00060956 1.0559e+06 2024-05-09 05:21:50,065 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.154821 Performance: 67.610 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:21:55,722 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 78.64 -27089 8619.1 -35708 -35708 -0.00051431 -0.00044764 -0.00060956 1.0561e+06 2024-05-09 05:22:10,841 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.147244 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:22:20,552 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 80.932 -26736 8870.3 -35607 -35607 -0.00022858 -0.00071433 -0.00072385 1.0563e+06 2024-05-09 05:22:35,558 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.146642 Performance: 67.613 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:22:41,394 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 79.801 -26933 8746.3 -35679 -35679 -0.00037145 -0.00040002 -0.00030478 1.0566e+06 2024-05-09 05:22:55,968 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.148821 Performance: 67.615 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:23:00,951 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 80.363 -26897 8807.9 -35705 -35705 -0.00030478 -0.00072385 -0.00011429 1.0568e+06 2024-05-09 05:23:15,176 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.151788 Performance: 67.619 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:23:19,323 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 79.881 -27040 8755.1 -35795 -35795 -0.0007048 -0.00065718 -0.00060956 1.0569e+06 2024-05-09 05:23:35,111 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.149241 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:23:41,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 79.211 -26962 8681.6 -35643 -35643 -0.00049527 -0.00051431 -0.00053336 1.0572e+06 2024-05-09 05:23:55,902 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.149791 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 05:24:02,163 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 79.001 -27048 8658.6 -35706 -35706 -0.0004286 -0.00068575 -0.00015239 1.0574e+06 2024-05-09 05:24:16,191 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.144676 Performance: 67.627 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:24:22,874 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 79.648 -26875 8729.5 -35605 -35605 -0.00049527 -0.00041907 -0.00072385 1.0576e+06 2024-05-09 05:24:37,666 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.148546 Performance: 67.629 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:24:43,239 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 79.88 -26790 8755 -35545 -35545 -0.00049527 -0.00034288 -0.00015239 1.0578e+06 2024-05-09 05:24:57,337 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.140737 Performance: 67.632 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:25:03,336 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 81.355 -26894 8916.6 -35810 -35810 -0.00019049 -0.00060956 -0.00022858 1.058e+06 2024-05-09 05:25:17,713 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.148641 Performance: 67.635 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:25:23,524 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 81.277 -26632 8908 -35540 -35540 -0.00048098 -0.00026668 -0.00045717 1.0583e+06 2024-05-09 05:25:37,778 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.141314 Performance: 67.638 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:25:43,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 79.448 -26853 8707.6 -35560 -35560 -0.00034288 -0.00032383 -0.00083814 1.0585e+06 2024-05-09 05:25:58,127 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.135169 Performance: 67.641 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 05:26:03,261 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 79.829 -27099 8749.4 -35849 -35849 -0.00045717 -0.00045717 -0.00019049 1.0587e+06 2024-05-09 05:26:19,387 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.143632 Performance: 67.643 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:26:26,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 80.088 -27016 8777.7 -35793 -35793 -0.00026668 -0.00041907 -0.00072385 1.0589e+06 2024-05-09 05:26:40,875 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.138151 Performance: 67.645 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:26:46,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 79.752 -26876 8740.9 -35617 -35617 -0.00030478 -0.00034288 -0.00051431 1.0591e+06 2024-05-09 05:27:01,523 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.145551 Performance: 67.648 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:27:07,560 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 79.418 -26992 8704.3 -35696 -35696 -0.00045717 -0.00045717 -0.00013334 1.0593e+06 2024-05-09 05:27:21,992 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.133816 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:27:27,904 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 79.595 -26988 8723.7 -35712 -35712 -0.00062861 -0.00066194 -4.7622e-05 1.0595e+06 2024-05-09 05:27:41,867 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.141934 Performance: 67.654 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:27:48,307 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 80.293 -26872 8800.2 -35673 -35673 -0.00057146 -0.00055241 -0.00028573 1.0597e+06 2024-05-09 05:28:02,140 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.139644 Performance: 67.656 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:28:08,430 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 79.54 -27059 8717.7 -35776 -35776 -0.00030478 -0.00015239 -0.00081909 1.0599e+06 2024-05-09 05:28:22,338 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.139893 Performance: 67.659 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 05:28:29,255 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 80.334 -26718 8804.7 -35522 -35522 -0.00018096 -0.00041907 -0.00036193 1.0602e+06 2024-05-09 05:28:44,252 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.142993 Performance: 67.661 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:28:50,614 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 79.967 -27014 8764.5 -35778 -35778 -0.00056194 -0.00026668 -0.00019049 1.0603e+06 2024-05-09 05:29:04,515 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.139851 Performance: 67.664 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:29:10,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 80.04 -26807 8772.5 -35580 -35580 -0.00038097 -0.00045717 -0.00048574 1.0606e+06 2024-05-09 05:29:24,854 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.145096 Performance: 67.667 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:29:30,646 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 81.16 -26799 8895.3 -35694 -35694 -0.00023811 -0.00051431 -0.00072385 1.0608e+06 2024-05-09 05:29:44,102 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.140456 Performance: 67.670 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:29:49,311 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 80.954 -26782 8872.7 -35654 -35654 -0.00041907 2.8573e-05 -0.00036193 1.061e+06 2024-05-09 05:30:04,779 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.140028 Performance: 67.673 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:30:11,582 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 78.451 -27136 8598.3 -35734 -35734 -0.00053336 -0.00036193 -1.4287e-05 1.0612e+06 2024-05-09 05:30:25,668 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.168606 Performance: 67.675 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:30:32,041 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 80.76 -26909 8851.3 -35761 -35761 -0.00030478 -0.00045717 -0.0001381 1.0614e+06 2024-05-09 05:30:48,536 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.136376 Performance: 67.677 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 05:30:58,855 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 79.922 -27043 8759.6 -35803 -35803 -0.00045717 -0.00044764 -0.00059051 1.0617e+06 2024-05-09 05:31:13,299 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.135270 Performance: 67.677 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:31:19,412 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 80.455 -26856 8817.9 -35674 -35674 -0.00026668 -0.00047146 -0.00011429 1.0619e+06 2024-05-09 05:31:34,146 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.148180 Performance: 67.680 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:31:40,588 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 79.447 -27110 8707.5 -35818 -35818 -0.00036193 -0.00014287 -0.00068575 1.0621e+06 2024-05-09 05:31:55,462 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.151831 Performance: 67.682 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:32:02,677 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 81.381 -26937 8919.4 -35856 -35856 -0.00034288 -7.6195e-05 -0.00060956 1.0623e+06 2024-05-09 05:32:16,851 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.145554 Performance: 67.684 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:32:23,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 79.374 -27266 8699.5 -35965 -35965 -0.00045717 -0.00060956 -0.00030478 1.0625e+06 2024-05-09 05:32:38,072 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.146193 Performance: 67.686 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:32:46,181 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 79.184 -27370 8678.7 -36049 -36049 -0.00036193 -0.00076195 -0.00049527 1.0626e+06 2024-05-09 05:33:00,629 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.146855 Performance: 67.688 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:33:11,768 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 80.431 -27022 8815.4 -35838 -35838 -0.00068575 -0.00041907 -0.0007048 1.0629e+06 2024-05-09 05:33:25,932 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.145872 Performance: 67.688 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:33:31,438 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 80.253 -26997 8795.8 -35793 -35793 -0.00036193 -0.00055241 -0.00052384 1.0631e+06 2024-05-09 05:33:47,873 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.149442 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:33:54,510 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 79.673 -27175 8732.2 -35907 -35907 -6.667e-05 -0.00071909 -1.9049e-05 1.0633e+06 2024-05-09 05:34:08,719 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.140675 Performance: 67.693 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 05:34:15,805 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 80.859 -26770 8862.2 -35632 -35632 -0.00015239 -0.00057146 -0.00076195 1.0635e+06 2024-05-09 05:34:30,377 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.141654 Performance: 67.695 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 05:34:35,760 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 80.954 -26928 8872.7 -35801 -35801 -0.00046669 -0.00028573 -0.00051431 1.0637e+06 2024-05-09 05:34:49,631 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.141656 Performance: 67.698 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 05:34:56,610 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 80.321 -26799 8803.2 -35603 -35603 -0.00045717 -0.00036193 -0.00084767 1.064e+06 2024-05-09 05:35:09,990 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.135403 Performance: 67.701 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 05:35:15,986 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 79.624 -26976 8726.9 -35703 -35703 -0.00024763 -0.00044764 -0.00024763 1.0642e+06 2024-05-09 05:35:30,051 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.143786 Performance: 67.704 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 05:35:35,734 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 79.88 -27028 8754.9 -35783 -35783 -0.00053336 -0.00040002 -0.00061908 1.0644e+06 2024-05-09 05:35:49,477 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.148543 Performance: 67.707 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 05:35:55,959 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 81.17 -26766 8896.3 -35662 -35662 -0.00063813 -0.00060956 -0.00050955 1.0646e+06 2024-05-09 05:36:09,368 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.145118 Performance: 67.710 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 05:36:15,705 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 79.561 -26849 8720 -35569 -35569 -0.00011429 -0.00026668 -0.00038097 1.0648e+06 2024-05-09 05:36:29,333 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.149889 Performance: 67.713 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:36:35,455 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 80.475 -26769 8820.2 -35589 -35589 -0.00052384 -0.00015239 -0.00040002 1.065e+06 2024-05-09 05:36:49,242 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.137602 Performance: 67.716 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:36:55,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 79.381 -26930 8700.3 -35630 -35630 -0.00025716 -0.0004286 -0.00051431 1.0652e+06 2024-05-09 05:37:09,713 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.138981 Performance: 67.718 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:37:16,849 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 80.732 -27004 8848.4 -35852 -35852 -0.00049527 -0.00053336 -0.00046669 1.0654e+06 2024-05-09 05:37:30,679 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.139285 Performance: 67.721 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:37:37,198 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 80.474 -26988 8820 -35808 -35808 -0.00041907 -0.00034288 -0.00014763 1.0656e+06 2024-05-09 05:37:51,082 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.139426 Performance: 67.724 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:37:57,748 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 80.568 -26854 8830.3 -35685 -35685 -0.00030478 -0.00045717 -0.00076195 1.0658e+06 2024-05-09 05:38:12,871 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.132199 Performance: 67.726 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:38:19,635 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 79.118 -27075 8671.5 -35746 -35746 -0.00030002 -0.00045717 -0.00067623 1.0661e+06 2024-05-09 05:38:33,150 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.131983 Performance: 67.728 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 05:38:39,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 81.31 -26628 8911.6 -35540 -35540 -0.00040002 -0.00055241 -0.00077147 1.0663e+06 2024-05-09 05:38:53,707 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.136335 Performance: 67.731 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:38:58,697 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 80.322 -26867 8803.4 -35671 -35671 -0.00049527 -0.00057146 -0.00051431 1.0665e+06 2024-05-09 05:39:12,637 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.135923 Performance: 67.735 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:39:19,864 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 80.318 -26984 8802.9 -35787 -35787 -0.00038097 -0.00024763 -2.8573e-05 1.0667e+06 2024-05-09 05:39:33,663 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.139260 Performance: 67.737 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:39:40,329 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 80.41 -26970 8813 -35783 -35783 -0.00041907 -0.00045717 -0.00037145 1.0669e+06 2024-05-09 05:39:54,808 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.133642 Performance: 67.739 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:40:02,199 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 79.423 -27024 8704.9 -35729 -35729 -0.00034288 -0.00072385 -0.00021906 1.0672e+06 2024-05-09 05:40:16,728 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.134226 Performance: 67.741 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:40:24,112 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 80.688 -26810 8843.5 -35654 -35654 -0.00018096 -0.00064766 -0.00072385 1.0674e+06 2024-05-09 05:40:38,665 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.136195 Performance: 67.743 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:40:43,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 80.053 -26855 8773.9 -35628 -35628 -0.00047622 -0.00070004 -0.00055241 1.0676e+06 2024-05-09 05:40:59,354 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.139230 Performance: 67.746 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 05:41:06,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 80.536 -26752 8826.8 -35579 -35579 -0.00010477 0.00015239 -0.00019049 1.0678e+06 2024-05-09 05:41:20,578 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.133523 Performance: 67.748 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 05:41:27,187 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 79.562 -26926 8720.1 -35646 -35646 -0.00054289 -0.00030478 -0.00085719 1.068e+06 2024-05-09 05:41:41,108 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.134343 Performance: 67.751 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 05:41:48,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 79.173 -27066 8677.5 -35743 -35743 -0.00040955 -0.00052384 -0.00055241 1.0682e+06 2024-05-09 05:42:02,062 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.132683 Performance: 67.753 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 05:42:06,670 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 80.858 -26780 8862.1 -35642 -35642 -0.0007429 -0.00053336 -0.00059051 1.0685e+06 2024-05-09 05:42:25,422 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.139410 Performance: 67.754 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 05:42:33,763 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 79.922 -26901 8759.5 -35660 -35660 -3.8097e-05 -9.5243e-06 -0.00076195 1.0688e+06 2024-05-09 05:42:33,796 INFO [main.py:1449]
{rank 0/64} Elapsed time: 1 days 11:25:48.443690 Setup time: 00:00:19.783310 MD loop time: 1 days 11:25:28.660380