2024-05-07 18:14:22,869 INFO [configure_runtime.py:176] {rank 0/128} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:14:22,873 INFO [configure_runtime.py:200] {rank 0/128} Attempting to parse config file out_tempseries_test/a=14.67/T=50/config.tomli as .toml 2024-05-07 18:14:22,876 INFO [configure_runtime.py:222] {rank 0/128} Successfully parsed out_tempseries_test/a=14.67/T=50/config.tomli as .toml file 2024-05-07 18:14:22,876 INFO [configure_runtime.py:226] {rank 0/128} Config: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=50/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [476, 476, 476] sigma: 0 kappa: 1000000 dtype: None box_size: [19.071, 19.071, 19.071] n_print: 100 tau: 0.1 start_temperature: 50 target_temperature: 50 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=50/config.tomli name: None tags: [] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: True coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: 8.86 a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=14.67/T=50/config.tomli out_tempseries_test/a=14.67/T=50/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=14.67/T=50 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 W W: 1.0 2024-05-07 18:14:24,572 WARNING [input_parser.py:712] {rank 0/128} Chi interaction H--H specified in /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=50/config.tomli but no H atoms are present in the specified system (names array) 2024-05-07 18:14:24,590 WARNING [input_parser.py:1051] {rank 0/128} rho0 specified but no barostat,setting rho0 to average density 2024-05-07 18:14:24,590 WARNING [input_parser.py:1152] {rank 0/128} config.n_b not specified.Defaulting to 1 2024-05-07 18:14:24,663 INFO [thermostat.py:36] {rank 0/128} Initialized 8788 velocities, target kinetic energy: 5480.0619701099995, actual kinetic energy generated: 5480.061735247851 2024-05-07 18:14:25,605 INFO [main.py:252]
{rank 0/128} pfft-python processor mesh: (8, 16) 2024-05-07 18:14:55,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 50 1632.4 5480.1 -3847.7 -3847.7 0.00011429 0.00013334 -0.00056194 0 2024-05-07 18:14:55,735 INFO [main.py:766]
{rank 0/128} MD step = 1 2024-05-07 18:15:31,496 INFO [main.py:798]
{rank 0/128} MD step = 100 step time: 00:00:00.288528 Performance: 48.805 ns/day 0.492 hours/ns 2.824 steps/s 2024-05-07 18:15:59,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 50.243 -3389.3 5506.7 -8896 -8896 0.00024763 0.00026668 0.00029049 -72.547 2024-05-07 18:16:35,969 INFO [main.py:798]
{rank 0/128} MD step = 200 step time: 00:00:00.349235 Performance: 34.652 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 18:16:54,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 50.147 -7377.7 5496.2 -12874 -12874 0.00023811 0.00022858 0.00044764 -128.8 2024-05-07 18:17:24,924 INFO [main.py:798]
{rank 0/128} MD step = 300 step time: 00:00:00.267938 Performance: 34.864 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-07 18:17:45,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 50.339 -11950 5517.2 -17467 -17467 0.00015239 0.00027621 0.00020954 -246.37 2024-05-07 18:18:27,933 INFO [main.py:798]
{rank 0/128} MD step = 400 step time: 00:00:00.309309 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 18:18:41,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 50.296 -14914 5512.5 -20426 -20426 0.00028573 0.00026668 0.00038097 -285.66 2024-05-07 18:19:20,201 INFO [main.py:798]
{rank 0/128} MD step = 500 step time: 00:00:00.335026 Performance: 32.735 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 18:19:38,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 49.541 -16563 5429.7 -21992 -21992 0.00019049 0.00028573 0.00034288 -304.07 2024-05-07 18:20:16,122 INFO [main.py:798]
{rank 0/128} MD step = 600 step time: 00:00:00.402413 Performance: 32.415 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 18:20:32,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 49.929 -17667 5472.2 -23140 -23140 0.00021906 0.00015239 0.00020954 -289.96 2024-05-07 18:21:09,913 INFO [main.py:798]
{rank 0/128} MD step = 700 step time: 00:00:00.398961 Performance: 32.373 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-07 18:21:24,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 51.07 -18562 5597.3 -24159 -24159 0.00036193 0.00019049 0.00029525 -257.64 2024-05-07 18:21:59,081 INFO [main.py:798]
{rank 0/128} MD step = 800 step time: 00:00:00.413727 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 18:22:13,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 49.612 -19659 5437.6 -25097 -25097 0.00030478 0.00034288 0.00030002 -236.06 2024-05-07 18:22:49,232 INFO [main.py:798]
{rank 0/128} MD step = 900 step time: 00:00:00.404246 Performance: 32.882 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 18:23:06,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 50.257 -20016 5508.2 -25525 -25525 0.00022858 0.00025716 0.00026668 -193.73 2024-05-07 18:23:42,014 INFO [main.py:798]
{rank 0/128} MD step = 1000 step time: 00:00:00.430311 Performance: 32.867 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 18:23:57,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 49.899 -20996 5469 -26465 -26465 0.00025716 0.00020001 0.00026668 -158.88 2024-05-07 18:24:34,135 INFO [main.py:798]
{rank 0/128} MD step = 1100 step time: 00:00:00.384810 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-07 18:24:53,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 49.635 -21273 5440.1 -26713 -26713 0.00019049 0.00024763 0.00018572 -75.066 2024-05-07 18:25:28,973 INFO [main.py:798]
{rank 0/128} MD step = 1200 step time: 00:00:00.359963 Performance: 32.773 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-07 18:25:42,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 50.048 -21666 5485.3 -27151 -27151 0.00026668 0.00022858 0.0004286 -7.6173 2024-05-07 18:26:16,867 INFO [main.py:798]
{rank 0/128} MD step = 1300 step time: 00:00:00.372149 Performance: 33.006 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 18:26:31,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 49.495 -22300 5424.7 -27725 -27725 0.00028573 0.00019525 0.00028573 27.118 2024-05-07 18:27:06,007 INFO [main.py:798]
{rank 0/128} MD step = 1400 step time: 00:00:00.318328 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 18:27:27,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 50.293 -22637 5512.2 -28149 -28149 0.00022858 0.00022858 0.00041907 102.13 2024-05-07 18:28:04,926 INFO [main.py:798]
{rank 0/128} MD step = 1500 step time: 00:00:00.355665 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 18:28:17,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 50.426 -22834 5526.8 -28360 -28360 0.00015239 0.00028573 0.00022382 173.37 2024-05-07 18:28:54,229 INFO [main.py:798]
{rank 0/128} MD step = 1600 step time: 00:00:00.360297 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-07 18:29:12,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 49.593 -23064 5435.5 -28500 -28500 0.00030478 0.00016191 0.00028573 249.47 2024-05-07 18:29:45,728 INFO [main.py:798]
{rank 0/128} MD step = 1700 step time: 00:00:00.411888 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 18:30:12,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 49.83 -23367 5461.5 -28829 -28829 0.00023811 0.00020477 0.00040955 322.75 2024-05-07 18:30:45,085 INFO [main.py:798]
{rank 0/128} MD step = 1800 step time: 00:00:00.422641 Performance: 32.782 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-07 18:31:04,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 50.172 -23467 5498.9 -28966 -28966 0.00028573 0.00024763 0.00028573 395.14 2024-05-07 18:31:38,605 INFO [main.py:798]
{rank 0/128} MD step = 1900 step time: 00:00:00.378030 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 18:32:05,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 49.623 -23779 5438.7 -29218 -29218 0.00014287 0.00022858 0.00030478 484.63 2024-05-07 18:32:32,305 INFO [main.py:798]
{rank 0/128} MD step = 2000 step time: 00:00:00.279597 Performance: 32.726 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 18:32:45,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 49.908 -23977 5470 -29447 -29447 0.00037145 0.00034764 0.00041907 553.1 2024-05-07 18:33:22,410 INFO [main.py:798]
{rank 0/128} MD step = 2100 step time: 00:00:00.297114 Performance: 32.806 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-07 18:33:36,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 49.656 -24064 5442.3 -29506 -29506 0.00011429 0.00026668 0.0003905 661.41 2024-05-07 18:34:12,932 INFO [main.py:798]
{rank 0/128} MD step = 2200 step time: 00:00:00.260974 Performance: 32.867 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 18:34:31,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 49.218 -24359 5394.4 -29753 -29753 0.00026192 0.00036193 0.00020001 728.6 2024-05-07 18:35:09,520 INFO [main.py:798]
{rank 0/128} MD step = 2300 step time: 00:00:00.339373 Performance: 32.758 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 18:35:34,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 50.142 -24496 5495.6 -29991 -29991 0.00022858 0.00030478 0.00032859 838.58 2024-05-07 18:36:13,808 INFO [main.py:798]
{rank 0/128} MD step = 2400 step time: 00:00:00.402529 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 18:36:26,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 49.863 -24592 5465 -30057 -30057 0.00033335 0.00025716 0.00024763 927.19 2024-05-07 18:36:58,429 INFO [main.py:798]
{rank 0/128} MD step = 2500 step time: 00:00:00.360038 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 18:37:24,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 50.125 -24638 5493.7 -30132 -30132 0.00022858 0.00028573 0.00030478 1026.7 2024-05-07 18:37:57,114 INFO [main.py:798]
{rank 0/128} MD step = 2600 step time: 00:00:00.302328 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 18:38:24,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 50.545 -24774 5539.8 -30314 -30314 0.00030478 0.00017144 0.00040002 1115.3 2024-05-07 18:38:58,065 INFO [main.py:798]
{rank 0/128} MD step = 2700 step time: 00:00:00.367029 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 18:39:10,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 50.671 -24969 5553.6 -30523 -30523 0.00028573 0.00022858 0.00022858 1227.8 2024-05-07 18:39:47,506 INFO [main.py:798]
{rank 0/128} MD step = 2800 step time: 00:00:00.367367 Performance: 32.446 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 18:40:00,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 50.044 -25225 5484.9 -30710 -30710 0.00022858 0.00020001 0.00036193 1299.4 2024-05-07 18:40:37,216 INFO [main.py:798]
{rank 0/128} MD step = 2900 step time: 00:00:00.403117 Performance: 32.520 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 18:40:51,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 50.466 -25258 5531.1 -30789 -30789 0.00020954 0.00022858 0.00023335 1415.2 2024-05-07 18:41:26,902 INFO [main.py:798]
{rank 0/128} MD step = 3000 step time: 00:00:00.379301 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 18:41:44,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 50.466 -25405 5531.1 -30937 -30937 0.00012382 0.00017144 0.00041907 1498.2 2024-05-07 18:42:16,619 INFO [main.py:798]
{rank 0/128} MD step = 3100 step time: 00:00:00.342409 Performance: 32.656 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 18:42:28,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 49.66 -25603 5442.8 -31046 -31046 0.00011429 0.00026668 0.00019525 1582.9 2024-05-07 18:42:59,094 INFO [main.py:798]
{rank 0/128} MD step = 3200 step time: 00:00:00.277629 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 18:43:14,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 49.179 -25752 5390.1 -31142 -31142 0.00021906 0.00027621 0.00038097 1673.1 2024-05-07 18:43:54,846 INFO [main.py:798]
{rank 0/128} MD step = 3300 step time: 00:00:00.255100 Performance: 32.799 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-07 18:44:07,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 49.823 -25980 5460.7 -31440 -31440 0.00019049 8.5719e-05 0.00024763 1744.6 2024-05-07 18:44:47,407 INFO [main.py:798]
{rank 0/128} MD step = 3400 step time: 00:00:00.286485 Performance: 32.801 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-07 18:45:18,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 50.385 -26177 5522.2 -31699 -31699 5.7146e-05 0.00022858 0.00047622 1833.3 2024-05-07 18:45:53,729 INFO [main.py:798]
{rank 0/128} MD step = 3500 step time: 00:00:00.376643 Performance: 32.561 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 18:46:11,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 50.282 -26235 5511 -31746 -31746 0.00020001 0.0002143 0.00038097 1962.9 2024-05-07 18:46:46,963 INFO [main.py:798]
{rank 0/128} MD step = 3600 step time: 00:00:00.366239 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 18:47:04,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 50.338 -26281 5517.1 -31798 -31798 0.00019049 8.5719e-05 0.00033335 2084.7 2024-05-07 18:47:40,016 INFO [main.py:798]
{rank 0/128} MD step = 3700 step time: 00:00:00.373981 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 18:47:54,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 49.956 -26326 5475.2 -31801 -31801 0.00024763 0.00013334 0.00020954 2161 2024-05-07 18:48:29,814 INFO [main.py:798]
{rank 0/128} MD step = 3800 step time: 00:00:00.425066 Performance: 32.611 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 18:48:41,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 49.107 -26567 5382.2 -31949 -31949 0.00022382 0.00038097 0.00034764 2270.6 2024-05-07 18:49:14,353 INFO [main.py:798]
{rank 0/128} MD step = 3900 step time: 00:00:00.380958 Performance: 32.745 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 18:49:28,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 49.808 -26735 5459 -32194 -32194 0.00026668 0.00025716 0.00036193 2370.7 2024-05-07 18:50:04,013 INFO [main.py:798]
{rank 0/128} MD step = 4000 step time: 00:00:00.357668 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-07 18:50:14,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 50.356 -26649 5519.1 -32168 -32168 0.00015239 0.00016191 0.00034288 2497.4 2024-05-07 18:50:49,175 INFO [main.py:798]
{rank 0/128} MD step = 4100 step time: 00:00:00.361071 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-07 18:51:01,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 49.781 -26832 5456.1 -32288 -32288 0.00038097 0.00019049 0.00026668 2594.9 2024-05-07 18:51:34,578 INFO [main.py:798]
{rank 0/128} MD step = 4200 step time: 00:00:00.358510 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 18:51:47,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 49.414 -26807 5415.9 -32223 -32223 0.00019049 0.00026668 0.00032383 2723.8 2024-05-07 18:52:23,618 INFO [main.py:798]
{rank 0/128} MD step = 4300 step time: 00:00:00.308923 Performance: 33.063 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 18:52:37,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 49.762 -26796 5454 -32250 -32250 0.00022858 0.00024763 0.00019049 2833.2 2024-05-07 18:53:12,665 INFO [main.py:798]
{rank 0/128} MD step = 4400 step time: 00:00:00.313363 Performance: 33.109 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 18:53:53,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 49.126 -26932 5384.3 -32317 -32317 0.00038097 0.00017144 0.00036193 2965.3 2024-05-07 18:54:31,420 INFO [main.py:798]
{rank 0/128} MD step = 4500 step time: 00:00:00.364677 Performance: 32.739 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 18:54:46,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 50.203 -26850 5502.4 -32352 -32352 0.00019049 0.00026668 0.00026668 3083.4 2024-05-07 18:55:20,841 INFO [main.py:798]
{rank 0/128} MD step = 4600 step time: 00:00:00.355281 Performance: 32.784 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-07 18:55:31,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 50.66 -26798 5552.4 -32350 -32350 0.00032383 9.5243e-05 0.00032383 3191 2024-05-07 18:56:08,199 INFO [main.py:798]
{rank 0/128} MD step = 4700 step time: 00:00:00.429864 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-07 18:56:23,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 50.631 -27014 5549.2 -32564 -32564 0.00022858 0.00013334 0.00038097 3308 2024-05-07 18:57:00,551 INFO [main.py:798]
{rank 0/128} MD step = 4800 step time: 00:00:00.415574 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 18:57:15,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 50.091 -26988 5490 -32478 -32478 0.00017144 0.00022858 0.00021906 3421.1 2024-05-07 18:57:48,334 INFO [main.py:798]
{rank 0/128} MD step = 4900 step time: 00:00:00.365166 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-07 18:58:04,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 50.163 -27077 5497.9 -32575 -32575 0.00030478 0.00019049 0.00028573 3524 2024-05-07 18:58:36,067 INFO [main.py:798]
{rank 0/128} MD step = 5000 step time: 00:00:00.372233 Performance: 32.980 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 18:58:51,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 49.267 -27223 5399.8 -32623 -32623 0.00037145 0.00016191 0.00024763 3623.6 2024-05-07 18:59:27,356 INFO [main.py:798]
{rank 0/128} MD step = 5100 step time: 00:00:00.305557 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-07 18:59:52,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 50.334 -26990 5516.6 -32506 -32506 0.00032383 0.00020954 0.00019049 3753 2024-05-07 19:00:28,390 INFO [main.py:798]
{rank 0/128} MD step = 5200 step time: 00:00:00.320374 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 19:00:42,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 49.897 -27056 5468.8 -32525 -32525 0.00024763 0.00023811 0.00026668 3855.6 2024-05-07 19:01:20,303 INFO [main.py:798]
{rank 0/128} MD step = 5300 step time: 00:00:00.384955 Performance: 32.896 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-07 19:01:32,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 50.163 -27190 5497.9 -32688 -32688 0.00030478 0.00014287 0.00041907 3984 2024-05-07 19:02:09,330 INFO [main.py:798]
{rank 0/128} MD step = 5400 step time: 00:00:00.395275 Performance: 32.937 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-07 19:02:21,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 49.472 -27283 5422.2 -32705 -32705 0.00020954 0.00030478 0.00022858 4072.2 2024-05-07 19:02:54,592 INFO [main.py:798]
{rank 0/128} MD step = 5500 step time: 00:00:00.341830 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 19:03:07,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 50.383 -27205 5522 -32727 -32727 0.00032383 0.00026668 0.00036193 4205.3 2024-05-07 19:03:43,929 INFO [main.py:798]
{rank 0/128} MD step = 5600 step time: 00:00:00.295055 Performance: 33.053 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 19:03:56,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 50.091 -27292 5490 -32782 -32782 0.00021906 0.00014287 0.0003905 4316.9 2024-05-07 19:04:31,177 INFO [main.py:798]
{rank 0/128} MD step = 5700 step time: 00:00:00.343799 Performance: 33.109 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 19:04:43,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 50.132 -27267 5494.6 -32762 -32762 0.0003524 0.00026192 0.00022858 4410.5 2024-05-07 19:05:18,891 INFO [main.py:798]
{rank 0/128} MD step = 5800 step time: 00:00:00.293084 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-07 19:05:32,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 50.649 -27180 5551.1 -32731 -32731 0.00021906 0.0002143 0.00038097 4535.4 2024-05-07 19:06:08,468 INFO [main.py:798]
{rank 0/128} MD step = 5900 step time: 00:00:00.309126 Performance: 33.185 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 19:06:20,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 49.683 -27342 5445.3 -32787 -32787 8.5719e-05 0.00024763 0.00021906 4663.8 2024-05-07 19:06:58,654 INFO [main.py:798]
{rank 0/128} MD step = 6000 step time: 00:00:00.303300 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 19:07:18,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 50.48 -27231 5532.6 -32764 -32764 0.00020477 0.00019049 0.00032383 4776.5 2024-05-07 19:07:56,343 INFO [main.py:798]
{rank 0/128} MD step = 6100 step time: 00:00:00.399388 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 19:08:09,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 49.586 -27396 5434.7 -32831 -32831 0.00032383 0.00020954 0.00030478 4897.8 2024-05-07 19:08:45,056 INFO [main.py:798]
{rank 0/128} MD step = 6200 step time: 00:00:00.432785 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 19:08:58,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 50.06 -27329 5486.6 -32816 -32816 0.00023811 0.00022858 0.00024763 4990.4 2024-05-07 19:09:31,921 INFO [main.py:798]
{rank 0/128} MD step = 6300 step time: 00:00:00.308520 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-07 19:09:51,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 50.404 -27404 5524.3 -32929 -32929 0.00040002 0.00022858 0.00038097 5122.8 2024-05-07 19:10:29,253 INFO [main.py:798]
{rank 0/128} MD step = 6400 step time: 00:00:00.344341 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 19:10:41,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 49.573 -27443 5433.3 -32876 -32876 0.00030478 0.00034288 0.00025716 5262.6 2024-05-07 19:11:20,189 INFO [main.py:798]
{rank 0/128} MD step = 6500 step time: 00:00:00.382662 Performance: 33.192 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 19:11:32,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 50.182 -27546 5500 -33046 -33046 0.00040002 0.00024763 0.00030478 5329.2 2024-05-07 19:12:11,703 INFO [main.py:798]
{rank 0/128} MD step = 6600 step time: 00:00:00.362612 Performance: 33.197 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 19:12:26,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 50.519 -27448 5537 -32985 -32985 0.00026668 0.00026668 0.00031907 5475.7 2024-05-07 19:12:58,164 INFO [main.py:798]
{rank 0/128} MD step = 6700 step time: 00:00:00.360588 Performance: 33.251 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-07 19:13:12,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 50.547 -27487 5540 -33027 -33027 0.00021906 0.00015239 6.667e-05 5588.8 2024-05-07 19:13:47,630 INFO [main.py:798]
{rank 0/128} MD step = 6800 step time: 00:00:00.384061 Performance: 33.274 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 19:14:03,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 50.113 -27607 5492.5 -33100 -33100 0.00024763 0.00032383 0.00030478 5688 2024-05-07 19:14:38,289 INFO [main.py:798]
{rank 0/128} MD step = 6900 step time: 00:00:00.387607 Performance: 33.286 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 19:14:53,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 48.905 -27819 5360 -33180 -33180 0.00032383 0.00029525 0.00019049 5808.6 2024-05-07 19:15:26,907 INFO [main.py:798]
{rank 0/128} MD step = 7000 step time: 00:00:00.303923 Performance: 33.316 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 19:15:40,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 49.539 -27687 5429.6 -33117 -33117 0.00017144 0.00020954 0.00032383 5935.9 2024-05-07 19:16:17,158 INFO [main.py:798]
{rank 0/128} MD step = 7100 step time: 00:00:00.298479 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 19:16:36,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 49.951 -27773 5474.7 -33247 -33247 0.00042383 0.00030478 0.00026668 6030.2 2024-05-07 19:17:12,495 INFO [main.py:798]
{rank 0/128} MD step = 7200 step time: 00:00:00.301463 Performance: 33.300 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 19:17:36,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 50.253 -27663 5507.8 -33171 -33171 0.00019049 0.00028573 0.00034288 6144.4 2024-05-07 19:18:14,177 INFO [main.py:798]
{rank 0/128} MD step = 7300 step time: 00:00:00.342015 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 19:18:34,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 50.229 -27828 5505.2 -33333 -33333 0.00026668 0.00019049 0.00034288 6273.5 2024-05-07 19:19:10,474 INFO [main.py:798]
{rank 0/128} MD step = 7400 step time: 00:00:00.350064 Performance: 33.177 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 19:19:27,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 49.037 -28050 5374.5 -33424 -33424 0.00030478 0.00012382 0.00049527 6356 2024-05-07 19:20:07,348 INFO [main.py:798]
{rank 0/128} MD step = 7500 step time: 00:00:00.357457 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 19:20:30,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 50.72 -27787 5559 -33346 -33346 0.00026668 0.00027621 0.00028573 6486.3 2024-05-07 19:21:09,342 INFO [main.py:798]
{rank 0/128} MD step = 7600 step time: 00:00:00.306442 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 19:21:34,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 49.896 -28177 5468.7 -33646 -33646 0.00030478 0.00028573 0.00028573 6567.4 2024-05-07 19:22:11,533 INFO [main.py:798]
{rank 0/128} MD step = 7700 step time: 00:00:00.317168 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 19:23:05,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 49.772 -28068 5455.1 -33523 -33523 0.0003524 0.00030478 0.00015239 6712.1 2024-05-07 19:23:41,997 INFO [main.py:798]
{rank 0/128} MD step = 7800 step time: 00:00:00.383892 Performance: 32.669 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 19:24:07,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 49.809 -28171 5459.1 -33630 -33630 0.00025716 0.00023811 0.00016191 6786.2 2024-05-07 19:24:45,230 INFO [main.py:798]
{rank 0/128} MD step = 7900 step time: 00:00:00.451362 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 19:25:04,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 50.123 -28051 5493.6 -33545 -33545 0.00020954 0.00024763 0.00046669 6902.3 2024-05-07 19:25:41,435 INFO [main.py:798]
{rank 0/128} MD step = 8000 step time: 00:00:00.399919 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:26:00,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 49.453 -28255 5420.1 -33676 -33676 0.00022858 0.00022858 0.00032383 6997.2 2024-05-07 19:26:38,626 INFO [main.py:798]
{rank 0/128} MD step = 8100 step time: 00:00:00.373443 Performance: 32.533 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:27:30,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 49.749 -28306 5452.5 -33758 -33758 0.00045241 0.00017144 0.00026668 7118 2024-05-07 19:28:06,067 INFO [main.py:798]
{rank 0/128} MD step = 8200 step time: 00:00:00.411926 Performance: 32.278 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-07 19:28:26,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 50.228 -28294 5505.1 -33800 -33800 0.00022858 5.7146e-05 0.0003143 7216.1 2024-05-07 19:29:02,293 INFO [main.py:798]
{rank 0/128} MD step = 8300 step time: 00:00:00.441513 Performance: 32.259 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 19:30:15,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 49.657 -28311 5442.5 -33753 -33753 0.00015239 0.00019525 0.00028573 7366.8 2024-05-07 19:30:52,212 INFO [main.py:798]
{rank 0/128} MD step = 8400 step time: 00:00:00.335332 Performance: 31.860 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-07 19:31:25,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 50.162 -28305 5497.8 -33803 -33803 0.00015477 0.00013334 9.5243e-05 7479 2024-05-07 19:32:01,915 INFO [main.py:798]
{rank 0/128} MD step = 8500 step time: 00:00:00.390505 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 19:32:31,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 50.412 -28505 5525.2 -34031 -34031 0.00032383 0.00026668 0.00026668 7601.6 2024-05-07 19:33:07,858 INFO [main.py:798]
{rank 0/128} MD step = 8600 step time: 00:00:00.401163 Performance: 31.675 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 19:33:44,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 49.976 -28446 5477.5 -33924 -33924 0.00016191 0.00015239 0.00038097 7742.5 2024-05-07 19:34:20,861 INFO [main.py:798]
{rank 0/128} MD step = 8700 step time: 00:00:00.347950 Performance: 31.553 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-07 19:34:54,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 49.533 -28501 5428.9 -33930 -33930 0.00022858 0.00024763 0.00030478 7836.4 2024-05-07 19:35:30,137 INFO [main.py:798]
{rank 0/128} MD step = 8800 step time: 00:00:00.330980 Performance: 31.458 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 19:35:49,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 50.516 -28434 5536.6 -33971 -33971 0.00017144 0.00028573 0.00030478 7976.5 2024-05-07 19:36:28,935 INFO [main.py:798]
{rank 0/128} MD step = 8900 step time: 00:00:00.349661 Performance: 31.433 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-07 19:36:49,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 50.295 -28505 5512.3 -34018 -34018 0.00015239 7.6195e-05 0.00040002 8091.5 2024-05-07 19:37:26,629 INFO [main.py:798]
{rank 0/128} MD step = 9000 step time: 00:00:00.371623 Performance: 31.416 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 19:37:52,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 50.184 -28644 5500.3 -34145 -34145 0.0002143 0.00014763 0.00025716 8227.6 2024-05-07 19:38:32,112 INFO [main.py:798]
{rank 0/128} MD step = 9100 step time: 00:00:00.329605 Performance: 31.350 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-07 19:38:48,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 50.025 -28757 5482.8 -34240 -34240 0.00022858 0.00014287 0.00030478 8339.3 2024-05-07 19:39:25,897 INFO [main.py:798]
{rank 0/128} MD step = 9200 step time: 00:00:00.311472 Performance: 31.359 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:39:47,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 50.142 -28660 5495.6 -34155 -34155 0.00015239 0.00024763 0.00021906 8469 2024-05-07 19:40:25,113 INFO [main.py:798]
{rank 0/128} MD step = 9300 step time: 00:00:00.392460 Performance: 31.333 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:40:41,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 50.813 -28545 5569.1 -34114 -34114 0.00026668 1.9049e-05 0.00030002 8603.3 2024-05-07 19:41:17,740 INFO [main.py:798]
{rank 0/128} MD step = 9400 step time: 00:00:00.410120 Performance: 31.349 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-07 19:41:41,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 49.911 -28591 5470.3 -34061 -34061 0.00032859 0.0002143 0.00034288 8719.9 2024-05-07 19:42:17,056 INFO [main.py:798]
{rank 0/128} MD step = 9500 step time: 00:00:00.416948 Performance: 31.324 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:42:36,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 50.264 -28720 5509 -34229 -34229 0.00019049 0.00021906 0.00038097 8840.7 2024-05-07 19:43:13,404 INFO [main.py:798]
{rank 0/128} MD step = 9600 step time: 00:00:00.407895 Performance: 31.317 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-07 19:43:33,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 50.42 -28753 5526 -34279 -34279 0.00015715 0.00014287 0.00020954 8962.2 2024-05-07 19:44:07,856 INFO [main.py:798]
{rank 0/128} MD step = 9700 step time: 00:00:00.552403 Performance: 31.321 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:44:33,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 50.044 -28665 5484.8 -34150 -34150 0.00020954 0.00020001 0.00024287 9113.8 2024-05-07 19:45:09,676 INFO [main.py:798]
{rank 0/128} MD step = 9800 step time: 00:00:00.404056 Performance: 31.282 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-07 19:45:24,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 50.025 -28691 5482.8 -34174 -34174 0.00024763 0.00028573 0.00034288 9207.4 2024-05-07 19:46:02,670 INFO [main.py:798]
{rank 0/128} MD step = 9900 step time: 00:00:00.372956 Performance: 31.295 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-07 19:46:16,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 49.859 -28891 5464.6 -34355 -34355 0.00026668 0.00015239 0.00041907 9318 2024-05-07 19:46:52,050 INFO [main.py:798]
{rank 0/128} MD step = 10000 step time: 00:00:00.363749 Performance: 31.328 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:47:04,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 50.482 -29006 5532.9 -34539 -34539 0.00032383 0.00015715 0.00034288 9444.8 2024-05-07 19:47:39,733 INFO [main.py:798]
{rank 0/128} MD step = 10100 step time: 00:00:00.338851 Performance: 31.370 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:47:52,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 50.032 -29004 5483.6 -34488 -34488 0.00020954 0.00020954 0.00022858 9571.3 2024-05-07 19:48:29,517 INFO [main.py:798]
{rank 0/128} MD step = 10200 step time: 00:00:00.375960 Performance: 31.400 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 19:48:42,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 50.132 -28982 5494.5 -34477 -34477 0.00030478 0.0002143 0.00028573 9692.7 2024-05-07 19:49:18,066 INFO [main.py:798]
{rank 0/128} MD step = 10300 step time: 00:00:00.314559 Performance: 31.436 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 19:49:34,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 49.42 -29119 5416.5 -34536 -34536 0.00028573 0.00026668 0.00025716 9831.7 2024-05-07 19:50:12,769 INFO [main.py:798]
{rank 0/128} MD step = 10400 step time: 00:00:00.332943 Performance: 31.438 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 19:50:39,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 49.326 -29192 5406.2 -34598 -34598 0.00045717 0.00024763 0.00047622 9956.1 2024-05-07 19:51:18,166 INFO [main.py:798]
{rank 0/128} MD step = 10500 step time: 00:00:00.276360 Performance: 31.381 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 19:51:36,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 49.91 -29109 5470.2 -34579 -34579 0.00025716 0.00024763 0.00038097 10056 2024-05-07 19:52:17,426 INFO [main.py:798]
{rank 0/128} MD step = 10600 step time: 00:00:00.391523 Performance: 31.358 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:52:39,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 50.588 -29246 5544.5 -34790 -34790 0.00018572 0.00019049 0.00041907 10175 2024-05-07 19:53:19,472 INFO [main.py:798]
{rank 0/128} MD step = 10700 step time: 00:00:00.344679 Performance: 31.321 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:53:34,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 50.568 -29381 5542.4 -34923 -34923 0.00019049 0.00021906 0.00029525 10281 2024-05-07 19:54:14,092 INFO [main.py:798]
{rank 0/128} MD step = 10800 step time: 00:00:00.387174 Performance: 31.324 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:54:35,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 50.08 -29304 5488.8 -34793 -34793 0.00019049 0.00041907 0.00027621 10415 2024-05-07 19:55:12,405 INFO [main.py:798]
{rank 0/128} MD step = 10900 step time: 00:00:00.312140 Performance: 31.308 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-07 19:55:28,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 50.29 -29335 5511.9 -34847 -34847 0.00023811 0.00027621 0.00030478 10543 2024-05-07 19:56:00,665 INFO [main.py:798]
{rank 0/128} MD step = 11000 step time: 00:00:00.295384 Performance: 31.344 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-07 19:56:14,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 50.426 -29331 5526.7 -34858 -34858 0.00045717 0.00026668 0.00041907 10665 2024-05-07 19:56:50,447 INFO [main.py:798]
{rank 0/128} MD step = 11100 step time: 00:00:00.303718 Performance: 31.371 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:57:07,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 50.24 -29396 5506.4 -34902 -34902 0.00028573 0.00024763 0.0003143 10805 2024-05-07 19:57:42,542 INFO [main.py:798]
{rank 0/128} MD step = 11200 step time: 00:00:00.303282 Performance: 31.386 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 19:58:07,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 50.198 -29476 5501.7 -34978 -34978 0.00038097 0.00020001 0.00047622 10887 2024-05-07 19:58:41,166 INFO [main.py:798]
{rank 0/128} MD step = 11300 step time: 00:00:00.322851 Performance: 31.368 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:58:55,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 49.108 -29487 5382.3 -34869 -34869 0.00025716 0.00032383 0.0003905 11034 2024-05-07 19:59:28,796 INFO [main.py:798]
{rank 0/128} MD step = 11400 step time: 00:00:00.297444 Performance: 31.406 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 19:59:50,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 49.519 -29574 5427.3 -35001 -35001 0.00026668 0.00029525 0.00049527 11151 2024-05-07 20:00:25,443 INFO [main.py:798]
{rank 0/128} MD step = 11500 step time: 00:00:00.310855 Performance: 31.398 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 20:00:42,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 50.123 -29343 5493.6 -34836 -34836 0.00022858 0.00019049 0.00022858 11294 2024-05-07 20:01:20,576 INFO [main.py:798]
{rank 0/128} MD step = 11600 step time: 00:00:00.346974 Performance: 31.397 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 20:01:35,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 49.801 -29471 5458.3 -34930 -34930 0.00024763 0.00026668 0.00022858 11419 2024-05-07 20:02:15,540 INFO [main.py:798]
{rank 0/128} MD step = 11700 step time: 00:00:00.348296 Performance: 31.397 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 20:02:32,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 49.07 -29515 5378.1 -34893 -34893 0.00034288 0.00025716 0.00026668 11504 2024-05-07 20:03:08,702 INFO [main.py:798]
{rank 0/128} MD step = 11800 step time: 00:00:00.317377 Performance: 31.406 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:03:26,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 50.402 -29497 5524.1 -35021 -35021 0.00022858 0.00029525 0.00034764 11626 2024-05-07 20:04:06,321 INFO [main.py:798]
{rank 0/128} MD step = 11900 step time: 00:00:00.370814 Performance: 31.394 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 20:04:23,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 49.871 -29449 5465.9 -34915 -34915 0.00020954 0.00034764 0.00016191 11773 2024-05-07 20:05:03,513 INFO [main.py:798]
{rank 0/128} MD step = 12000 step time: 00:00:00.366324 Performance: 31.384 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 20:05:19,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 49.855 -29559 5464.2 -35023 -35023 0.00019049 0.00014763 0.00022858 11853 2024-05-07 20:05:57,932 INFO [main.py:798]
{rank 0/128} MD step = 12100 step time: 00:00:00.338559 Performance: 31.387 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 20:06:30,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 49.773 -29471 5455.1 -34927 -34927 0.00029049 0.00020954 0.00032383 12003 2024-05-07 20:07:07,157 INFO [main.py:798]
{rank 0/128} MD step = 12200 step time: 00:00:00.310811 Performance: 31.321 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 20:07:25,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 50.067 -29357 5487.4 -34845 -34845 0.00022858 0.00024287 0.00053336 12174 2024-05-07 20:08:01,920 INFO [main.py:798]
{rank 0/128} MD step = 12300 step time: 00:00:00.376387 Performance: 31.323 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 20:08:18,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 50.264 -29431 5509 -34940 -34940 0.00034288 0.00038097 0.00020954 12274 2024-05-07 20:08:54,384 INFO [main.py:798]
{rank 0/128} MD step = 12400 step time: 00:00:00.363325 Performance: 31.335 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 20:09:12,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 50.701 -29421 5556.8 -34978 -34978 0.00029525 0.00025716 0.00023811 12425 2024-05-07 20:09:47,911 INFO [main.py:798]
{rank 0/128} MD step = 12500 step time: 00:00:00.396144 Performance: 31.342 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-07 20:10:01,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 49.164 -29569 5388.5 -34958 -34958 0.00012858 0.00020001 0.00026906 12531 2024-05-07 20:10:37,601 INFO [main.py:798]
{rank 0/128} MD step = 12600 step time: 00:00:00.358736 Performance: 31.367 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 20:10:53,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 49.744 -29564 5452 -35016 -35016 0.00022858 0.00024763 0.00026668 12669 2024-05-07 20:11:29,440 INFO [main.py:798]
{rank 0/128} MD step = 12700 step time: 00:00:00.308174 Performance: 31.382 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 20:11:44,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 49.703 -29598 5447.6 -35045 -35045 0.00019049 9.5243e-05 0.00030478 12786 2024-05-07 20:12:23,053 INFO [main.py:798]
{rank 0/128} MD step = 12800 step time: 00:00:00.313533 Performance: 31.388 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 20:12:35,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 49.19 -29845 5391.3 -35236 -35236 0.00024763 0.00022858 0.00040002 12906 2024-05-07 20:13:14,938 INFO [main.py:798]
{rank 0/128} MD step = 12900 step time: 00:00:00.354864 Performance: 31.402 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 20:13:26,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 49.85 -29674 5463.6 -35138 -35138 0.00030478 0.00026668 0.00024763 13033 2024-05-07 20:14:06,267 INFO [main.py:798]
{rank 0/128} MD step = 13000 step time: 00:00:00.357770 Performance: 31.418 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:14:20,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 50.121 -29667 5493.3 -35160 -35160 0.00015715 0.00024763 0.00043812 13171 2024-05-07 20:15:02,311 INFO [main.py:798]
{rank 0/128} MD step = 13100 step time: 00:00:00.339865 Performance: 31.414 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:15:16,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 49.908 -29787 5470 -35257 -35257 0.00022858 0.00015239 0.00034288 13266 2024-05-07 20:15:58,148 INFO [main.py:798]
{rank 0/128} MD step = 13200 step time: 00:00:00.336707 Performance: 31.410 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:16:13,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 49.897 -29708 5468.8 -35177 -35177 0.00019049 0.00024763 0.00027621 13417 2024-05-07 20:16:48,944 INFO [main.py:798]
{rank 0/128} MD step = 13300 step time: 00:00:00.356442 Performance: 31.428 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-07 20:17:04,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 50.407 -29675 5524.6 -35200 -35200 0.00018096 0.00020954 0.00022858 13548 2024-05-07 20:17:42,272 INFO [main.py:798]
{rank 0/128} MD step = 13400 step time: 00:00:00.373649 Performance: 31.435 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 20:17:59,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 50.276 -29697 5510.4 -35207 -35207 0.00033335 0.00034288 0.00030478 13699 2024-05-07 20:18:37,967 INFO [main.py:798]
{rank 0/128} MD step = 13500 step time: 00:00:00.405208 Performance: 31.432 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-07 20:18:51,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 49.787 -29838 5456.7 -35295 -35295 0.00020477 0.00028573 0.0003524 13823 2024-05-07 20:19:29,694 INFO [main.py:798]
{rank 0/128} MD step = 13600 step time: 00:00:00.372064 Performance: 31.446 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 20:19:40,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 50.606 -29691 5546.5 -35238 -35238 0.00022858 0.00022858 0.00041907 13960 2024-05-07 20:20:19,245 INFO [main.py:798]
{rank 0/128} MD step = 13700 step time: 00:00:00.380094 Performance: 31.468 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 20:21:01,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 49.967 -29879 5476.4 -35355 -35355 0.00022382 0.00024763 0.00037145 14077 2024-05-07 20:21:38,538 INFO [main.py:798]
{rank 0/128} MD step = 13800 step time: 00:00:00.376332 Performance: 31.368 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 20:21:51,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 49.912 -30065 5470.4 -35536 -35536 0.00022858 0.00017144 0.00041907 14185 2024-05-07 20:22:28,890 INFO [main.py:798]
{rank 0/128} MD step = 13900 step time: 00:00:00.326037 Performance: 31.387 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 20:22:41,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 50.498 -29926 5534.6 -35461 -35461 0.00022858 0.00022858 0.00023811 14341 2024-05-07 20:23:18,637 INFO [main.py:798]
{rank 0/128} MD step = 14000 step time: 00:00:00.361103 Performance: 31.409 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:23:34,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 50.152 -29901 5496.8 -35398 -35398 0.00013334 0.00023811 0.00026668 14463 2024-05-07 20:24:11,142 INFO [main.py:798]
{rank 0/128} MD step = 14100 step time: 00:00:00.352376 Performance: 31.419 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 20:24:33,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 50.201 -29916 5502.1 -35419 -35419 0.00021906 0.00026668 0.00030478 14603 2024-05-07 20:25:04,428 INFO [main.py:798]
{rank 0/128} MD step = 14200 step time: 00:00:00.395479 Performance: 31.426 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-07 20:25:19,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 50.279 -29875 5510.6 -35386 -35386 1.9049e-05 0.00040002 0.00037145 14720 2024-05-07 20:25:53,746 INFO [main.py:798]
{rank 0/128} MD step = 14300 step time: 00:00:00.405570 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 20:26:06,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 49.4 -30133 5414.3 -35548 -35548 0.00019049 0.00022858 0.00036193 14850 2024-05-07 20:26:40,294 INFO [main.py:798]
{rank 0/128} MD step = 14400 step time: 00:00:00.314817 Performance: 31.482 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 20:26:51,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 49.976 -29868 5477.4 -35346 -35346 0.00026192 0.00022858 0.00029525 15009 2024-05-07 20:27:28,164 INFO [main.py:798]
{rank 0/128} MD step = 14500 step time: 00:00:00.325269 Performance: 31.510 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 20:27:38,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 49.785 -29913 5456.5 -35370 -35370 0.00024763 0.00026668 0.00024763 15132 2024-05-07 20:28:13,643 INFO [main.py:798]
{rank 0/128} MD step = 14600 step time: 00:00:00.284529 Performance: 31.546 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-07 20:28:26,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 49.696 -30145 5446.7 -35592 -35592 0.00034288 0.00025716 0.00038097 15249 2024-05-07 20:29:04,265 INFO [main.py:798]
{rank 0/128} MD step = 14700 step time: 00:00:00.359788 Performance: 31.563 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-07 20:29:18,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 50.359 -30183 5519.5 -35703 -35703 0.00022858 0.00022858 0.00032383 15383 2024-05-07 20:29:52,762 INFO [main.py:798]
{rank 0/128} MD step = 14800 step time: 00:00:00.389242 Performance: 31.587 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-07 20:30:03,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 50.053 -30094 5485.9 -35580 -35580 0.00020477 0.00019049 0.00047622 15527 2024-05-07 20:30:36,958 INFO [main.py:798]
{rank 0/128} MD step = 14900 step time: 00:00:00.335077 Performance: 31.628 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-07 20:30:50,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 49.08 -30290 5379.2 -35669 -35669 1.9049e-05 0.00030478 0.0003524 15662 2024-05-07 20:31:26,538 INFO [main.py:798]
{rank 0/128} MD step = 15000 step time: 00:00:00.373808 Performance: 31.647 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-07 20:31:38,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 50.126 -30106 5493.8 -35600 -35600 0.00028573 0.00024763 0.00028573 15782 2024-05-07 20:32:14,772 INFO [main.py:798]
{rank 0/128} MD step = 15100 step time: 00:00:00.331547 Performance: 31.672 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 20:32:28,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 49.419 -30184 5416.3 -35600 -35600 0.00024763 0.00026668 0.00034288 15924 2024-05-07 20:33:04,892 INFO [main.py:798]
{rank 0/128} MD step = 15200 step time: 00:00:00.354179 Performance: 31.689 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-07 20:33:16,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 49.317 -30225 5405.2 -35631 -35631 0.00028573 0.00023811 0.00047622 16067 2024-05-07 20:33:53,166 INFO [main.py:798]
{rank 0/128} MD step = 15300 step time: 00:00:00.343567 Performance: 31.713 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 20:34:05,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 49.414 -30301 5415.9 -35717 -35717 0.00019049 0.00025716 0.00036193 16174 2024-05-07 20:34:40,004 INFO [main.py:798]
{rank 0/128} MD step = 15400 step time: 00:00:00.364434 Performance: 31.742 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 20:34:54,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 50.428 -30131 5527 -35658 -35658 0.00024287 0.00030478 0.00015239 16333 2024-05-07 20:35:29,835 INFO [main.py:798]
{rank 0/128} MD step = 15500 step time: 00:00:00.344885 Performance: 31.759 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 20:35:43,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 50.12 -30172 5493.3 -35666 -35666 0.00030478 0.00010477 0.00029525 16438 2024-05-07 20:36:20,593 INFO [main.py:798]
{rank 0/128} MD step = 15600 step time: 00:00:00.365608 Performance: 31.773 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 20:36:35,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 50.536 -30072 5538.8 -35611 -35611 0.0002524 0.00024763 0.00028573 16577 2024-05-07 20:37:13,245 INFO [main.py:798]
{rank 0/128} MD step = 15700 step time: 00:00:00.367390 Performance: 31.779 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 20:37:42,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 49.763 -30232 5454.1 -35686 -35686 9.5243e-05 0.00021906 0.00020954 16716 2024-05-07 20:38:15,711 INFO [main.py:798]
{rank 0/128} MD step = 15800 step time: 00:00:00.355776 Performance: 31.749 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 20:38:43,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 49.934 -30209 5472.8 -35682 -35682 0.00020001 0.00030478 0.00036193 16826 2024-05-07 20:39:22,359 INFO [main.py:798]
{rank 0/128} MD step = 15900 step time: 00:00:00.324326 Performance: 31.704 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 20:39:37,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 50.116 -30034 5492.8 -35527 -35527 0.00028573 0.00017144 0.00033335 16959 2024-05-07 20:40:15,735 INFO [main.py:798]
{rank 0/128} MD step = 16000 step time: 00:00:00.399335 Performance: 31.708 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 20:40:30,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 50.203 -30156 5502.3 -35658 -35658 0.00036193 0.00026668 0.00018096 17078 2024-05-07 20:41:06,949 INFO [main.py:798]
{rank 0/128} MD step = 16100 step time: 00:00:00.394384 Performance: 31.720 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-07 20:41:20,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 49.662 -30252 5443 -35695 -35695 0.00015239 0.00037621 0.00028573 17215 2024-05-07 20:41:55,396 INFO [main.py:798]
{rank 0/128} MD step = 16200 step time: 00:00:00.394512 Performance: 31.742 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 20:42:12,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 49.601 -30404 5436.3 -35840 -35840 0.00021906 0.00016191 0.00020954 17346 2024-05-07 20:42:46,411 INFO [main.py:798]
{rank 0/128} MD step = 16300 step time: 00:00:00.372367 Performance: 31.754 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 20:43:04,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 50.092 -30459 5490.1 -35949 -35949 0.00026668 0.00029525 0.00049527 17478 2024-05-07 20:43:41,072 INFO [main.py:798]
{rank 0/128} MD step = 16400 step time: 00:00:00.384671 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 20:44:04,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 50.147 -30517 5496.2 -36013 -36013 0.00020477 0.0001762 0.00048574 17626 2024-05-07 20:44:45,174 INFO [main.py:798]
{rank 0/128} MD step = 16500 step time: 00:00:00.440009 Performance: 31.719 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-07 20:45:31,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 49.75 -30490 5452.6 -35943 -35943 0.00032383 0.00023811 0.00030478 17764 2024-05-07 20:46:05,578 INFO [main.py:798]
{rank 0/128} MD step = 16600 step time: 00:00:00.341089 Performance: 31.628 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-07 20:46:27,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 49.379 -30584 5412 -35996 -35996 0.00011429 0.00025716 0.00027621 17883 2024-05-07 20:47:02,845 INFO [main.py:798]
{rank 0/128} MD step = 16700 step time: 00:00:00.371705 Performance: 31.619 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-07 20:47:28,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 50.614 -30334 5547.4 -35881 -35881 0.00020001 0.00030478 0.0003524 18035 2024-05-07 20:48:04,682 INFO [main.py:798]
{rank 0/128} MD step = 16800 step time: 00:00:00.408798 Performance: 31.595 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-07 20:48:31,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 49.869 -30510 5465.7 -35975 -35975 0.00020954 0.00034288 0.00045717 18157 2024-05-07 20:49:08,491 INFO [main.py:798]
{rank 0/128} MD step = 16900 step time: 00:00:00.399543 Performance: 31.563 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-07 20:49:30,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 49.958 -30398 5475.5 -35873 -35873 0.00020954 0.00011429 0.0003524 18312 2024-05-07 20:50:09,214 INFO [main.py:798]
{rank 0/128} MD step = 17000 step time: 00:00:00.435349 Performance: 31.543 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-07 20:50:31,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 50.751 -30367 5562.4 -35930 -35930 0.00015239 0.00026668 0.00034288 18434 2024-05-07 20:51:10,916 INFO [main.py:798]
{rank 0/128} MD step = 17100 step time: 00:00:00.367632 Performance: 31.520 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-07 20:51:33,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 50.487 -30471 5533.5 -36004 -36004 0.00018096 0.00034288 0.00030478 18546 2024-05-07 20:52:09,704 INFO [main.py:798]
{rank 0/128} MD step = 17200 step time: 00:00:00.411119 Performance: 31.507 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 20:52:47,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 50.17 -30340 5498.6 -35838 -35838 0.00027621 0.00011429 0.00029049 18703 2024-05-07 20:53:21,889 INFO [main.py:798]
{rank 0/128} MD step = 17300 step time: 00:00:00.374608 Performance: 31.449 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 20:53:39,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 50.09 -30375 5490 -35865 -35865 0.00022858 0.00026668 0.00042383 18822 2024-05-07 20:54:15,470 INFO [main.py:798]
{rank 0/128} MD step = 17400 step time: 00:00:00.361418 Performance: 31.454 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 20:54:34,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 50.076 -30401 5488.4 -35890 -35890 0.00020001 0.00020954 0.00045717 18972 2024-05-07 20:55:09,573 INFO [main.py:798]
{rank 0/128} MD step = 17500 step time: 00:00:00.358675 Performance: 31.456 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 20:55:27,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 49.805 -30480 5458.7 -35939 -35939 0.00017144 0.00020001 0.00027621 19092 2024-05-07 20:55:59,729 INFO [main.py:798]
{rank 0/128} MD step = 17600 step time: 00:00:00.405029 Performance: 31.472 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 20:56:20,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 50.245 -30414 5506.9 -35921 -35921 0.00026668 0.00028097 0.00030478 19235 2024-05-07 20:56:55,861 INFO [main.py:798]
{rank 0/128} MD step = 17700 step time: 00:00:00.422236 Performance: 31.468 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 20:57:11,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 50.236 -30271 5505.9 -35777 -35777 7.6195e-05 0.00032383 0.00029525 19375 2024-05-07 20:57:44,860 INFO [main.py:798]
{rank 0/128} MD step = 17800 step time: 00:00:00.304004 Performance: 31.487 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 20:58:04,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 49.601 -30438 5436.3 -35874 -35874 0.00015239 0.00015239 0.00036669 19477 2024-05-07 20:58:41,026 INFO [main.py:798]
{rank 0/128} MD step = 17900 step time: 00:00:00.343704 Performance: 31.483 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 20:58:58,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 50.24 -30260 5506.3 -35766 -35766 0.00030478 0.00024763 0.00030478 19621 2024-05-07 20:59:35,101 INFO [main.py:798]
{rank 0/128} MD step = 18000 step time: 00:00:00.303332 Performance: 31.486 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 20:59:53,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 49.635 -30513 5440.1 -35953 -35953 0.00026192 0.00019287 0.00040002 19728 2024-05-07 21:00:28,184 INFO [main.py:798]
{rank 0/128} MD step = 18100 step time: 00:00:00.309921 Performance: 31.491 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 21:00:47,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 50.341 -30473 5517.5 -35991 -35991 0.00022858 0.00015239 0.00024763 19849 2024-05-07 21:01:24,638 INFO [main.py:798]
{rank 0/128} MD step = 18200 step time: 00:00:00.431742 Performance: 31.486 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 21:01:59,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 49.107 -30568 5382.2 -35950 -35950 0.00026668 0.00017144 0.0003143 19977 2024-05-07 21:02:34,790 INFO [main.py:798]
{rank 0/128} MD step = 18300 step time: 00:00:00.354396 Performance: 31.438 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 21:02:52,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 50.099 -30657 5490.9 -36148 -36148 0.00020954 0.00019525 0.00026668 20087 2024-05-07 21:03:31,657 INFO [main.py:798]
{rank 0/128} MD step = 18400 step time: 00:00:00.387804 Performance: 31.433 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-07 21:03:51,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 49.648 -30587 5441.5 -36029 -36029 0.00026668 0.00011429 0.00046669 20239 2024-05-07 21:04:30,148 INFO [main.py:798]
{rank 0/128} MD step = 18500 step time: 00:00:00.314417 Performance: 31.422 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 21:04:52,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 50.769 -30479 5564.3 -36044 -36044 0.00016191 0.00022858 0.00030478 20379 2024-05-07 21:05:30,238 INFO [main.py:798]
{rank 0/128} MD step = 18600 step time: 00:00:00.425092 Performance: 31.406 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 21:05:48,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 49.483 -30548 5423.3 -35971 -35971 0.00011429 0.00025716 0.00026668 20529 2024-05-07 21:06:27,991 INFO [main.py:798]
{rank 0/128} MD step = 18700 step time: 00:00:00.393346 Performance: 31.398 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 21:06:46,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 50.128 -30620 5494.1 -36114 -36114 0.00030478 0.00023811 0.0003524 20635 2024-05-07 21:07:27,192 INFO [main.py:798]
{rank 0/128} MD step = 18800 step time: 00:00:00.361124 Performance: 31.385 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:07:45,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 49.973 -30659 5477.1 -36136 -36136 0.00018096 0.00012382 0.00032383 20779 2024-05-07 21:08:24,923 INFO [main.py:798]
{rank 0/128} MD step = 18900 step time: 00:00:00.322850 Performance: 31.377 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:08:42,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 49.769 -30649 5454.7 -36104 -36104 0.00026668 0.00025716 0.00028097 20933 2024-05-07 21:09:21,557 INFO [main.py:798]
{rank 0/128} MD step = 19000 step time: 00:00:00.328223 Performance: 31.372 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:09:37,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 49.622 -30734 5438.6 -36172 -36172 0.00021906 0.00017144 0.00041907 21045 2024-05-07 21:10:15,569 INFO [main.py:798]
{rank 0/128} MD step = 19100 step time: 00:00:00.339671 Performance: 31.376 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:10:47,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 49.011 -30883 5371.7 -36255 -36255 0.00012382 0.00015239 0.00047622 21157 2024-05-07 21:11:24,312 INFO [main.py:798]
{rank 0/128} MD step = 19200 step time: 00:00:00.317701 Performance: 31.335 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 21:11:38,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 49.697 -30690 5446.9 -36137 -36137 0.00014287 0.00020954 0.0002143 21316 2024-05-07 21:12:15,130 INFO [main.py:798]
{rank 0/128} MD step = 19300 step time: 00:00:00.367149 Performance: 31.348 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-07 21:12:30,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 49.608 -30584 5437.1 -36021 -36021 0.00024763 0.00030478 0.00030478 21476 2024-05-07 21:13:05,123 INFO [main.py:798]
{rank 0/128} MD step = 19400 step time: 00:00:00.367456 Performance: 31.363 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 21:13:29,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 49.84 -30630 5462.6 -36092 -36092 0.00029525 0.00022858 0.00041907 21580 2024-05-07 21:14:01,872 INFO [main.py:798]
{rank 0/128} MD step = 19500 step time: 00:00:00.339356 Performance: 31.358 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 21:14:19,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 50.015 -30566 5481.7 -36048 -36048 0.00032383 0.00016191 0.00034764 21717 2024-05-07 21:14:55,690 INFO [main.py:798]
{rank 0/128} MD step = 19600 step time: 00:00:00.333030 Performance: 31.362 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 21:15:08,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 48.878 -30714 5357.1 -36071 -36071 0.00020954 0.00024763 0.00026668 21850 2024-05-07 21:15:44,506 INFO [main.py:798]
{rank 0/128} MD step = 19700 step time: 00:00:00.311634 Performance: 31.380 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:15:59,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 49.658 -30522 5442.6 -35964 -35964 0.00032383 0.00022858 0.00027621 22003 2024-05-07 21:16:37,000 INFO [main.py:798]
{rank 0/128} MD step = 19800 step time: 00:00:00.414487 Performance: 31.387 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 21:16:52,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 50.662 -30518 5552.7 -36070 -36070 5.7146e-05 0.00017144 0.00030478 22122 2024-05-07 21:17:29,242 INFO [main.py:798]
{rank 0/128} MD step = 19900 step time: 00:00:00.408884 Performance: 31.395 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-07 21:17:41,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 49.433 -30652 5417.9 -36070 -36070 0.00032383 0.00023811 0.00030478 22256 2024-05-07 21:18:19,561 INFO [main.py:798]
{rank 0/128} MD step = 20000 step time: 00:00:00.370342 Performance: 31.409 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 21:18:35,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 48.997 -30571 5370.2 -35942 -35942 0.00028573 0.00024763 0.00033335 22423 2024-05-07 21:19:12,299 INFO [main.py:798]
{rank 0/128} MD step = 20100 step time: 00:00:00.445411 Performance: 31.415 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 21:19:25,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 50.097 -30543 5490.7 -36033 -36033 0.00015239 0.00026668 0.00045717 22538 2024-05-07 21:19:59,467 INFO [main.py:798]
{rank 0/128} MD step = 20200 step time: 00:00:00.484155 Performance: 31.437 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 21:20:17,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 49.257 -30591 5398.6 -35989 -35989 0.00028573 0.00022858 0.00026668 22671 2024-05-07 21:20:48,531 INFO [main.py:798]
{rank 0/128} MD step = 20300 step time: 00:00:00.371465 Performance: 31.454 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 21:21:02,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 49.658 -30490 5442.6 -35932 -35932 0.00016191 0.00047622 0.00022858 22819 2024-05-07 21:21:38,300 INFO [main.py:798]
{rank 0/128} MD step = 20400 step time: 00:00:00.361268 Performance: 31.469 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 21:21:51,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 49.941 -30455 5473.6 -35929 -35929 0 0.00020954 0.00019525 22938 2024-05-07 21:22:27,932 INFO [main.py:798]
{rank 0/128} MD step = 20500 step time: 00:00:00.373254 Performance: 31.483 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 21:23:01,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 50.744 -30442 5561.6 -36004 -36004 0.00019049 0.00022858 0.00034288 23057 2024-05-07 21:23:35,441 INFO [main.py:798]
{rank 0/128} MD step = 20600 step time: 00:00:00.326547 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 21:23:54,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 50.153 -30494 5496.9 -35991 -35991 0.00019049 0.00015715 0.00018572 23204 2024-05-07 21:24:32,982 INFO [main.py:798]
{rank 0/128} MD step = 20700 step time: 00:00:00.383103 Performance: 31.441 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 21:24:49,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 49.952 -30675 5474.8 -36150 -36150 0.00023811 0.00021906 0.0003143 23313 2024-05-07 21:25:24,897 INFO [main.py:798]
{rank 0/128} MD step = 20800 step time: 00:00:00.379097 Performance: 31.449 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-07 21:25:38,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 50.622 -30482 5548.2 -36031 -36031 0.00013334 0.00022858 0.00024763 23440 2024-05-07 21:26:15,204 INFO [main.py:798]
{rank 0/128} MD step = 20900 step time: 00:00:00.371099 Performance: 31.462 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 21:26:30,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 49.565 -30598 5432.4 -36030 -36030 0.00020954 0.00026668 0.00030478 23569 2024-05-07 21:27:08,184 INFO [main.py:798]
{rank 0/128} MD step = 21000 step time: 00:00:00.401457 Performance: 31.467 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 21:27:23,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 49.914 -30467 5470.6 -35937 -35937 5.7146e-05 0.00027621 0.00024763 23710 2024-05-07 21:28:00,351 INFO [main.py:798]
{rank 0/128} MD step = 21100 step time: 00:00:00.416329 Performance: 31.475 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 21:28:10,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 50.76 -30297 5563.3 -35861 -35861 0.00027621 0.00019049 0.00017144 23832 2024-05-07 21:28:43,516 INFO [main.py:798]
{rank 0/128} MD step = 21200 step time: 00:00:00.316118 Performance: 31.507 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 21:28:54,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 50.439 -30467 5528.1 -35995 -35995 0.00013334 0.00027621 0.00024763 23957 2024-05-07 21:29:31,169 INFO [main.py:798]
{rank 0/128} MD step = 21300 step time: 00:00:00.382214 Performance: 31.526 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-07 21:29:43,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 50.345 -30496 5517.9 -36014 -36014 7.6195e-05 0.00028573 0.00032383 24104 2024-05-07 21:30:19,153 INFO [main.py:798]
{rank 0/128} MD step = 21400 step time: 00:00:00.397319 Performance: 31.544 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-07 21:30:30,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 49.868 -30562 5465.6 -36027 -36027 0.00013334 0.00026668 0.00026668 24242 2024-05-07 21:31:06,229 INFO [main.py:798]
{rank 0/128} MD step = 21500 step time: 00:00:00.377632 Performance: 31.565 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-07 21:31:17,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 50.152 -30527 5496.7 -36024 -36024 0.00016191 0.00015239 0.00026668 24357 2024-05-07 21:31:52,960 INFO [main.py:798]
{rank 0/128} MD step = 21600 step time: 00:00:00.373479 Performance: 31.587 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-07 21:32:05,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 49.099 -30544 5381.3 -35926 -35926 0.00020477 0.00028573 0.00053336 24503 2024-05-07 21:32:41,658 INFO [main.py:798]
{rank 0/128} MD step = 21700 step time: 00:00:00.390519 Performance: 31.603 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-07 21:32:52,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 49.543 -30682 5429.9 -36112 -36112 0.00015239 0.00030478 0.00034288 24642 2024-05-07 21:33:24,130 INFO [main.py:798]
{rank 0/128} MD step = 21800 step time: 00:00:00.344082 Performance: 31.635 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-07 21:33:37,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 50.434 -30511 5527.7 -36038 -36038 0.00026668 0.00025716 0.00032383 24770 2024-05-07 21:34:14,042 INFO [main.py:798]
{rank 0/128} MD step = 21900 step time: 00:00:00.342017 Performance: 31.647 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-07 21:34:25,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 49.925 -30668 5471.8 -36139 -36139 0.00015239 0.00032383 0.00024763 24884 2024-05-07 21:34:58,888 INFO [main.py:798]
{rank 0/128} MD step = 22000 step time: 00:00:00.278168 Performance: 31.673 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 21:35:12,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 49.536 -30677 5429.2 -36107 -36107 0.00013334 0.00032383 0.00016906 25038 2024-05-07 21:35:51,860 INFO [main.py:798]
{rank 0/128} MD step = 22100 step time: 00:00:00.311069 Performance: 31.677 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 21:36:05,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 50.347 -30586 5518.1 -36105 -36105 0.00022858 0.00018572 0.00038097 25156 2024-05-07 21:36:44,181 INFO [main.py:798]
{rank 0/128} MD step = 22200 step time: 00:00:00.342230 Performance: 31.683 ns/day 0.758 hours/ns 1.834 steps/s 2024-05-07 21:37:11,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 49.704 -30640 5447.6 -36088 -36088 0.00026668 0.00018572 0.00036193 25307 2024-05-07 21:37:45,816 INFO [main.py:798]
{rank 0/128} MD step = 22300 step time: 00:00:00.378981 Performance: 31.665 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-07 21:38:00,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 50.816 -30618 5569.5 -36188 -36188 0 0.00013334 0.00028573 25417 2024-05-07 21:38:36,867 INFO [main.py:798]
{rank 0/128} MD step = 22400 step time: 00:00:00.413365 Performance: 31.674 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 21:38:59,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 49.511 -30727 5426.5 -36154 -36154 0.00030478 0.00020001 0.0003524 25546 2024-05-07 21:39:32,979 INFO [main.py:798]
{rank 0/128} MD step = 22500 step time: 00:00:00.412242 Performance: 31.670 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 21:39:45,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 49.331 -30869 5406.7 -36276 -36276 0.00015239 0.00023335 0.00029525 25663 2024-05-07 21:40:19,568 INFO [main.py:798]
{rank 0/128} MD step = 22600 step time: 00:00:00.336742 Performance: 31.690 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-07 21:40:30,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 49.445 -30814 5419.2 -36233 -36233 0.00026668 0.00026668 0.00027621 25828 2024-05-07 21:41:05,130 INFO [main.py:798]
{rank 0/128} MD step = 22700 step time: 00:00:00.373270 Performance: 31.713 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 21:41:19,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 50.065 -30803 5487.2 -36290 -36290 0.00034288 0.00010477 0.00029525 25982 2024-05-07 21:41:50,415 INFO [main.py:798]
{rank 0/128} MD step = 22800 step time: 00:00:00.293827 Performance: 31.737 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 21:42:10,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 50.592 -30702 5545 -36247 -36247 0.00010477 0.00021906 0.00023811 26120 2024-05-07 21:42:44,689 INFO [main.py:798]
{rank 0/128} MD step = 22900 step time: 00:00:00.378115 Performance: 31.737 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 21:42:59,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 50.455 -30767 5529.9 -36297 -36297 0.0003524 0.00023811 0.00032383 26262 2024-05-07 21:43:32,861 INFO [main.py:798]
{rank 0/128} MD step = 23000 step time: 00:00:00.343900 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 21:43:48,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 49.728 -30690 5450.3 -36140 -36140 0.00023811 0.00024287 0.00041907 26397 2024-05-07 21:44:23,423 INFO [main.py:798]
{rank 0/128} MD step = 23100 step time: 00:00:00.277060 Performance: 31.763 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 21:44:49,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 50.006 -30754 5480.7 -36235 -36235 0.00022858 0.00022858 0.0003143 26520 2024-05-07 21:45:24,182 INFO [main.py:798]
{rank 0/128} MD step = 23200 step time: 00:00:00.340476 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 21:45:38,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 50.019 -30843 5482.1 -36325 -36325 0.00020954 0.00025716 0.00025716 26657 2024-05-07 21:46:16,051 INFO [main.py:798]
{rank 0/128} MD step = 23300 step time: 00:00:00.394139 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 21:46:28,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 49.598 -30824 5436 -36260 -36260 0.00026668 0.00023335 0.00046431 26797 2024-05-07 21:47:05,900 INFO [main.py:798]
{rank 0/128} MD step = 23400 step time: 00:00:00.387000 Performance: 31.765 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-07 21:47:19,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 50.07 -30715 5487.8 -36203 -36203 0.00015239 0.00026668 0.00036193 26931 2024-05-07 21:47:56,298 INFO [main.py:798]
{rank 0/128} MD step = 23500 step time: 00:00:00.337796 Performance: 31.775 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 21:48:07,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 50.036 -30769 5484 -36253 -36253 0.00015239 0.00020954 0.00026668 27068 2024-05-07 21:48:45,955 INFO [main.py:798]
{rank 0/128} MD step = 23600 step time: 00:00:00.310843 Performance: 31.786 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 21:48:59,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 50.98 -30655 5587.5 -36243 -36243 0.00020954 0.00020954 0.00034288 27207 2024-05-07 21:49:38,191 INFO [main.py:798]
{rank 0/128} MD step = 23700 step time: 00:00:00.315220 Performance: 31.792 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 21:49:50,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 50.25 -30651 5507.4 -36158 -36158 0.00026668 0.00025716 0.00037145 27366 2024-05-07 21:50:24,357 INFO [main.py:798]
{rank 0/128} MD step = 23800 step time: 00:00:00.312742 Performance: 31.812 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 21:50:36,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 49.944 -30772 5474 -36246 -36246 0.00020954 0.00024763 0.00022858 27495 2024-05-07 21:51:15,446 INFO [main.py:798]
{rank 0/128} MD step = 23900 step time: 00:00:00.324910 Performance: 31.820 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 21:51:30,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 49.869 -30775 5465.8 -36241 -36241 0.00028097 0.00029525 0.00028573 27625 2024-05-07 21:52:15,610 INFO [main.py:798]
{rank 0/128} MD step = 24000 step time: 00:00:00.305977 Performance: 31.805 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-07 21:52:29,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 50.2 -30702 5502 -36204 -36204 0.00026668 0.0003143 0.0003143 27778 2024-05-07 21:53:06,236 INFO [main.py:798]
{rank 0/128} MD step = 24100 step time: 00:00:00.344895 Performance: 31.814 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 21:53:19,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 50.196 -30764 5501.5 -36265 -36265 0.00011429 0.00014287 0.00028573 27890 2024-05-07 21:53:59,569 INFO [main.py:798]
{rank 0/128} MD step = 24200 step time: 00:00:00.346997 Performance: 31.817 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 21:54:11,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 49.881 -30735 5467 -36202 -36202 0.00030478 0.00015239 0.00027144 28039 2024-05-07 21:54:46,058 INFO [main.py:798]
{rank 0/128} MD step = 24300 step time: 00:00:00.439360 Performance: 31.836 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-07 21:55:03,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 49.879 -30625 5466.7 -36091 -36091 9.5243e-05 0.00021906 0.00040002 28171 2024-05-07 21:55:42,888 INFO [main.py:798]
{rank 0/128} MD step = 24400 step time: 00:00:00.391115 Performance: 31.829 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-07 21:55:55,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 50.025 -30782 5482.8 -36265 -36265 0.00024763 0.00030002 0.00038097 28296 2024-05-07 21:56:33,788 INFO [main.py:798]
{rank 0/128} MD step = 24500 step time: 00:00:00.451077 Performance: 31.838 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-07 21:56:46,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 50.675 -30522 5554 -36076 -36076 0.00020954 0.00022858 0.00025716 28442 2024-05-07 21:57:16,432 INFO [main.py:798]
{rank 0/128} MD step = 24600 step time: 00:00:00.319049 Performance: 31.865 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-07 21:57:29,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 50.313 -30761 5514.4 -36275 -36275 0.00026668 0.00011429 0.0003524 28559 2024-05-07 21:58:06,614 INFO [main.py:798]
{rank 0/128} MD step = 24700 step time: 00:00:00.279718 Performance: 31.875 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-07 21:58:18,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 49.321 -30898 5405.6 -36304 -36304 0.00023811 0.00024763 0.00051431 28703 2024-05-07 21:58:53,998 INFO [main.py:798]
{rank 0/128} MD step = 24800 step time: 00:00:00.274745 Performance: 31.891 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-07 21:59:07,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 50.177 -30802 5499.4 -36301 -36301 0.00010477 0.00017144 0.00028573 28848 2024-05-07 21:59:44,087 INFO [main.py:798]
{rank 0/128} MD step = 24900 step time: 00:00:00.298725 Performance: 31.901 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-07 22:00:04,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 50.127 -30665 5493.9 -36159 -36159 0.00019287 0.00017144 0.0003143 28996 2024-05-07 22:00:39,652 INFO [main.py:798]
{rank 0/128} MD step = 25000 step time: 00:00:00.379185 Performance: 31.898 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-07 22:00:57,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 49.565 -30864 5432.3 -36297 -36297 0.00017144 0.00019049 0.00030478 29109 2024-05-07 22:01:34,448 INFO [main.py:798]
{rank 0/128} MD step = 25100 step time: 00:00:00.388818 Performance: 31.896 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-07 22:01:49,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 49.616 -30802 5437.9 -36240 -36240 0.00022858 0.00015239 0.0003143 29258 2024-05-07 22:02:23,825 INFO [main.py:798]
{rank 0/128} MD step = 25200 step time: 00:00:00.396978 Performance: 31.907 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-07 22:02:36,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 50.318 -30763 5514.9 -36278 -36278 0.00028573 0.00018096 0.00048574 29397 2024-05-07 22:03:10,259 INFO [main.py:798]
{rank 0/128} MD step = 25300 step time: 00:00:00.302161 Performance: 31.925 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-07 22:03:24,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 49.942 -30846 5473.7 -36320 -36320 0.00015239 0.00015239 0.00029525 29526 2024-05-07 22:04:00,547 INFO [main.py:798]
{rank 0/128} MD step = 25400 step time: 00:00:00.370075 Performance: 31.934 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-07 22:04:13,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 50.038 -30732 5484.2 -36216 -36216 0.00029525 0.00026668 0.00039526 29666 2024-05-07 22:04:50,148 INFO [main.py:798]
{rank 0/128} MD step = 25500 step time: 00:00:00.385580 Performance: 31.945 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-07 22:05:02,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 49.329 -30917 5406.5 -36324 -36324 0.00018096 8.5719e-05 0.00026668 29773 2024-05-07 22:05:39,317 INFO [main.py:798]
{rank 0/128} MD step = 25600 step time: 00:00:00.427799 Performance: 31.956 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-07 22:05:50,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 50.212 -30817 5503.3 -36320 -36320 4.7622e-05 0.00030478 0.00037145 29927 2024-05-07 22:06:24,271 INFO [main.py:798]
{rank 0/128} MD step = 25700 step time: 00:00:00.324665 Performance: 31.977 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-07 22:06:36,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 49.986 -30740 5478.5 -36219 -36219 0.00028573 0.00026668 0.00022858 30078 2024-05-07 22:07:13,347 INFO [main.py:798]
{rank 0/128} MD step = 25800 step time: 00:00:00.310101 Performance: 31.988 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-07 22:07:27,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 49.838 -30879 5462.4 -36341 -36341 0.00013334 0.00018096 0.00022858 30186 2024-05-07 22:08:04,810 INFO [main.py:798]
{rank 0/128} MD step = 25900 step time: 00:00:00.365206 Performance: 31.994 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-07 22:08:15,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 50.158 -30846 5497.4 -36343 -36343 0.00018572 0.00029525 0.00034288 30322 2024-05-07 22:08:51,509 INFO [main.py:798]
{rank 0/128} MD step = 26000 step time: 00:00:00.399104 Performance: 32.011 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-07 22:09:03,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 49.057 -30955 5376.7 -36332 -36332 0.00025716 0.00023811 0.00047622 30486 2024-05-07 22:09:35,500 INFO [main.py:798]
{rank 0/128} MD step = 26100 step time: 00:00:00.371497 Performance: 32.034 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-07 22:09:46,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 50.308 -30874 5513.8 -36388 -36388 9.5243e-05 0.00018096 0.00034288 30619 2024-05-07 22:10:23,211 INFO [main.py:798]
{rank 0/128} MD step = 26200 step time: 00:00:00.279201 Performance: 32.048 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-07 22:10:34,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 50.836 -30700 5571.7 -36271 -36271 0.00028573 0.0003524 0.00040002 30758 2024-05-07 22:11:13,444 INFO [main.py:798]
{rank 0/128} MD step = 26300 step time: 00:00:00.382708 Performance: 32.056 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-07 22:11:27,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 49.797 -30720 5457.9 -36178 -36178 0.00028573 0.00020954 0.00032859 30901 2024-05-07 22:11:59,233 INFO [main.py:798]
{rank 0/128} MD step = 26400 step time: 00:00:00.370763 Performance: 32.074 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-07 22:12:10,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 50.715 -30630 5558.5 -36188 -36188 0.00019049 9.5243e-05 0.00048574 31048 2024-05-07 22:12:45,696 INFO [main.py:798]
{rank 0/128} MD step = 26500 step time: 00:00:00.270774 Performance: 32.091 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 22:12:59,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 50.4 -30800 5523.9 -36324 -36324 0.00026668 0.00024763 0.00030478 31160 2024-05-07 22:13:39,597 INFO [main.py:798]
{rank 0/128} MD step = 26600 step time: 00:00:00.301968 Performance: 32.091 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 22:13:52,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 49.627 -30839 5439.2 -36278 -36278 0.00030478 0.00026668 0.00038097 31298 2024-05-07 22:14:32,382 INFO [main.py:798]
{rank 0/128} MD step = 26700 step time: 00:00:00.414371 Performance: 32.093 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 22:14:45,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 49.273 -30916 5400.4 -36316 -36316 0.00020001 0.00026668 0.00030478 31431 2024-05-07 22:15:23,737 INFO [main.py:798]
{rank 0/128} MD step = 26800 step time: 00:00:00.360109 Performance: 32.099 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-07 22:15:49,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 49.215 -30727 5394 -36121 -36121 0.00023335 0.00017144 0.00032383 31578 2024-05-07 22:16:23,943 INFO [main.py:798]
{rank 0/128} MD step = 26900 step time: 00:00:00.389495 Performance: 32.085 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 22:16:35,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 50.124 -30755 5493.7 -36249 -36249 0 0.00020954 0.00041907 31699 2024-05-07 22:17:07,585 INFO [main.py:798]
{rank 0/128} MD step = 27000 step time: 00:00:00.327393 Performance: 32.107 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-07 22:17:18,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 49.882 -30758 5467.1 -36225 -36225 0.0002524 0.00024763 0.00026668 31853 2024-05-07 22:17:55,079 INFO [main.py:798]
{rank 0/128} MD step = 27100 step time: 00:00:00.392964 Performance: 32.121 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-07 22:18:05,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 50.427 -30753 5526.9 -36280 -36280 0.00022858 0.00036193 0.00046669 31982 2024-05-07 22:18:41,270 INFO [main.py:798]
{rank 0/128} MD step = 27200 step time: 00:00:00.353168 Performance: 32.138 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-07 22:18:54,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 50.214 -30732 5503.5 -36236 -36236 0.00023811 0.00014287 0.00037145 32143 2024-05-07 22:19:28,498 INFO [main.py:798]
{rank 0/128} MD step = 27300 step time: 00:00:00.346443 Performance: 32.152 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-07 22:19:40,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 49.223 -30814 5394.9 -36209 -36209 0.00023335 0.00025716 0.00019049 32280 2024-05-07 22:20:12,699 INFO [main.py:798]
{rank 0/128} MD step = 27400 step time: 00:00:00.306159 Performance: 32.173 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 22:20:24,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 49.257 -30728 5398.6 -36126 -36126 0.00022858 0.00024763 0.0003143 32399 2024-05-07 22:21:03,221 INFO [main.py:798]
{rank 0/128} MD step = 27500 step time: 00:00:00.288072 Performance: 32.180 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 22:21:21,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 49.886 -30639 5467.5 -36106 -36106 0.00026668 0.00019049 0.00038097 32553 2024-05-07 22:22:00,031 INFO [main.py:798]
{rank 0/128} MD step = 27600 step time: 00:00:00.299076 Performance: 32.173 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 22:22:18,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 49.941 -30751 5473.6 -36225 -36225 0.00025716 0.00028573 0.00037145 32651 2024-05-07 22:22:56,947 INFO [main.py:798]
{rank 0/128} MD step = 27700 step time: 00:00:00.297546 Performance: 32.166 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-07 22:23:10,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 50.081 -30760 5488.9 -36249 -36249 0.00023811 0.00029287 0.00024763 32773 2024-05-07 22:23:50,603 INFO [main.py:798]
{rank 0/128} MD step = 27800 step time: 00:00:00.323593 Performance: 32.166 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-07 22:24:06,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 50.515 -30753 5536.5 -36289 -36289 0.00022858 0.00029525 0.00038097 32904 2024-05-07 22:24:39,906 INFO [main.py:798]
{rank 0/128} MD step = 27900 step time: 00:00:00.293718 Performance: 32.176 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 22:24:50,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 50.858 -30659 5574.1 -36233 -36233 0.00020001 0.00012382 0.00026668 33051 2024-05-07 22:25:30,809 INFO [main.py:798]
{rank 0/128} MD step = 28000 step time: 00:00:00.341596 Performance: 32.182 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 22:25:42,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 50 -30752 5480.1 -36232 -36232 0.00022858 0.00038097 0.00045717 33195 2024-05-07 22:26:22,657 INFO [main.py:798]
{rank 0/128} MD step = 28100 step time: 00:00:00.279067 Performance: 32.186 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-07 22:26:36,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 50.655 -30675 5551.9 -36227 -36227 0.00022858 0.00016191 0.00034288 33341 2024-05-07 22:27:12,474 INFO [main.py:798]
{rank 0/128} MD step = 28200 step time: 00:00:00.383059 Performance: 32.194 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-07 22:27:28,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 49.408 -30958 5415.1 -36373 -36373 0.00022858 4.7622e-05 0.00034288 33465 2024-05-07 22:28:04,774 INFO [main.py:798]
{rank 0/128} MD step = 28300 step time: 00:00:00.380100 Performance: 32.197 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-07 22:28:20,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 49.74 -30809 5451.6 -36260 -36260 0.00019049 0.00020001 0.00034288 33613 2024-05-07 22:28:54,831 INFO [main.py:798]
{rank 0/128} MD step = 28400 step time: 00:00:00.401902 Performance: 32.205 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 22:29:08,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 50.136 -30655 5495 -36150 -36150 0.00023811 0.00022858 0.00046669 33772 2024-05-07 22:29:42,918 INFO [main.py:798]
{rank 0/128} MD step = 28500 step time: 00:00:00.387406 Performance: 32.216 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 22:30:11,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 50.106 -30731 5491.7 -36223 -36223 0.00027621 0.00032859 0.00023811 33913 2024-05-07 22:30:45,841 INFO [main.py:798]
{rank 0/128} MD step = 28600 step time: 00:00:00.396314 Performance: 32.197 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-07 22:30:59,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 50.815 -30592 5569.3 -36161 -36161 0.00034288 0.00024763 0.00029525 34049 2024-05-07 22:31:32,804 INFO [main.py:798]
{rank 0/128} MD step = 28700 step time: 00:00:00.410065 Performance: 32.211 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 22:31:46,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 49.996 -30797 5479.6 -36276 -36276 0.0002524 0.00038097 0.00033335 34193 2024-05-07 22:32:20,388 INFO [main.py:798]
{rank 0/128} MD step = 28800 step time: 00:00:00.349784 Performance: 32.224 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 22:32:32,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 50.292 -30678 5512.1 -36190 -36190 0.00020954 0.00030478 0.00023335 34310 2024-05-07 22:33:09,328 INFO [main.py:798]
{rank 0/128} MD step = 28900 step time: 00:00:00.365980 Performance: 32.233 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 22:33:33,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 49.741 -30751 5451.7 -36202 -36202 0.00027621 0.00029525 0.00034288 34440 2024-05-07 22:34:10,700 INFO [main.py:798]
{rank 0/128} MD step = 29000 step time: 00:00:00.403982 Performance: 32.217 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 22:34:22,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 49.962 -30717 5475.9 -36193 -36193 0.00026668 0.00015239 0.00030478 34583 2024-05-07 22:34:57,327 INFO [main.py:798]
{rank 0/128} MD step = 29100 step time: 00:00:00.401442 Performance: 32.232 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 22:35:11,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 50.558 -30678 5541.2 -36219 -36219 0.00022858 0.00027621 0.00026668 34705 2024-05-07 22:35:43,838 INFO [main.py:798]
{rank 0/128} MD step = 29200 step time: 00:00:00.324899 Performance: 32.246 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 22:36:00,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 49.552 -31036 5430.9 -36467 -36467 0.00030478 0.00029049 0.00045717 34831 2024-05-07 22:36:34,948 INFO [main.py:798]
{rank 0/128} MD step = 29300 step time: 00:00:00.331483 Performance: 32.251 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 22:36:48,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 49.622 -31110 5438.6 -36549 -36549 0.00029525 0.00026668 0.0003905 34958 2024-05-07 22:37:23,061 INFO [main.py:798]
{rank 0/128} MD step = 29400 step time: 00:00:00.389986 Performance: 32.263 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 22:37:43,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 50.134 -30977 5494.8 -36471 -36471 0.00015239 0.00017144 0.0003143 35093 2024-05-07 22:38:20,039 INFO [main.py:798]
{rank 0/128} MD step = 29500 step time: 00:00:00.449132 Performance: 32.256 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 22:38:36,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 50.018 -31061 5482.1 -36543 -36543 0.00024763 0.00022858 0.00022858 35239 2024-05-07 22:39:08,979 INFO [main.py:798]
{rank 0/128} MD step = 29600 step time: 00:00:00.384394 Performance: 32.265 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 22:39:23,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 49.77 -30972 5454.8 -36426 -36426 0.00020954 0.00028573 0.00022858 35361 2024-05-07 22:40:00,233 INFO [main.py:798]
{rank 0/128} MD step = 29700 step time: 00:00:00.371654 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 22:40:13,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 49.829 -31108 5461.3 -36569 -36569 0.00015239 0.00016191 0.00043812 35466 2024-05-07 22:40:47,372 INFO [main.py:798]
{rank 0/128} MD step = 29800 step time: 00:00:00.349477 Performance: 32.283 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 22:40:59,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 50.124 -30816 5493.7 -36310 -36310 0.00026668 0.00022858 0.00036193 35657 2024-05-07 22:41:35,775 INFO [main.py:798]
{rank 0/128} MD step = 29900 step time: 00:00:00.368046 Performance: 32.293 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 22:41:50,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 48.953 -31097 5365.3 -36462 -36462 0.00030478 0.00022858 0.00030478 35758 2024-05-07 22:42:23,766 INFO [main.py:798]
{rank 0/128} MD step = 30000 step time: 00:00:00.353054 Performance: 32.304 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 22:42:39,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 51.364 -30881 5629.6 -36510 -36510 0.00026668 0.00019049 0.00026668 35893 2024-05-07 22:43:16,842 INFO [main.py:798]
{rank 0/128} MD step = 30100 step time: 00:00:00.354617 Performance: 32.305 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 22:43:30,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 50.054 -31265 5486 -36751 -36751 0.00025716 0.00022858 0.00028573 35996 2024-05-07 22:44:09,044 INFO [main.py:798]
{rank 0/128} MD step = 30200 step time: 00:00:00.431310 Performance: 32.308 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 22:44:20,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 49.794 -31211 5457.5 -36668 -36668 0.00029525 0.00032383 0.00026668 36154 2024-05-07 22:44:55,183 INFO [main.py:798]
{rank 0/128} MD step = 30300 step time: 00:00:00.329590 Performance: 32.322 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 22:45:06,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 49.792 -31187 5457.3 -36645 -36645 0.00030478 0.00026668 0.00019049 36292 2024-05-07 22:45:40,648 INFO [main.py:798]
{rank 0/128} MD step = 30400 step time: 00:00:00.378893 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 22:45:52,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 50.001 -31358 5480.1 -36838 -36838 0.00033811 0.00025716 0.00048574 36405 2024-05-07 22:46:29,158 INFO [main.py:798]
{rank 0/128} MD step = 30500 step time: 00:00:00.396108 Performance: 32.348 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 22:46:39,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 49.664 -31400 5443.2 -36843 -36843 0.00029764 0.00019049 0.00032383 36516 2024-05-07 22:47:15,314 INFO [main.py:798]
{rank 0/128} MD step = 30600 step time: 00:00:00.453600 Performance: 32.362 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 22:47:25,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 49.451 -31488 5419.8 -36908 -36908 0.00022858 0.00012858 0.00034288 36627 2024-05-07 22:47:59,454 INFO [main.py:798]
{rank 0/128} MD step = 30700 step time: 00:00:00.372227 Performance: 32.381 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 22:48:14,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 49.505 -31327 5425.9 -36753 -36753 0.00026668 0.00023811 0.00014287 36800 2024-05-07 22:48:45,338 INFO [main.py:798]
{rank 0/128} MD step = 30800 step time: 00:00:00.265488 Performance: 32.395 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 22:49:04,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 50.5 -31272 5534.9 -36807 -36807 0.00024763 0.00025716 0.00036193 36916 2024-05-07 22:49:42,880 INFO [main.py:798]
{rank 0/128} MD step = 30900 step time: 00:00:00.274838 Performance: 32.387 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 22:49:56,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 49.7 -31371 5447.2 -36818 -36818 0.00026668 0.00019049 0.00026668 37040 2024-05-07 22:50:35,959 INFO [main.py:798]
{rank 0/128} MD step = 31000 step time: 00:00:00.303422 Performance: 32.388 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 22:50:48,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 50.101 -31303 5491.2 -36794 -36794 0.00011429 0.00015239 0.00027621 37161 2024-05-07 22:51:30,346 INFO [main.py:798]
{rank 0/128} MD step = 31100 step time: 00:00:00.346544 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 22:52:10,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 49.953 -31328 5474.9 -36803 -36803 0.00028573 0.00024763 0.00030478 37318 2024-05-07 22:52:40,640 INFO [main.py:798]
{rank 0/128} MD step = 31200 step time: 00:00:00.395345 Performance: 32.353 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 22:52:55,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 50.348 -31282 5518.2 -36800 -36800 0.00020954 0.00030478 0.00024763 37456 2024-05-07 22:53:30,183 INFO [main.py:798]
{rank 0/128} MD step = 31300 step time: 00:00:00.292743 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 22:53:52,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 49.713 -31254 5448.6 -36703 -36703 0.00019049 0.00022858 0.00034288 37593 2024-05-07 22:54:25,893 INFO [main.py:798]
{rank 0/128} MD step = 31400 step time: 00:00:00.290906 Performance: 32.356 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 22:54:45,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 49.792 -31460 5457.3 -36917 -36917 0.00019049 0.00023335 0.00032383 37697 2024-05-07 22:55:23,630 INFO [main.py:798]
{rank 0/128} MD step = 31500 step time: 00:00:00.272806 Performance: 32.347 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 22:55:42,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 50.176 -31112 5499.4 -36611 -36611 0.00030478 0.00028573 0.00026668 37862 2024-05-07 22:56:23,116 INFO [main.py:798]
{rank 0/128} MD step = 31600 step time: 00:00:00.270270 Performance: 32.336 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 22:56:43,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 49.638 -31351 5440.3 -36791 -36791 0.00025716 0.00023335 0.00028573 37965 2024-05-07 22:57:23,404 INFO [main.py:798]
{rank 0/128} MD step = 31700 step time: 00:00:00.347418 Performance: 32.323 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-07 22:57:46,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 50.123 -31208 5493.6 -36701 -36701 0.00026668 0.00025716 0.00048574 38138 2024-05-07 22:58:24,631 INFO [main.py:798]
{rank 0/128} MD step = 31800 step time: 00:00:00.390712 Performance: 32.308 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 22:58:39,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 50.653 -31296 5551.6 -36848 -36848 0.00040478 0.00038097 0.00040002 38269 2024-05-07 22:59:16,872 INFO [main.py:798]
{rank 0/128} MD step = 31900 step time: 00:00:00.388950 Performance: 32.310 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 22:59:34,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 49.879 -31344 5466.8 -36811 -36811 0.00021906 0.00019049 0.00039526 38397 2024-05-07 23:00:12,578 INFO [main.py:798]
{rank 0/128} MD step = 32000 step time: 00:00:00.396907 Performance: 32.306 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:00:27,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 49.286 -31314 5401.8 -36716 -36716 0.00024763 0.00022858 0.00041907 38531 2024-05-07 23:01:01,369 INFO [main.py:798]
{rank 0/128} MD step = 32100 step time: 00:00:00.401458 Performance: 32.315 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:01:15,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 49.689 -31389 5446 -36835 -36835 0.00020954 0.00019049 0.00045717 38632 2024-05-07 23:01:50,969 INFO [main.py:798]
{rank 0/128} MD step = 32200 step time: 00:00:00.391527 Performance: 32.322 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:02:05,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 50.373 -31094 5520.9 -36615 -36615 0.00026668 0.00022858 0.00024763 38825 2024-05-07 23:02:40,346 INFO [main.py:798]
{rank 0/128} MD step = 32300 step time: 00:00:00.372939 Performance: 32.330 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:02:57,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 50.2 -31357 5502 -36859 -36859 0.00023811 0.00026668 0.00043812 38940 2024-05-07 23:03:31,156 INFO [main.py:798]
{rank 0/128} MD step = 32400 step time: 00:00:00.352602 Performance: 32.335 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:03:47,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 50.228 -31297 5505.1 -36802 -36802 0.00020001 0.0003143 0.00041907 39073 2024-05-07 23:04:23,082 INFO [main.py:798]
{rank 0/128} MD step = 32500 step time: 00:00:00.341753 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:04:36,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 49.81 -31235 5459.3 -36694 -36694 0.00019049 0.00020954 0.00032383 39219 2024-05-07 23:05:13,544 INFO [main.py:798]
{rank 0/128} MD step = 32600 step time: 00:00:00.335219 Performance: 32.343 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:05:26,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 49.965 -31409 5476.3 -36885 -36885 7.6195e-05 0.00020954 0.00032383 39323 2024-05-07 23:06:01,974 INFO [main.py:798]
{rank 0/128} MD step = 32700 step time: 00:00:00.391903 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:06:30,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 50.397 -31163 5523.6 -36686 -36686 2.8573e-05 0.00022858 0.00027621 39492 2024-05-07 23:07:00,220 INFO [main.py:798]
{rank 0/128} MD step = 32800 step time: 00:00:00.380806 Performance: 32.343 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:07:27,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 49.674 -31311 5444.3 -36755 -36755 0.00025716 0.00029049 0.00032383 39615 2024-05-07 23:07:59,491 INFO [main.py:798]
{rank 0/128} MD step = 32900 step time: 00:00:00.385505 Performance: 32.333 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:08:14,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 50.387 -31174 5522.5 -36697 -36697 0.00024763 0.00022858 0.00034288 39779 2024-05-07 23:08:49,976 INFO [main.py:798]
{rank 0/128} MD step = 33000 step time: 00:00:00.348198 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:09:17,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 49.025 -31312 5373.2 -36685 -36685 0.0002524 0.00036193 0.00036193 39903 2024-05-07 23:09:54,781 INFO [main.py:798]
{rank 0/128} MD step = 33100 step time: 00:00:00.345522 Performance: 32.317 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:10:26,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 49.853 -31215 5464 -36679 -36679 0.00038097 0.00019049 0.00047622 40047 2024-05-07 23:11:08,988 INFO [main.py:798]
{rank 0/128} MD step = 33200 step time: 00:00:00.340495 Performance: 32.280 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-07 23:11:33,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 50.292 -31257 5512 -36769 -36769 0.00023811 0.00024763 0.00046669 40167 2024-05-07 23:12:11,462 INFO [main.py:798]
{rank 0/128} MD step = 33300 step time: 00:00:00.323450 Performance: 32.263 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 23:12:35,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 50.264 -31237 5509 -36746 -36746 0.00024763 0.00026668 0.00022858 40325 2024-05-07 23:13:11,895 INFO [main.py:798]
{rank 0/128} MD step = 33400 step time: 00:00:00.406395 Performance: 32.251 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 23:13:53,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 49.792 -31227 5457.3 -36685 -36685 0.00019049 0.00026668 0.00041907 40462 2024-05-07 23:14:22,296 INFO [main.py:798]
{rank 0/128} MD step = 33500 step time: 00:00:00.333533 Performance: 32.221 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 23:14:50,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 50.005 -31210 5480.6 -36691 -36691 0.00025716 0.00018096 0.00025716 40564 2024-05-07 23:15:21,218 INFO [main.py:798]
{rank 0/128} MD step = 33600 step time: 00:00:00.342342 Performance: 32.211 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 23:15:35,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 49.826 -31236 5461 -36697 -36697 0.00028573 0.00026668 0.00047622 40718 2024-05-07 23:16:10,674 INFO [main.py:798]
{rank 0/128} MD step = 33700 step time: 00:00:00.271310 Performance: 32.219 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 23:16:31,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 50.291 -31199 5511.9 -36711 -36711 0.00024763 0.00022858 0.00038097 40868 2024-05-07 23:17:10,484 INFO [main.py:798]
{rank 0/128} MD step = 33800 step time: 00:00:00.380598 Performance: 32.208 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 23:17:28,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 49.163 -31439 5388.4 -36827 -36827 0.00029525 0.00023335 0.00028573 40997 2024-05-07 23:18:03,593 INFO [main.py:798]
{rank 0/128} MD step = 33900 step time: 00:00:00.421840 Performance: 32.209 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 23:18:17,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 49.692 -31435 5446.3 -36882 -36882 0.00022858 0.00019049 0.00028573 41145 2024-05-07 23:18:52,921 INFO [main.py:798]
{rank 0/128} MD step = 34000 step time: 00:00:00.460262 Performance: 32.216 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 23:19:05,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 50.655 -31271 5551.8 -36823 -36823 0.00034288 0.00020001 0.00028573 41288 2024-05-07 23:19:38,611 INFO [main.py:798]
{rank 0/128} MD step = 34100 step time: 00:00:00.330264 Performance: 32.230 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 23:19:49,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 50.763 -31171 5563.7 -36734 -36734 0.00028573 0.0003143 0.0003524 41431 2024-05-07 23:20:26,191 INFO [main.py:798]
{rank 0/128} MD step = 34200 step time: 00:00:00.375870 Performance: 32.241 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 23:20:37,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 50.16 -31314 5497.6 -36812 -36812 0.00019049 0.00011429 0.00040478 41577 2024-05-07 23:21:13,277 INFO [main.py:798]
{rank 0/128} MD step = 34300 step time: 00:00:00.436315 Performance: 32.252 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 23:21:26,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 50.256 -31335 5508.1 -36843 -36843 0.00011429 0.00032383 0.00039526 41697 2024-05-07 23:22:00,715 INFO [main.py:798]
{rank 0/128} MD step = 34400 step time: 00:00:00.372916 Performance: 32.263 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 23:22:15,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 49.765 -31255 5454.3 -36709 -36709 0.00023811 0.00019049 0.00030478 41863 2024-05-07 23:22:51,795 INFO [main.py:798]
{rank 0/128} MD step = 34500 step time: 00:00:00.403107 Performance: 32.268 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 23:23:02,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 50.827 -31226 5570.7 -36796 -36796 0.00026668 0.00026668 0.00039526 42010 2024-05-07 23:23:35,641 INFO [main.py:798]
{rank 0/128} MD step = 34600 step time: 00:00:00.314021 Performance: 32.284 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 23:23:47,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 50.377 -31233 5521.4 -36755 -36755 0.00019049 0.00018096 0.00036193 42111 2024-05-07 23:24:21,671 INFO [main.py:798]
{rank 0/128} MD step = 34700 step time: 00:00:00.314106 Performance: 32.297 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:24:32,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 49.993 -31315 5479.3 -36794 -36794 0.00019049 0.00021906 0.00043336 42257 2024-05-07 23:25:10,179 INFO [main.py:798]
{rank 0/128} MD step = 34800 step time: 00:00:00.300607 Performance: 32.306 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:25:24,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 49.993 -31228 5479.2 -36707 -36707 0.00032383 0.00026668 0.00030478 42405 2024-05-07 23:26:03,404 INFO [main.py:798]
{rank 0/128} MD step = 34900 step time: 00:00:00.291335 Performance: 32.307 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:26:15,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 49.904 -31416 5469.5 -36886 -36886 0.0003905 0.00030478 0.00041907 42548 2024-05-07 23:26:55,443 INFO [main.py:798]
{rank 0/128} MD step = 35000 step time: 00:00:00.377571 Performance: 32.309 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:27:09,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 49.488 -31243 5424 -36667 -36667 0.00030478 0.00029525 0.00041907 42697 2024-05-07 23:27:49,857 INFO [main.py:798]
{rank 0/128} MD step = 35100 step time: 00:00:00.420383 Performance: 32.308 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:28:00,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 49.237 -31329 5396.4 -36725 -36725 0.00034288 7.6195e-05 0.00045717 42828 2024-05-07 23:28:37,656 INFO [main.py:798]
{rank 0/128} MD step = 35200 step time: 00:00:00.401127 Performance: 32.317 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:28:48,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 49.456 -31467 5420.4 -36887 -36887 0.00021906 0.00015239 0.00037145 42965 2024-05-07 23:29:23,319 INFO [main.py:798]
{rank 0/128} MD step = 35300 step time: 00:00:00.426062 Performance: 32.331 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:29:47,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 50.266 -31256 5509.2 -36766 -36766 0.0001762 0.00014287 0.00040002 43111 2024-05-07 23:30:19,618 INFO [main.py:798]
{rank 0/128} MD step = 35400 step time: 00:00:00.411149 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:30:30,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 49.933 -31310 5472.7 -36782 -36782 0.00031907 0.00021906 0.00037621 43250 2024-05-07 23:31:05,380 INFO [main.py:798]
{rank 0/128} MD step = 35500 step time: 00:00:00.415471 Performance: 32.339 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:31:19,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 49.583 -31360 5434.4 -36794 -36794 0.00032383 0.00016191 0.00034288 43379 2024-05-07 23:31:53,267 INFO [main.py:798]
{rank 0/128} MD step = 35600 step time: 00:00:00.266679 Performance: 32.348 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:32:45,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 49.914 -31315 5470.6 -36786 -36786 0.00026192 0.00020954 0.00045717 43492 2024-05-07 23:33:20,562 INFO [main.py:798]
{rank 0/128} MD step = 35700 step time: 00:00:00.270154 Performance: 32.291 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:33:38,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 50.273 -31278 5509.9 -36788 -36788 0.00032383 0.00024763 0.00030478 43636 2024-05-07 23:34:14,254 INFO [main.py:798]
{rank 0/128} MD step = 35800 step time: 00:00:00.310308 Performance: 32.291 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:34:27,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 50.089 -31261 5489.8 -36750 -36750 0.00020001 0.00028573 0.00030478 43793 2024-05-07 23:35:05,667 INFO [main.py:798]
{rank 0/128} MD step = 35900 step time: 00:00:00.303975 Performance: 32.294 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:35:22,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 49.49 -31313 5424.2 -36737 -36737 0.00026668 0.00026668 0.0004286 43927 2024-05-07 23:36:00,936 INFO [main.py:798]
{rank 0/128} MD step = 36000 step time: 00:00:00.342454 Performance: 32.291 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:36:12,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 50.174 -31256 5499.2 -36755 -36755 0.00015239 0.00029525 0.00029525 44086 2024-05-07 23:36:46,868 INFO [main.py:798]
{rank 0/128} MD step = 36100 step time: 00:00:00.366266 Performance: 32.304 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:37:00,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 49.563 -31425 5432.1 -36858 -36858 0.00029525 0.0003143 0.00027621 44181 2024-05-07 23:37:35,528 INFO [main.py:798]
{rank 0/128} MD step = 36200 step time: 00:00:00.340974 Performance: 32.312 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:37:46,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 50.031 -31419 5483.5 -36903 -36903 0.00037145 0.00026668 0.00036193 44318 2024-05-07 23:38:20,776 INFO [main.py:798]
{rank 0/128} MD step = 36300 step time: 00:00:00.389658 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:38:51,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 49.863 -31207 5465 -36672 -36672 0.00014763 0.00026668 0.00024763 44494 2024-05-07 23:39:28,661 INFO [main.py:798]
{rank 0/128} MD step = 36400 step time: 00:00:00.358688 Performance: 32.302 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 23:39:38,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 50.622 -31355 5548.3 -36903 -36903 0.00019049 0.00028097 0.00026668 44598 2024-05-07 23:40:13,623 INFO [main.py:798]
{rank 0/128} MD step = 36500 step time: 00:00:00.328119 Performance: 32.316 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:40:25,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 50.344 -31350 5517.7 -36868 -36868 0.00030478 0.00015239 0.00041907 44741 2024-05-07 23:41:03,106 INFO [main.py:798]
{rank 0/128} MD step = 36600 step time: 00:00:00.329387 Performance: 32.322 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-07 23:41:14,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 49.952 -31427 5474.8 -36902 -36902 0.0003143 0.00032383 0.00040002 44837 2024-05-07 23:41:51,354 INFO [main.py:798]
{rank 0/128} MD step = 36700 step time: 00:00:00.314722 Performance: 32.331 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:42:05,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 49.161 -31456 5388.1 -36844 -36844 0.0003143 0.00015239 0.00018572 45031 2024-05-07 23:42:44,540 INFO [main.py:798]
{rank 0/128} MD step = 36800 step time: 00:00:00.348282 Performance: 32.331 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:43:01,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 50.222 -31199 5504.4 -36703 -36703 0.00034288 0.00019049 0.00032383 45170 2024-05-07 23:43:34,128 INFO [main.py:798]
{rank 0/128} MD step = 36900 step time: 00:00:00.315170 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:43:48,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 50.411 -31393 5525.1 -36918 -36918 0.00024763 0.00027621 0.00040955 45288 2024-05-07 23:44:25,357 INFO [main.py:798]
{rank 0/128} MD step = 37000 step time: 00:00:00.321177 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:44:39,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 49.978 -31451 5477.7 -36929 -36929 0.00041907 0.00030478 0.00038097 45422 2024-05-07 23:45:18,919 INFO [main.py:798]
{rank 0/128} MD step = 37100 step time: 00:00:00.331996 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:45:32,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 49.619 -31393 5438.3 -36831 -36831 0.00030478 0.00019049 0.00026668 45577 2024-05-07 23:46:10,737 INFO [main.py:798]
{rank 0/128} MD step = 37200 step time: 00:00:00.309412 Performance: 32.344 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:46:25,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 49.704 -31263 5447.7 -36710 -36710 0.00022858 0.00030002 0.00041907 45769 2024-05-07 23:47:05,632 INFO [main.py:798]
{rank 0/128} MD step = 37300 step time: 00:00:00.367955 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:47:22,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 50.98 -31164 5587.5 -36752 -36752 0.00025478 0.00024763 0.00032383 45906 2024-05-07 23:48:00,706 INFO [main.py:798]
{rank 0/128} MD step = 37400 step time: 00:00:00.407953 Performance: 32.339 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:48:30,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 49.612 -31344 5437.6 -36782 -36782 0.00040002 0.00015239 0.00022858 46028 2024-05-07 23:49:08,807 INFO [main.py:798]
{rank 0/128} MD step = 37500 step time: 00:00:00.375531 Performance: 32.315 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:49:24,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 50.337 -31232 5517 -36749 -36749 0.00026668 0.00024763 0.00034288 46174 2024-05-07 23:50:01,911 INFO [main.py:798]
{rank 0/128} MD step = 37600 step time: 00:00:00.477945 Performance: 32.316 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 23:50:15,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 49.895 -31253 5468.6 -36722 -36722 0.00022858 0.00022858 0.00026668 46279 2024-05-07 23:50:49,268 INFO [main.py:798]
{rank 0/128} MD step = 37700 step time: 00:00:00.377852 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:51:08,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 50.42 -31161 5526.1 -36687 -36687 0.00015239 0.00011429 0.00028573 46421 2024-05-07 23:51:37,416 INFO [main.py:798]
{rank 0/128} MD step = 37800 step time: 00:00:00.316251 Performance: 32.334 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:51:53,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 50.231 -31167 5505.4 -36672 -36672 0.00025716 0.00026668 0.00040002 46558 2024-05-07 23:52:29,780 INFO [main.py:798]
{rank 0/128} MD step = 37900 step time: 00:00:00.367822 Performance: 32.336 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:52:43,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 50.186 -31297 5500.4 -36797 -36797 0.00028573 0.00017144 0.00019049 46693 2024-05-07 23:53:20,896 INFO [main.py:798]
{rank 0/128} MD step = 38000 step time: 00:00:00.352930 Performance: 32.339 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:53:33,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 50.258 -31200 5508.3 -36708 -36708 0.00024763 0.00024763 0.00032383 46839 2024-05-07 23:54:10,071 INFO [main.py:798]
{rank 0/128} MD step = 38100 step time: 00:00:00.323839 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:54:28,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 50.25 -31184 5507.4 -36691 -36691 0.00030478 0.00019049 0.00023335 46991 2024-05-07 23:55:07,703 INFO [main.py:798]
{rank 0/128} MD step = 38200 step time: 00:00:00.350865 Performance: 32.340 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:55:25,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 49.73 -31361 5450.5 -36811 -36811 0.00028573 0.00024763 0.00034288 47116 2024-05-07 23:56:01,822 INFO [main.py:798]
{rank 0/128} MD step = 38300 step time: 00:00:00.414895 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 23:56:20,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 50.356 -31153 5519.1 -36672 -36672 0.00022858 0.00030478 0.00038097 47288 2024-05-07 23:56:53,201 INFO [main.py:798]
{rank 0/128} MD step = 38400 step time: 00:00:00.348730 Performance: 32.342 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:57:06,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 49.953 -31357 5474.9 -36832 -36832 0.00024763 0.00036193 0.00047622 47391 2024-05-07 23:57:42,063 INFO [main.py:798]
{rank 0/128} MD step = 38500 step time: 00:00:00.324160 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:57:54,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 49.46 -31310 5420.8 -36731 -36731 0.00038097 0.00024763 0.00030478 47586 2024-05-07 23:58:32,373 INFO [main.py:798]
{rank 0/128} MD step = 38600 step time: 00:00:00.340474 Performance: 32.354 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 23:58:46,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 49.907 -31412 5469.9 -36882 -36882 0.00024763 0.00026668 0.00032383 47705 2024-05-07 23:59:23,700 INFO [main.py:798]
{rank 0/128} MD step = 38700 step time: 00:00:00.323933 Performance: 32.357 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 23:59:42,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 49.731 -31269 5450.6 -36719 -36719 0.00030478 0.00022858 0.00037145 47878 2024-05-08 00:00:20,335 INFO [main.py:798]
{rank 0/128} MD step = 38800 step time: 00:00:00.413010 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 00:00:33,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 49.743 -31255 5451.9 -36707 -36707 0.00019049 0.00011429 0.00041907 48014 2024-05-08 00:01:06,392 INFO [main.py:798]
{rank 0/128} MD step = 38900 step time: 00:00:00.390498 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 00:01:18,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 50.112 -31290 5492.3 -36782 -36782 0.00022858 0.00038097 0.0003143 48141 2024-05-08 00:01:54,170 INFO [main.py:798]
{rank 0/128} MD step = 39000 step time: 00:00:00.353700 Performance: 32.372 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:02:07,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 49.707 -31305 5448 -36753 -36753 0.00026668 0.00028573 0.00049527 48272 2024-05-08 00:02:43,486 INFO [main.py:798]
{rank 0/128} MD step = 39100 step time: 00:00:00.322923 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 00:02:59,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 50.421 -31182 5526.3 -36709 -36709 0.00023335 0.00019049 0.00032383 48428 2024-05-08 00:03:36,660 INFO [main.py:798]
{rank 0/128} MD step = 39200 step time: 00:00:00.308401 Performance: 32.379 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 00:03:54,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 49.461 -31353 5421 -36774 -36774 0.00023811 0.00026668 0.00036193 48548 2024-05-08 00:04:32,113 INFO [main.py:798]
{rank 0/128} MD step = 39300 step time: 00:00:00.314667 Performance: 32.376 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 00:04:48,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 50.449 -31241 5529.3 -36770 -36770 0.00034288 0.00013334 0.00034288 48706 2024-05-08 00:05:28,082 INFO [main.py:798]
{rank 0/128} MD step = 39400 step time: 00:00:00.383021 Performance: 32.372 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:05:39,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 49.872 -31372 5466 -36838 -36838 0.00022858 0.00032383 0.00037145 48841 2024-05-08 00:06:17,101 INFO [main.py:798]
{rank 0/128} MD step = 39500 step time: 00:00:00.384641 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 00:06:27,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 49.899 -31372 5469 -36841 -36841 0.00028573 0.00020954 0.00036193 48976 2024-05-08 00:07:01,873 INFO [main.py:798]
{rank 0/128} MD step = 39600 step time: 00:00:00.455872 Performance: 32.391 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 00:07:41,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 49.464 -31334 5421.3 -36755 -36755 0.00025716 0.00022858 0.00023811 49113 2024-05-08 00:08:20,578 INFO [main.py:798]
{rank 0/128} MD step = 39700 step time: 00:00:00.356604 Performance: 32.353 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 00:08:34,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 49.066 -31403 5377.7 -36781 -36781 0.00030478 0.0003405 0.00049527 49279 2024-05-08 00:09:11,049 INFO [main.py:798]
{rank 0/128} MD step = 39800 step time: 00:00:00.395264 Performance: 32.357 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 00:09:25,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 49.93 -31387 5472.3 -36860 -36860 0.00020954 0.00021906 0.00026668 49403 2024-05-08 00:09:55,393 INFO [main.py:798]
{rank 0/128} MD step = 39900 step time: 00:00:00.329238 Performance: 32.371 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:10:17,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 49.515 -31322 5426.9 -36749 -36749 0.00018096 0.00019049 0.00024763 49552 2024-05-08 00:10:50,606 INFO [main.py:798]
{rank 0/128} MD step = 40000 step time: 00:00:00.356454 Performance: 32.368 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:11:05,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 49.959 -31366 5475.6 -36841 -36841 0.00036193 0.00030478 0.00045717 49671 2024-05-08 00:11:37,734 INFO [main.py:798]
{rank 0/128} MD step = 40100 step time: 00:00:00.391014 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 00:12:02,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 50.337 -31292 5517 -36809 -36809 0.00030478 0.00015239 0.00043812 49813 2024-05-08 00:12:39,128 INFO [main.py:798]
{rank 0/128} MD step = 40200 step time: 00:00:00.426011 Performance: 32.365 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 00:12:57,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 50.121 -31350 5493.3 -36844 -36844 0.00028573 0.00030478 0.00032383 49952 2024-05-08 00:13:29,213 INFO [main.py:798]
{rank 0/128} MD step = 40300 step time: 00:00:00.344962 Performance: 32.370 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:13:47,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 50.094 -31414 5490.4 -36905 -36905 0.00033335 0.00026668 0.0003143 50085 2024-05-08 00:14:22,368 INFO [main.py:798]
{rank 0/128} MD step = 40400 step time: 00:00:00.356259 Performance: 32.371 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:14:38,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 50.169 -31200 5498.5 -36699 -36699 0.00030478 0.00019049 0.00034288 50228 2024-05-08 00:15:16,480 INFO [main.py:798]
{rank 0/128} MD step = 40500 step time: 00:00:00.390594 Performance: 32.370 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 00:17:42,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 49.843 -31333 5462.8 -36795 -36795 0.00023335 0.00023335 0.0004286 50377 2024-05-08 00:18:17,645 INFO [main.py:798]
{rank 0/128} MD step = 40600 step time: 00:00:00.393198 Performance: 32.180 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 00:19:42,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 50.117 -31290 5492.9 -36783 -36783 0.00036193 0.00022858 0.00026668 50478 2024-05-08 00:20:16,572 INFO [main.py:798]
{rank 0/128} MD step = 40700 step time: 00:00:00.346585 Performance: 32.084 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 00:21:05,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 49.711 -31283 5448.4 -36732 -36732 0.00019049 0.00018572 0.00049527 50645 2024-05-08 00:21:42,136 INFO [main.py:798]
{rank 0/128} MD step = 40800 step time: 00:00:00.344245 Performance: 32.038 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 00:23:08,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 49.224 -31433 5395 -36828 -36828 0.00032383 0.00024763 0.0002524 50796 2024-05-08 00:23:43,035 INFO [main.py:798]
{rank 0/128} MD step = 40900 step time: 00:00:00.338623 Performance: 31.941 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-08 00:24:46,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 50.212 -31235 5503.3 -36739 -36739 0.00018096 0.00030478 0.00036193 50960 2024-05-08 00:25:17,246 INFO [main.py:798]
{rank 0/128} MD step = 41000 step time: 00:00:00.371011 Performance: 31.883 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 00:27:20,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 50.444 -31332 5528.8 -36861 -36861 0.00020954 0.00015239 0.00049527 51068 2024-05-08 00:27:51,265 INFO [main.py:798]
{rank 0/128} MD step = 41100 step time: 00:00:00.327617 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 00:29:14,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 50.064 -31391 5487.1 -36878 -36878 0.00015715 0.00017144 0.00054289 51224 2024-05-08 00:29:43,911 INFO [main.py:798]
{rank 0/128} MD step = 41200 step time: 00:00:00.254134 Performance: 31.659 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 00:30:23,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 49.402 -31392 5414.5 -36806 -36806 0.00013334 0.0002524 0.00049527 51343 2024-05-08 00:30:52,403 INFO [main.py:798]
{rank 0/128} MD step = 41300 step time: 00:00:00.347555 Performance: 31.639 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 00:31:13,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 50.216 -31493 5503.8 -36997 -36997 0.00029525 0.00027621 0.00046193 51468 2024-05-08 00:31:43,678 INFO [main.py:798]
{rank 0/128} MD step = 41400 step time: 00:00:00.319801 Performance: 31.644 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-08 00:32:16,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 49.73 -31493 5450.5 -36943 -36943 0.00023811 0.00030478 0.00022858 51628 2024-05-08 00:32:56,493 INFO [main.py:798]
{rank 0/128} MD step = 41500 step time: 00:00:00.313333 Performance: 31.619 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 00:33:35,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 49.342 -31460 5407.9 -36868 -36868 0.00038097 0.00014287 0.00044764 51767 2024-05-08 00:34:12,227 INFO [main.py:798]
{rank 0/128} MD step = 41600 step time: 00:00:00.314300 Performance: 31.589 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 00:36:15,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 49.699 -31472 5447.1 -36919 -36919 0.00015239 0.00014525 0.00036193 51912 2024-05-08 00:36:47,165 INFO [main.py:798]
{rank 0/128} MD step = 41700 step time: 00:00:00.287804 Performance: 31.451 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 00:38:20,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 50.131 -31448 5494.4 -36943 -36943 0.00020954 0.00026668 0.00030002 52058 2024-05-08 00:38:52,610 INFO [main.py:798]
{rank 0/128} MD step = 41800 step time: 00:00:00.347575 Performance: 31.355 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 00:39:10,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 50.57 -31351 5542.6 -36894 -36894 0.00023811 0.00019049 0.00038097 52181 2024-05-08 00:39:41,705 INFO [main.py:798]
{rank 0/128} MD step = 41900 step time: 00:00:00.346269 Performance: 31.363 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 00:39:54,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 50.482 -31446 5532.9 -36979 -36979 0.00022858 0.00017144 0.0003905 52327 2024-05-08 00:40:23,967 INFO [main.py:798]
{rank 0/128} MD step = 42000 step time: 00:00:00.338966 Performance: 31.381 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 00:40:37,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 49.636 -31444 5440.2 -36884 -36884 0.00030478 0.00025716 0.00032383 52479 2024-05-08 00:41:09,102 INFO [main.py:798]
{rank 0/128} MD step = 42100 step time: 00:00:00.339195 Performance: 31.394 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 00:41:27,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 50.778 -31376 5565.4 -36941 -36941 0.00019049 7.6195e-05 0.00034288 52580 2024-05-08 00:41:59,786 INFO [main.py:798]
{rank 0/128} MD step = 42200 step time: 00:00:00.298318 Performance: 31.400 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 00:44:28,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 49.478 -31560 5422.9 -36983 -36983 0.00019049 0.00022858 0.00041907 52722 2024-05-08 00:45:00,839 INFO [main.py:798]
{rank 0/128} MD step = 42300 step time: 00:00:00.298233 Performance: 31.231 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-08 00:45:17,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 49.548 -31543 5430.6 -36974 -36974 0.00027621 0.00020954 0.00014763 52883 2024-05-08 00:45:54,232 INFO [main.py:798]
{rank 0/128} MD step = 42400 step time: 00:00:00.273247 Performance: 31.233 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-08 00:46:11,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 49.5 -31595 5425.3 -37020 -37020 0.00034288 0.00028573 0.00025716 53025 2024-05-08 00:46:45,252 INFO [main.py:798]
{rank 0/128} MD step = 42500 step time: 00:00:00.323976 Performance: 31.239 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 00:47:11,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 50.17 -31473 5498.7 -36972 -36972 0.00026668 0.00026668 0.00040002 53166 2024-05-08 00:47:42,177 INFO [main.py:798]
{rank 0/128} MD step = 42600 step time: 00:00:00.292151 Performance: 31.237 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 00:50:10,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 50.031 -31447 5483.4 -36930 -36930 0.00030478 0.00013334 0.00030478 53308 2024-05-08 00:50:40,684 INFO [main.py:798]
{rank 0/128} MD step = 42700 step time: 00:00:00.262744 Performance: 31.075 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 00:53:30,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 49.845 -31468 5463 -36931 -36931 0.00028097 0.00013334 0.00036193 53463 2024-05-08 00:54:03,303 INFO [main.py:798]
{rank 0/128} MD step = 42800 step time: 00:00:00.328125 Performance: 30.884 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-08 00:55:37,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 50.788 -31416 5566.4 -36982 -36982 0.00022858 0.00027621 0.00020954 53608 2024-05-08 00:56:10,161 INFO [main.py:798]
{rank 0/128} MD step = 42900 step time: 00:00:00.327028 Performance: 30.793 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-08 00:57:42,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 49.37 -31631 5411.1 -37042 -37042 0.00025716 0.00026668 0.00027621 53730 2024-05-08 00:58:30,429 INFO [main.py:798]
{rank 0/128} MD step = 43000 step time: 00:00:00.384054 Performance: 30.686 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 00:59:46,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 49.829 -31496 5461.3 -36957 -36957 0.00020954 0.00019049 0.00043812 53871 2024-05-08 01:00:18,350 INFO [main.py:798]
{rank 0/128} MD step = 43100 step time: 00:00:00.271441 Performance: 30.621 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-08 01:01:34,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 49.489 -31489 5424 -36913 -36913 0.00030478 0.00017144 0.00030478 54006 2024-05-08 01:02:08,227 INFO [main.py:798]
{rank 0/128} MD step = 43200 step time: 00:00:00.308848 Performance: 30.554 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-08 01:03:41,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 50.188 -31536 5500.6 -37036 -37036 0.00032383 0.00022858 0.00036193 54145 2024-05-08 01:04:12,598 INFO [main.py:798]
{rank 0/128} MD step = 43300 step time: 00:00:00.311482 Performance: 30.470 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 01:06:08,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 49.903 -31498 5469.5 -36968 -36968 0.00022858 0.00026668 0.00030478 54281 2024-05-08 01:06:45,535 INFO [main.py:798]
{rank 0/128} MD step = 43400 step time: 00:00:00.405933 Performance: 30.351 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 01:08:10,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 48.627 -31633 5329.6 -36962 -36962 7.6195e-05 0.00011429 0.00047622 54448 2024-05-08 01:08:38,343 INFO [main.py:798]
{rank 0/128} MD step = 43500 step time: 00:00:00.290531 Performance: 30.283 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 01:10:18,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 49.967 -31494 5476.5 -36971 -36971 0.00030478 0.00020954 0.00022858 54601 2024-05-08 01:10:51,116 INFO [main.py:798]
{rank 0/128} MD step = 43600 step time: 00:00:00.283330 Performance: 30.191 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 01:11:57,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 50.767 -31348 5564.1 -36912 -36912 0.00019049 0.00020001 0.00049527 54732 2024-05-08 01:12:26,759 INFO [main.py:798]
{rank 0/128} MD step = 43700 step time: 00:00:00.278872 Performance: 30.145 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 01:15:19,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 50.285 -31481 5511.3 -36992 -36992 0.00025716 0.00026668 0.00043812 54863 2024-05-08 01:15:51,281 INFO [main.py:798]
{rank 0/128} MD step = 43800 step time: 00:00:00.307539 Performance: 29.969 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 01:17:30,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 50.097 -31556 5490.7 -37047 -37047 0.00030478 0.00027382 0.00034288 54988 2024-05-08 01:18:07,261 INFO [main.py:798]
{rank 0/128} MD step = 43900 step time: 00:00:00.372871 Performance: 29.876 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 01:19:51,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 50.03 -31577 5483.3 -37060 -37060 0.0002524 0.00023335 0.00028573 55114 2024-05-08 01:20:19,181 INFO [main.py:798]
{rank 0/128} MD step = 44000 step time: 00:00:00.277834 Performance: 29.790 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 01:22:16,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 50.74 -31486 5561.2 -37047 -37047 0.00026668 0.00023335 0.00041907 55255 2024-05-08 01:22:45,899 INFO [main.py:798]
{rank 0/128} MD step = 44100 step time: 00:00:00.268722 Performance: 29.687 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 01:24:26,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 50.179 -31512 5499.6 -37012 -37012 0.00019049 0.00015239 0.00030478 55399 2024-05-08 01:24:58,520 INFO [main.py:798]
{rank 0/128} MD step = 44200 step time: 00:00:00.263613 Performance: 29.601 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 01:26:45,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 51.14 -31391 5605 -36996 -36996 0.00019049 0.00024763 0.00043812 55524 2024-05-08 01:27:19,567 INFO [main.py:798]
{rank 0/128} MD step = 44300 step time: 00:00:00.306881 Performance: 29.507 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 01:29:00,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 50.106 -31508 5491.7 -37000 -37000 0.00013334 9.5243e-05 0.00041907 55662 2024-05-08 01:29:27,271 INFO [main.py:798]
{rank 0/128} MD step = 44400 step time: 00:00:00.290136 Performance: 29.429 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 01:30:33,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 49.961 -31521 5475.7 -36997 -36997 0.00027621 0.0001381 0.00044764 55810 2024-05-08 01:31:02,000 INFO [main.py:798]
{rank 0/128} MD step = 44500 step time: 00:00:00.255957 Performance: 29.388 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 01:32:46,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 50.293 -31419 5512.2 -36931 -36931 5.7146e-05 0.00017382 0.00024763 55978 2024-05-08 01:33:16,525 INFO [main.py:798]
{rank 0/128} MD step = 44600 step time: 00:00:00.306524 Performance: 29.304 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 01:35:04,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 50.148 -31523 5496.3 -37019 -37019 0.00035716 0.00040002 0.00032383 56103 2024-05-08 01:35:33,121 INFO [main.py:798]
{rank 0/128} MD step = 44700 step time: 00:00:00.337500 Performance: 29.217 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 01:36:53,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 50.393 -31456 5523.2 -36980 -36980 0.00021906 0.00020001 0.00019049 56269 2024-05-08 01:37:22,441 INFO [main.py:798]
{rank 0/128} MD step = 44800 step time: 00:00:00.360579 Performance: 29.162 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 01:38:56,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 50.226 -31496 5504.8 -37001 -37001 0.00023811 0.00019049 0.00036193 56391 2024-05-08 01:39:24,008 INFO [main.py:798]
{rank 0/128} MD step = 44900 step time: 00:00:00.256707 Performance: 29.094 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 01:41:13,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 50.008 -31507 5480.9 -36987 -36987 0.00026668 0.00043812 0.00059051 56546 2024-05-08 01:41:44,162 INFO [main.py:798]
{rank 0/128} MD step = 45000 step time: 00:00:00.254990 Performance: 29.006 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 01:43:16,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 50.178 -31394 5499.5 -36894 -36894 0.00025478 0.00018096 0.00022858 56689 2024-05-08 01:43:45,239 INFO [main.py:798]
{rank 0/128} MD step = 45100 step time: 00:00:00.364335 Performance: 28.940 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 01:45:50,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 49.766 -31499 5454.4 -36954 -36954 0.00015239 0.00020954 0.00036193 56822 2024-05-08 01:46:22,502 INFO [main.py:798]
{rank 0/128} MD step = 45200 step time: 00:00:00.255581 Performance: 28.836 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 01:47:09,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 49.806 -31529 5458.8 -36988 -36988 0.00019049 0.00024763 0.00023811 56956 2024-05-08 01:47:43,729 INFO [main.py:798]
{rank 0/128} MD step = 45300 step time: 00:00:00.340356 Performance: 28.813 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 01:48:15,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 49.688 -31591 5445.8 -37037 -37037 0.00028573 0.00011429 0.00035716 57076 2024-05-08 01:48:45,582 INFO [main.py:798]
{rank 0/128} MD step = 45400 step time: 00:00:00.389174 Performance: 28.811 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 01:49:21,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 48.784 -31625 5346.8 -36971 -36971 0.00026668 0.00026668 0.00040002 57216 2024-05-08 01:49:57,092 INFO [main.py:798]
{rank 0/128} MD step = 45500 step time: 00:00:00.334915 Performance: 28.799 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 01:51:33,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 49.617 -31541 5438.1 -36979 -36979 0.00030954 0.00015239 0.00032383 57359 2024-05-08 01:52:09,712 INFO [main.py:798]
{rank 0/128} MD step = 45600 step time: 00:00:00.348628 Performance: 28.723 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 01:52:49,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 50.168 -31538 5498.5 -37036 -37036 0.00015239 0.00015239 0.00026668 57501 2024-05-08 01:53:19,995 INFO [main.py:798]
{rank 0/128} MD step = 45700 step time: 00:00:00.267376 Performance: 28.712 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 01:55:29,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 50.052 -31476 5485.7 -36962 -36962 0.00020954 9.5243e-05 0.00038097 57658 2024-05-08 01:56:04,650 INFO [main.py:798]
{rank 0/128} MD step = 45800 step time: 00:00:00.308475 Performance: 28.604 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 01:57:18,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 49.623 -31479 5438.7 -36918 -36918 0.00018572 0.00022858 0.00038097 57811 2024-05-08 01:57:51,573 INFO [main.py:798]
{rank 0/128} MD step = 45900 step time: 00:00:00.317940 Performance: 28.556 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 01:58:42,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 49.897 -31359 5468.8 -36828 -36828 0.00022858 0.00011429 0.00041907 57958 2024-05-08 01:59:17,978 INFO [main.py:798]
{rank 0/128} MD step = 46000 step time: 00:00:00.317990 Performance: 28.530 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 02:00:08,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 50.166 -31483 5498.2 -36981 -36981 0.00024763 0.00027621 0.00038097 58094 2024-05-08 02:00:44,057 INFO [main.py:798]
{rank 0/128} MD step = 46100 step time: 00:00:00.317783 Performance: 28.504 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 02:01:28,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 50.342 -31324 5517.6 -36842 -36842 0.00030478 0.00020477 0.00034288 58265 2024-05-08 02:02:01,368 INFO [main.py:798]
{rank 0/128} MD step = 46200 step time: 00:00:00.329259 Performance: 28.487 ns/day 0.843 hours/ns 1.649 steps/s 2024-05-08 02:05:51,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 49.982 -31523 5478 -37001 -37001 0.00026668 0.00024763 0.0003905 58386 2024-05-08 02:06:19,215 INFO [main.py:798]
{rank 0/128} MD step = 46300 step time: 00:00:00.274784 Performance: 28.288 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 02:06:53,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 50.531 -31409 5538.3 -36947 -36947 0.00029525 0.00013334 0.00038097 58517 2024-05-08 02:07:24,741 INFO [main.py:798]
{rank 0/128} MD step = 46400 step time: 00:00:00.323860 Performance: 28.284 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 02:09:56,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 49.693 -31598 5446.4 -37045 -37045 0.00034288 0.00026668 0.00043336 58676 2024-05-08 02:10:28,920 INFO [main.py:798]
{rank 0/128} MD step = 46500 step time: 00:00:00.268956 Performance: 28.162 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 02:12:24,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 50.376 -31679 5521.2 -37200 -37200 0.00022858 0.00015239 0.00034288 58801 2024-05-08 02:12:55,169 INFO [main.py:798]
{rank 0/128} MD step = 46600 step time: 00:00:00.353761 Performance: 28.078 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 02:14:32,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 49.627 -31722 5439.2 -37161 -37161 0.00027621 0.00014287 0.00051431 58947 2024-05-08 02:15:00,398 INFO [main.py:798]
{rank 0/128} MD step = 46700 step time: 00:00:00.336969 Performance: 28.016 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 02:16:48,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 50.793 -31521 5567 -37088 -37088 0.00026668 0.00030478 0.00037145 59085 2024-05-08 02:17:18,775 INFO [main.py:798]
{rank 0/128} MD step = 46800 step time: 00:00:00.381434 Performance: 27.942 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 02:18:50,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 50.208 -31505 5502.8 -37008 -37008 0.00020954 0.00030478 0.00038097 59255 2024-05-08 02:19:25,929 INFO [main.py:798]
{rank 0/128} MD step = 46900 step time: 00:00:00.321203 Performance: 27.879 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 02:20:37,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 50.233 -31542 5505.6 -37048 -37048 0.00027621 0.00010953 0.00033811 59380 2024-05-08 02:21:15,190 INFO [main.py:798]
{rank 0/128} MD step = 47000 step time: 00:00:00.300650 Performance: 27.834 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 02:22:26,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 49.391 -31572 5413.3 -36985 -36985 0.00019049 0.00022858 0.00045717 59551 2024-05-08 02:23:39,289 INFO [main.py:798]
{rank 0/128} MD step = 47100 step time: 00:00:00.291090 Performance: 27.756 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 02:24:33,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 49.277 -31744 5400.9 -37145 -37145 0.00026668 0.00023811 0.00032383 59644 2024-05-08 02:25:05,405 INFO [main.py:798]
{rank 0/128} MD step = 47200 step time: 00:00:00.384689 Performance: 27.734 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 02:25:26,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 49.957 -31616 5475.3 -37092 -37092 0.00024763 0.0002524 0.00044764 59801 2024-05-08 02:25:55,621 INFO [main.py:798]
{rank 0/128} MD step = 47300 step time: 00:00:00.309809 Performance: 27.745 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 02:26:23,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 49.995 -31583 5479.5 -37063 -37063 0.00025716 0.00024287 0.00028573 59941 2024-05-08 02:26:52,702 INFO [main.py:798]
{rank 0/128} MD step = 47400 step time: 00:00:00.288410 Performance: 27.750 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 02:27:58,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 50.307 -31529 5513.7 -37043 -37043 0.00032383 0.00020954 0.00037145 60070 2024-05-08 02:28:29,877 INFO [main.py:798]
{rank 0/128} MD step = 47500 step time: 00:00:00.357125 Performance: 27.717 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 02:28:57,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 49.25 -31697 5397.9 -37095 -37095 0.00022858 0.00024763 0.00023811 60203 2024-05-08 02:29:28,963 INFO [main.py:798]
{rank 0/128} MD step = 47600 step time: 00:00:00.429075 Performance: 27.720 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 02:29:51,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 49.554 -31605 5431.2 -37036 -37036 0.00028573 0.0002143 0.00038097 60353 2024-05-08 02:30:22,170 INFO [main.py:798]
{rank 0/128} MD step = 47700 step time: 00:00:00.335838 Performance: 27.729 ns/day 0.866 hours/ns 1.605 steps/s 2024-05-08 02:30:45,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 49.74 -31643 5451.6 -37095 -37095 0.00024763 0.00026668 0.00036193 60476 2024-05-08 02:31:13,685 INFO [main.py:798]
{rank 0/128} MD step = 47800 step time: 00:00:00.300945 Performance: 27.739 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 02:32:06,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 50.765 -31410 5563.9 -36974 -36974 0.00030478 0.00010477 0.00045717 60666 2024-05-08 02:32:31,982 INFO [main.py:798]
{rank 0/128} MD step = 47900 step time: 00:00:00.267270 Performance: 27.724 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 02:32:47,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 50.096 -31558 5490.6 -37049 -37049 0.00022858 9.5243e-05 0.00045241 60785 2024-05-08 02:33:31,249 INFO [main.py:798]
{rank 0/128} MD step = 48000 step time: 00:00:00.295878 Performance: 27.727 ns/day 0.866 hours/ns 1.605 steps/s 2024-05-08 02:33:56,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 49.653 -31672 5442 -37114 -37114 0.00029525 0.00020001 0.00030478 60900 2024-05-08 02:34:31,245 INFO [main.py:798]
{rank 0/128} MD step = 48100 step time: 00:00:00.315948 Performance: 27.729 ns/day 0.866 hours/ns 1.605 steps/s 2024-05-08 02:35:43,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 50.079 -31593 5488.7 -37082 -37082 0.00024763 0.0002524 0.00037145 61059 2024-05-08 02:36:10,872 INFO [main.py:798]
{rank 0/128} MD step = 48200 step time: 00:00:00.254006 Performance: 27.694 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-08 02:36:48,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 49.525 -31556 5428 -36984 -36984 0.00024763 0.00016191 0.00047622 61208 2024-05-08 02:37:18,739 INFO [main.py:798]
{rank 0/128} MD step = 48300 step time: 00:00:00.304808 Performance: 27.689 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 02:39:04,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 50.42 -31530 5526.1 -37056 -37056 0.00018096 0.00022858 0.00029525 61334 2024-05-08 02:39:35,119 INFO [main.py:798]
{rank 0/128} MD step = 48400 step time: 00:00:00.330002 Performance: 27.622 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 02:40:50,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 50.1 -31588 5491 -37079 -37079 0.00015239 9.5243e-05 0.00029525 61485 2024-05-08 02:41:18,843 INFO [main.py:798]
{rank 0/128} MD step = 48500 step time: 00:00:00.274212 Performance: 27.584 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 02:42:37,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 49.965 -31589 5476.3 -37065 -37065 0.00022858 0.00015239 0.00019049 61634 2024-05-08 02:43:09,922 INFO [main.py:798]
{rank 0/128} MD step = 48600 step time: 00:00:00.301124 Performance: 27.541 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 02:44:06,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 49.42 -31616 5416.5 -37033 -37033 0.00014763 0.00015239 0.00020954 61746 2024-05-08 02:45:12,529 INFO [main.py:798]
{rank 0/128} MD step = 48700 step time: 00:00:00.319583 Performance: 27.487 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 02:46:36,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 50.105 -31569 5491.5 -37061 -37061 0.00030478 0.00015715 0.0003905 61915 2024-05-08 02:47:08,833 INFO [main.py:798]
{rank 0/128} MD step = 48800 step time: 00:00:00.320448 Performance: 27.439 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 02:49:18,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 50.196 -31511 5501.6 -37013 -37013 0.00019049 0.00020001 0.00038097 62055 2024-05-08 02:49:48,142 INFO [main.py:798]
{rank 0/128} MD step = 48900 step time: 00:00:00.291098 Performance: 27.353 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 02:51:33,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 49.729 -31666 5450.4 -37117 -37117 0.00028573 0.00020001 0.00030478 62189 2024-05-08 02:52:03,193 INFO [main.py:798]
{rank 0/128} MD step = 49000 step time: 00:00:00.330287 Performance: 27.290 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-08 02:53:55,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 50.096 -31588 5490.5 -37078 -37078 0.00021906 0.00030478 0.00027621 62354 2024-05-08 02:54:25,213 INFO [main.py:798]
{rank 0/128} MD step = 49100 step time: 00:00:00.291204 Performance: 27.221 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 02:55:05,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 49.982 -31509 5478.1 -36988 -36988 0.00026668 0.00019049 0.00028573 62517 2024-05-08 02:55:38,061 INFO [main.py:798]
{rank 0/128} MD step = 49200 step time: 00:00:00.346774 Performance: 27.213 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 02:55:51,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 49.941 -31541 5473.6 -37015 -37015 0.00032383 0.00019049 0.00030478 62633 2024-05-08 02:56:22,304 INFO [main.py:798]
{rank 0/128} MD step = 49300 step time: 00:00:00.370640 Performance: 27.230 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 02:58:22,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 49.731 -31699 5450.6 -37149 -37149 0.00027621 0.00026668 0.0003905 62749 2024-05-08 02:59:06,974 INFO [main.py:798]
{rank 0/128} MD step = 49400 step time: 00:00:00.338347 Performance: 27.142 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 03:01:55,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 49.992 -31660 5479.2 -37139 -37139 0.00022858 0.00019049 0.00036193 62904 2024-05-08 03:02:28,295 INFO [main.py:798]
{rank 0/128} MD step = 49500 step time: 00:00:00.378687 Performance: 27.024 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 03:04:23,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 49.848 -31635 5463.4 -37099 -37099 0.00022858 0.00019049 0.0003143 63019 2024-05-08 03:04:57,448 INFO [main.py:798]
{rank 0/128} MD step = 49600 step time: 00:00:00.315975 Performance: 26.952 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 03:06:52,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 49.98 -31573 5477.9 -37051 -37051 0.00020477 -5.7146e-05 0.00036193 63177 2024-05-08 03:07:24,235 INFO [main.py:798]
{rank 0/128} MD step = 49700 step time: 00:00:00.281081 Performance: 26.882 ns/day 0.893 hours/ns 1.556 steps/s 2024-05-08 03:08:53,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 50.572 -31616 5542.8 -37159 -37159 0.0003143 0.00015239 0.00036193 63306 2024-05-08 03:09:21,835 INFO [main.py:798]
{rank 0/128} MD step = 49800 step time: 00:00:00.275979 Performance: 26.837 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-08 03:11:06,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 49.414 -31699 5415.9 -37115 -37115 7.6195e-05 0.00019049 0.0003905 63472 2024-05-08 03:11:35,443 INFO [main.py:798]
{rank 0/128} MD step = 49900 step time: 00:00:00.299839 Performance: 26.779 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 03:12:44,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 49.987 -31626 5478.6 -37105 -37105 0.00021906 0.00016191 0.00047622 63613 2024-05-08 03:13:42,677 INFO [main.py:798]
{rank 0/128} MD step = 50000 step time: 00:00:00.282975 Performance: 26.727 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 03:15:49,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 50.026 -31519 5482.9 -37002 -37002 0.00015715 0.00013334 0.00022858 63771 2024-05-08 03:16:17,470 INFO [main.py:798]
{rank 0/128} MD step = 50100 step time: 00:00:00.271958 Performance: 26.653 ns/day 0.900 hours/ns 1.542 steps/s 2024-05-08 03:18:19,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 50.049 -31578 5485.5 -37064 -37064 0.00023811 1.9049e-05 0.00032383 63918 2024-05-08 03:18:52,695 INFO [main.py:798]
{rank 0/128} MD step = 50200 step time: 00:00:00.341167 Performance: 26.579 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 03:20:10,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 50.373 -31518 5520.9 -37039 -37039 0.00024763 0.00014287 0.00045717 64058 2024-05-08 03:20:43,526 INFO [main.py:798]
{rank 0/128} MD step = 50300 step time: 00:00:00.351869 Performance: 26.542 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 03:24:16,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 50.657 -31586 5552 -37138 -37138 0.00022858 0.00022858 0.00045717 64174 2024-05-08 03:24:51,005 INFO [main.py:798]
{rank 0/128} MD step = 50400 step time: 00:00:00.309100 Performance: 26.396 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 03:26:40,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 50.775 -31500 5565 -37065 -37065 7.1433e-05 0.00025716 0.00030002 64330 2024-05-08 03:27:15,395 INFO [main.py:798]
{rank 0/128} MD step = 50500 step time: 00:00:00.293499 Performance: 26.333 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 03:28:30,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 49.633 -31712 5439.8 -37152 -37152 0.00022858 7.6195e-05 0.00025716 64447 2024-05-08 03:30:03,761 INFO [main.py:798]
{rank 0/128} MD step = 50600 step time: 00:00:00.357092 Performance: 26.251 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 03:31:54,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 49.857 -31532 5464.4 -36997 -36997 0.00032383 0.00022858 0.00030478 64598 2024-05-08 03:32:26,139 INFO [main.py:798]
{rank 0/128} MD step = 50700 step time: 00:00:00.294193 Performance: 26.191 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 03:34:20,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 51.022 -31591 5592.1 -37183 -37183 0.00026668 0.00024287 0.00020954 64734 2024-05-08 03:34:53,135 INFO [main.py:798]
{rank 0/128} MD step = 50800 step time: 00:00:00.298204 Performance: 26.128 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 03:36:21,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 50.579 -31504 5543.5 -37047 -37047 0.00027621 0.00024287 0.00034288 64890 2024-05-08 03:36:52,618 INFO [main.py:798]
{rank 0/128} MD step = 50900 step time: 00:00:00.360278 Performance: 26.087 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 03:38:11,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 49.009 -31676 5371.4 -37047 -37047 0.00024763 0.00026668 0.00025478 65026 2024-05-08 03:38:41,311 INFO [main.py:798]
{rank 0/128} MD step = 51000 step time: 00:00:00.297313 Performance: 26.054 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 03:40:39,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 50.143 -31588 5495.8 -37084 -37084 0.00014763 0.00019049 0.00030478 65169 2024-05-08 03:41:11,859 INFO [main.py:798]
{rank 0/128} MD step = 51100 step time: 00:00:00.285844 Performance: 25.990 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 03:42:41,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 49.926 -31648 5472 -37120 -37120 0.00024763 0.00015239 0.00043812 65309 2024-05-08 03:43:19,370 INFO [main.py:798]
{rank 0/128} MD step = 51200 step time: 00:00:00.289539 Performance: 25.943 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-08 03:44:55,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 49.075 -31784 5378.7 -37162 -37162 0.00014763 0.00022382 0.00034288 65432 2024-05-08 03:45:28,951 INFO [main.py:798]
{rank 0/128} MD step = 51300 step time: 00:00:00.367833 Performance: 25.895 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-08 03:47:52,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 50.019 -31598 5482.1 -37080 -37080 7.6195e-05 0.00015239 0.00022858 65621 2024-05-08 03:48:29,208 INFO [main.py:798]
{rank 0/128} MD step = 51400 step time: 00:00:00.322753 Performance: 25.810 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-08 03:50:55,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 50.048 -31588 5485.3 -37073 -37073 0.00028573 3.8097e-05 0.00028573 65758 2024-05-08 03:51:28,521 INFO [main.py:798]
{rank 0/128} MD step = 51500 step time: 00:00:00.309889 Performance: 25.726 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-08 03:53:30,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 49.662 -31639 5443 -37082 -37082 0.00019049 0.00025716 0.00034288 65887 2024-05-08 03:54:07,649 INFO [main.py:798]
{rank 0/128} MD step = 51600 step time: 00:00:00.285071 Performance: 25.658 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-08 03:56:17,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 50.587 -31524 5544.4 -37069 -37069 0.00023811 0.00024763 0.00024763 66006 2024-05-08 03:56:50,890 INFO [main.py:798]
{rank 0/128} MD step = 51700 step time: 00:00:00.263570 Performance: 25.588 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 03:58:57,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 50.474 -31620 5532 -37152 -37152 0.00023811 0.00025716 0.00019049 66145 2024-05-08 03:59:28,781 INFO [main.py:798]
{rank 0/128} MD step = 51800 step time: 00:00:00.268123 Performance: 25.522 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 04:00:53,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 50.173 -31659 5499 -37158 -37158 0.00025716 0.00023811 0.00038097 66263 2024-05-08 04:01:27,008 INFO [main.py:798]
{rank 0/128} MD step = 51900 step time: 00:00:00.376420 Performance: 25.485 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-08 04:02:43,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 50.796 -31467 5567.3 -37034 -37034 0.00030478 0.00017144 0.00026668 66417 2024-05-08 04:03:14,954 INFO [main.py:798]
{rank 0/128} MD step = 52000 step time: 00:00:00.304313 Performance: 25.456 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 04:04:54,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 49.363 -31789 5410.2 -37199 -37199 0.00015239 0.00020954 0.0003524 66543 2024-05-08 04:05:25,793 INFO [main.py:798]
{rank 0/128} MD step = 52100 step time: 00:00:00.296865 Performance: 25.411 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-08 04:06:51,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 49.721 -31643 5449.5 -37092 -37092 0.00024763 0.00022858 0.00027621 66730 2024-05-08 04:07:26,871 INFO [main.py:798]
{rank 0/128} MD step = 52200 step time: 00:00:00.352591 Performance: 25.373 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-08 04:08:37,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 49.921 -31686 5471.4 -37158 -37158 0.00032383 0.00024763 0.00029525 66821 2024-05-08 04:09:08,794 INFO [main.py:798]
{rank 0/128} MD step = 52300 step time: 00:00:00.370629 Performance: 25.349 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-08 04:09:56,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 50.584 -31601 5544.1 -37145 -37145 0.00021906 0.00040002 0.00024763 66965 2024-05-08 04:10:28,548 INFO [main.py:798]
{rank 0/128} MD step = 52400 step time: 00:00:00.280641 Performance: 25.341 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-08 04:11:30,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 50.148 -31599 5496.2 -37096 -37096 0.00038097 0.00012382 0.00024763 67126 2024-05-08 04:12:04,846 INFO [main.py:798]
{rank 0/128} MD step = 52500 step time: 00:00:00.417881 Performance: 25.321 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-08 04:13:17,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 50.223 -31592 5504.5 -37096 -37096 0.00034288 0.00028573 0.00038574 67285 2024-05-08 04:13:47,190 INFO [main.py:798]
{rank 0/128} MD step = 52600 step time: 00:00:00.254571 Performance: 25.297 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-08 04:14:49,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 50.063 -31619 5486.9 -37106 -37106 0.00024763 9.5243e-05 0.00047622 67391 2024-05-08 04:15:24,088 INFO [main.py:798]
{rank 0/128} MD step = 52700 step time: 00:00:00.334756 Performance: 25.277 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-08 04:16:33,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 50.703 -31481 5557.1 -37038 -37038 0.00019049 0.00011429 0.00030478 67555 2024-05-08 04:17:07,140 INFO [main.py:798]
{rank 0/128} MD step = 52800 step time: 00:00:00.303730 Performance: 25.252 ns/day 0.950 hours/ns 1.461 steps/s 2024-05-08 04:18:10,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 50.094 -31535 5490.4 -37026 -37026 0.0003143 0.00020954 0.00030478 67697 2024-05-08 04:18:45,816 INFO [main.py:798]
{rank 0/128} MD step = 52900 step time: 00:00:00.295807 Performance: 25.231 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-08 04:19:56,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 49.89 -31633 5468 -37101 -37101 0.00028573 0.00030478 0.00014287 67822 2024-05-08 04:20:22,834 INFO [main.py:798]
{rank 0/128} MD step = 53000 step time: 00:00:00.256208 Performance: 25.211 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 04:21:26,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 50.508 -31452 5535.7 -36988 -36988 0.00022858 0.00022382 0.00036669 67976 2024-05-08 04:21:58,351 INFO [main.py:798]
{rank 0/128} MD step = 53100 step time: 00:00:00.268560 Performance: 25.193 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-08 04:23:08,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 49.895 -31587 5468.5 -37055 -37055 0.00038097 0.00022858 0.00029525 68113 2024-05-08 04:23:36,957 INFO [main.py:798]
{rank 0/128} MD step = 53200 step time: 00:00:00.265866 Performance: 25.172 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-08 04:24:41,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 50.114 -31489 5492.6 -36982 -36982 0.00019049 0.00014287 0.00022858 68276 2024-05-08 04:25:15,894 INFO [main.py:798]
{rank 0/128} MD step = 53300 step time: 00:00:00.287508 Performance: 25.151 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 04:25:59,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 49.658 -31679 5442.6 -37121 -37121 0.00020001 0.00026668 0.0003905 68392 2024-05-08 04:26:30,778 INFO [main.py:798]
{rank 0/128} MD step = 53400 step time: 00:00:00.295505 Performance: 25.147 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-08 04:27:19,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 50.276 -31552 5510.4 -37063 -37063 0.00022858 0.00019525 0.00043812 68558 2024-05-08 04:27:55,412 INFO [main.py:798]
{rank 0/128} MD step = 53500 step time: 00:00:00.350145 Performance: 25.136 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-08 04:28:53,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 49.942 -31649 5473.7 -37123 -37123 0.00028573 0.00028573 0.00022858 68690 2024-05-08 04:29:27,084 INFO [main.py:798]
{rank 0/128} MD step = 53600 step time: 00:00:00.380135 Performance: 25.120 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-08 04:30:24,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 49.172 -31723 5389.3 -37113 -37113 0.00030478 0.00034288 0.00041907 68824 2024-05-08 04:30:58,608 INFO [main.py:798]
{rank 0/128} MD step = 53700 step time: 00:00:00.339439 Performance: 25.105 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 04:31:51,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 50.751 -31521 5562.3 -37083 -37083 0.00022858 0.00030478 0.00022858 68966 2024-05-08 04:32:29,436 INFO [main.py:798]
{rank 0/128} MD step = 53800 step time: 00:00:00.406790 Performance: 25.090 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-08 04:33:26,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 49.946 -31591 5474.2 -37065 -37065 0.00024287 0.00038097 0.00038097 69133 2024-05-08 04:34:00,632 INFO [main.py:798]
{rank 0/128} MD step = 53900 step time: 00:00:00.373244 Performance: 25.075 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 04:35:06,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 50.008 -31573 5481 -37054 -37054 0.00023811 0.00020954 0.00019049 69271 2024-05-08 04:35:38,042 INFO [main.py:798]
{rank 0/128} MD step = 54000 step time: 00:00:00.294034 Performance: 25.056 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 04:37:28,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 49.443 -31709 5419 -37128 -37128 0.00028097 0.00023811 0.00032859 69393 2024-05-08 04:38:07,309 INFO [main.py:798]
{rank 0/128} MD step = 54100 step time: 00:00:00.352654 Performance: 25.002 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-08 04:39:29,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 50.288 -31536 5511.6 -37047 -37047 0.00022858 0.00020954 0.00049527 69555 2024-05-08 04:40:03,278 INFO [main.py:798]
{rank 0/128} MD step = 54200 step time: 00:00:00.380108 Performance: 24.971 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 04:41:17,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 49.288 -31730 5402 -37132 -37132 0.00036193 0.00019049 0.00021906 69702 2024-05-08 04:41:47,206 INFO [main.py:798]
{rank 0/128} MD step = 54300 step time: 00:00:00.323204 Performance: 24.948 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-08 04:42:39,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 50.769 -31499 5564.3 -37064 -37064 0.00030478 0.00022858 0.00032383 69866 2024-05-08 04:43:12,553 INFO [main.py:798]
{rank 0/128} MD step = 54400 step time: 00:00:00.335790 Performance: 24.937 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-08 04:44:11,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 50.403 -31526 5524.2 -37050 -37050 0.00015239 0.00022858 0.00030478 70031 2024-05-08 04:44:42,416 INFO [main.py:798]
{rank 0/128} MD step = 54500 step time: 00:00:00.332753 Performance: 24.924 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-08 04:46:45,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 50.631 -31545 5549.2 -37094 -37094 0.00019049 0.00028573 0.00024763 70172 2024-05-08 04:47:20,832 INFO [main.py:798]
{rank 0/128} MD step = 54600 step time: 00:00:00.340377 Performance: 24.865 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-08 04:49:07,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 50.659 -31480 5552.3 -37033 -37033 0.00034288 0.00022858 0.00028573 70294 2024-05-08 04:49:40,313 INFO [main.py:798]
{rank 0/128} MD step = 54700 step time: 00:00:00.317182 Performance: 24.819 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-08 04:50:57,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 50.381 -31586 5521.9 -37108 -37108 0.00028573 0.00018096 0.00034288 70424 2024-05-08 04:51:32,421 INFO [main.py:798]
{rank 0/128} MD step = 54800 step time: 00:00:00.292994 Performance: 24.792 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-08 04:52:57,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 50.18 -31544 5499.8 -37044 -37044 0.00026668 0.00020954 0.00041907 70597 2024-05-08 04:53:29,394 INFO [main.py:798]
{rank 0/128} MD step = 54900 step time: 00:00:00.374043 Performance: 24.761 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 04:55:05,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 49.364 -31679 5410.4 -37089 -37089 0.00030478 0.00023335 0.00021906 70744 2024-05-08 04:55:35,124 INFO [main.py:798]
{rank 0/128} MD step = 55000 step time: 00:00:00.351830 Performance: 24.725 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-08 04:57:43,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 50.797 -31569 5567.4 -37136 -37136 0.0004286 0.00025716 0.00037145 70842 2024-05-08 04:58:20,537 INFO [main.py:798]
{rank 0/128} MD step = 55100 step time: 00:00:00.294224 Performance: 24.664 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-08 05:01:06,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 50.397 -31644 5523.6 -37167 -37167 0.00020001 0.00024763 0.0003905 71003 2024-05-08 05:01:41,764 INFO [main.py:798]
{rank 0/128} MD step = 55200 step time: 00:00:00.294485 Performance: 24.581 ns/day 0.976 hours/ns 1.422 steps/s 2024-05-08 05:03:49,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 49.248 -31822 5397.7 -37219 -37219 0.00026668 0.00026668 0.00036193 71126 2024-05-08 05:04:21,099 INFO [main.py:798]
{rank 0/128} MD step = 55300 step time: 00:00:00.363812 Performance: 24.524 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 05:06:07,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 50.043 -31721 5484.7 -37206 -37206 0.0003524 0.00018572 0.00020954 71256 2024-05-08 05:06:42,000 INFO [main.py:798]
{rank 0/128} MD step = 55400 step time: 00:00:00.340811 Performance: 24.480 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-08 05:08:42,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 49.399 -31707 5414.2 -37121 -37121 0.00020001 0.00013334 0.00036193 71422 2024-05-08 05:09:15,893 INFO [main.py:798]
{rank 0/128} MD step = 55500 step time: 00:00:00.336477 Performance: 24.428 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 05:10:29,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 50.031 -31632 5483.5 -37116 -37116 0.00027621 0.00018096 0.00034288 71555 2024-05-08 05:12:01,010 INFO [main.py:798]
{rank 0/128} MD step = 55600 step time: 00:00:00.328020 Performance: 24.370 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-08 05:13:36,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 49.912 -31683 5470.5 -37154 -37154 0.00020954 0.0003524 0.00024763 71693 2024-05-08 05:14:12,932 INFO [main.py:798]
{rank 0/128} MD step = 55700 step time: 00:00:00.379669 Performance: 24.332 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-08 05:15:42,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 50.211 -31608 5503.2 -37111 -37111 0.00030478 0.00020001 0.00025716 71826 2024-05-08 05:16:16,048 INFO [main.py:798]
{rank 0/128} MD step = 55800 step time: 00:00:00.368730 Performance: 24.300 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-08 05:17:35,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 50.005 -31543 5480.7 -37024 -37024 0.00026668 0.00028573 0.00014287 72001 2024-05-08 05:18:11,429 INFO [main.py:798]
{rank 0/128} MD step = 55900 step time: 00:00:00.455054 Performance: 24.273 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-08 05:19:23,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 49.511 -31743 5426.4 -37169 -37169 0.00024763 0.00015239 0.00030478 72102 2024-05-08 05:19:49,941 INFO [main.py:798]
{rank 0/128} MD step = 56000 step time: 00:00:00.263051 Performance: 24.257 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-08 05:20:49,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 49.713 -31784 5448.6 -37232 -37232 0.00019049 0.00022382 0.00022858 72247 2024-05-08 05:21:19,848 INFO [main.py:798]
{rank 0/128} MD step = 56100 step time: 00:00:00.334909 Performance: 24.245 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 05:22:13,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 49.043 -31732 5375.2 -37107 -37107 0.00032383 0.00026668 0.00027502 72438 2024-05-08 05:22:49,649 INFO [main.py:798]
{rank 0/128} MD step = 56200 step time: 00:00:00.290642 Performance: 24.234 ns/day 0.990 hours/ns 1.402 steps/s 2024-05-08 05:23:12,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 50.19 -31502 5500.9 -37003 -37003 0.00013334 0.00030478 0.00030478 72562 2024-05-08 05:23:58,026 INFO [main.py:798]
{rank 0/128} MD step = 56300 step time: 00:00:00.350701 Performance: 24.236 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 05:24:49,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 50.087 -31660 5489.6 -37150 -37150 0.00019049 0.00014287 0.00038097 72696 2024-05-08 05:25:24,883 INFO [main.py:798]
{rank 0/128} MD step = 56400 step time: 00:00:00.302303 Performance: 24.226 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:25:58,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 49.424 -31862 5416.9 -37279 -37279 0.00019049 0.00021906 0.00038097 72818 2024-05-08 05:26:28,357 INFO [main.py:798]
{rank 0/128} MD step = 56500 step time: 00:00:00.346580 Performance: 24.231 ns/day 0.990 hours/ns 1.402 steps/s 2024-05-08 05:27:15,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 49.693 -32074 5446.4 -37520 -37520 0.00013334 0.00032383 0.00053336 72920 2024-05-08 05:27:54,140 INFO [main.py:798]
{rank 0/128} MD step = 56600 step time: 00:00:00.321757 Performance: 24.222 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:28:33,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 49.423 -32220 5416.8 -37637 -37637 0.00017144 0.00020954 0.00040955 73052 2024-05-08 05:29:08,490 INFO [main.py:798]
{rank 0/128} MD step = 56700 step time: 00:00:00.353846 Performance: 24.221 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:29:45,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 50.899 -32087 5578.6 -37666 -37666 0.00015239 0.00030478 0.00022858 73186 2024-05-08 05:30:22,445 INFO [main.py:798]
{rank 0/128} MD step = 56800 step time: 00:00:00.268116 Performance: 24.219 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:30:55,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 50.118 -32162 5493 -37655 -37655 9.7625e-05 0.00037145 0.00019049 73352 2024-05-08 05:31:28,192 INFO [main.py:798]
{rank 0/128} MD step = 56900 step time: 00:00:00.317327 Performance: 24.222 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:32:15,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 50.177 -32025 5499.5 -37525 -37525 0.00026668 0.00032383 0.00030478 73523 2024-05-08 05:32:46,870 INFO [main.py:798]
{rank 0/128} MD step = 57000 step time: 00:00:00.360135 Performance: 24.218 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 05:33:27,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 49.969 -32108 5476.7 -37585 -37585 0.00024763 0.00021906 0.00028573 73634 2024-05-08 05:34:03,372 INFO [main.py:798]
{rank 0/128} MD step = 57100 step time: 00:00:00.306430 Performance: 24.215 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-08 05:35:11,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 49.507 -32188 5426 -37614 -37614 0.00022858 7.6195e-05 0.00034288 73812 2024-05-08 05:35:49,730 INFO [main.py:798]
{rank 0/128} MD step = 57200 step time: 00:00:00.324023 Performance: 24.194 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-08 05:36:26,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 50.007 -32090 5480.8 -37571 -37571 0.00013334 0.00030478 0.00027621 73953 2024-05-08 05:36:56,950 INFO [main.py:798]
{rank 0/128} MD step = 57300 step time: 00:00:00.349732 Performance: 24.197 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-08 05:38:23,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 49.508 -32207 5426.1 -37633 -37633 4.7622e-05 0.00022858 0.00036193 74097 2024-05-08 05:38:56,118 INFO [main.py:798]
{rank 0/128} MD step = 57400 step time: 00:00:00.332641 Performance: 24.169 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 05:40:16,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 50.062 -31960 5486.8 -37447 -37447 0.00026668 0.00020954 0.00041907 74262 2024-05-08 05:40:53,940 INFO [main.py:798]
{rank 0/128} MD step = 57500 step time: 00:00:00.377620 Performance: 24.141 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-08 05:42:11,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 49.998 -32093 5479.9 -37573 -37573 0.00013334 0.00019049 0.00025716 74380 2024-05-08 05:42:44,374 INFO [main.py:798]
{rank 0/128} MD step = 57600 step time: 00:00:00.388000 Performance: 24.119 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 05:43:36,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 49.546 -32063 5430.3 -37493 -37493 0.00024763 0.00015239 0.00028573 74525 2024-05-08 05:44:11,773 INFO [main.py:798]
{rank 0/128} MD step = 57700 step time: 00:00:00.290987 Performance: 24.109 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-08 05:44:46,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 50.298 -32037 5512.7 -37550 -37550 0.00019049 0.00020954 0.0003905 74670 2024-05-08 05:45:35,303 INFO [main.py:798]
{rank 0/128} MD step = 57800 step time: 00:00:00.401194 Performance: 24.103 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 05:46:30,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 50.21 -32167 5503.1 -37670 -37670 0.0003143 0.00021906 0.00038097 74802 2024-05-08 05:47:05,225 INFO [main.py:798]
{rank 0/128} MD step = 57900 step time: 00:00:00.365434 Performance: 24.092 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:47:29,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 49.879 -32089 5466.8 -37556 -37556 0.00028573 0.00019049 0.00034288 74981 2024-05-08 05:48:08,208 INFO [main.py:798]
{rank 0/128} MD step = 58000 step time: 00:00:00.313884 Performance: 24.097 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 05:48:48,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 50.283 -32063 5511.1 -37574 -37574 0.00011429 0.00030478 0.00049527 75106 2024-05-08 05:49:20,683 INFO [main.py:798]
{rank 0/128} MD step = 58100 step time: 00:00:00.352001 Performance: 24.097 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:50:05,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 49.895 -32104 5468.5 -37573 -37573 0.00034288 0.00022858 0.00045717 75248 2024-05-08 05:50:40,092 INFO [main.py:798]
{rank 0/128} MD step = 58200 step time: 00:00:00.337238 Performance: 24.092 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:51:11,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 50.654 -32162 5551.7 -37714 -37714 0.00022858 0.00013334 0.00032383 75392 2024-05-08 05:51:57,446 INFO [main.py:798]
{rank 0/128} MD step = 58300 step time: 00:00:00.328598 Performance: 24.089 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:52:34,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 49.989 -31985 5478.8 -37464 -37464 8.5719e-05 0.00022858 0.0003524 75575 2024-05-08 05:53:03,652 INFO [main.py:798]
{rank 0/128} MD step = 58400 step time: 00:00:00.266043 Performance: 24.092 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:53:44,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 50.131 -32074 5494.4 -37568 -37568 -3.8097e-05 0.00026668 0.00041907 75710 2024-05-08 05:54:19,372 INFO [main.py:798]
{rank 0/128} MD step = 58500 step time: 00:00:00.310963 Performance: 24.090 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:54:56,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 49.989 -32097 5478.8 -37576 -37576 0.0001762 0.00037145 0.00032383 75868 2024-05-08 05:55:28,391 INFO [main.py:798]
{rank 0/128} MD step = 58600 step time: 00:00:00.267698 Performance: 24.091 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:56:15,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 50.873 -32037 5575.8 -37613 -37613 0.00011429 0.00020954 0.00043812 76034 2024-05-08 05:56:48,480 INFO [main.py:798]
{rank 0/128} MD step = 58700 step time: 00:00:00.342273 Performance: 24.087 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:57:28,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 49.791 -32067 5457.1 -37524 -37524 5.7146e-05 0.00016191 0.00028573 76175 2024-05-08 05:58:03,377 INFO [main.py:798]
{rank 0/128} MD step = 58800 step time: 00:00:00.303228 Performance: 24.085 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 05:59:04,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 49.937 -32052 5473.2 -37525 -37525 5.2384e-05 0.00032383 0.00029049 76302 2024-05-08 05:59:42,240 INFO [main.py:798]
{rank 0/128} MD step = 58900 step time: 00:00:00.293671 Performance: 24.069 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 06:00:33,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 49.73 -32184 5450.4 -37634 -37634 0.00020954 0.00019049 0.0002524 76420 2024-05-08 06:01:04,870 INFO [main.py:798]
{rank 0/128} MD step = 59000 step time: 00:00:00.315879 Performance: 24.063 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 06:02:01,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 49.69 -32160 5446.1 -37606 -37606 0.00015239 0.00022858 0.00038097 76564 2024-05-08 06:02:31,450 INFO [main.py:798]
{rank 0/128} MD step = 59100 step time: 00:00:00.288986 Performance: 24.055 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:03:24,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 51.073 -32259 5597.7 -37857 -37857 0.00012382 0.00023097 0.00041907 76683 2024-05-08 06:03:57,752 INFO [main.py:798]
{rank 0/128} MD step = 59200 step time: 00:00:00.464175 Performance: 24.047 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:04:40,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 50.016 -32457 5481.8 -37938 -37938 0.00027621 0.00013334 0.00026668 76857 2024-05-08 06:05:12,007 INFO [main.py:798]
{rank 0/128} MD step = 59300 step time: 00:00:00.361670 Performance: 24.045 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:05:51,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 50.351 -32410 5518.5 -37928 -37928 0.00014287 0.00023811 0.00034288 76993 2024-05-08 06:06:21,685 INFO [main.py:798]
{rank 0/128} MD step = 59400 step time: 00:00:00.331289 Performance: 24.047 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:07:05,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 49.408 -32483 5415.2 -37899 -37899 0.00022858 9.5243e-05 0.00024763 77149 2024-05-08 06:07:38,849 INFO [main.py:798]
{rank 0/128} MD step = 59500 step time: 00:00:00.326927 Performance: 24.044 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-08 06:08:14,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 50.021 -32338 5482.3 -37821 -37821 9.5243e-05 0.00036193 0.00038097 77315 2024-05-08 06:08:46,743 INFO [main.py:798]
{rank 0/128} MD step = 59600 step time: 00:00:00.270969 Performance: 24.046 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:09:36,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 50.141 -32518 5495.5 -38014 -38014 0.00027621 0.00020954 0.00048574 77428 2024-05-08 06:10:12,582 INFO [main.py:798]
{rank 0/128} MD step = 59700 step time: 00:00:00.313416 Performance: 24.038 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-08 06:10:58,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 49.348 -32854 5408.5 -38262 -38262 0.00015239 0.00021906 0.00041907 77563 2024-05-08 06:11:32,525 INFO [main.py:798]
{rank 0/128} MD step = 59800 step time: 00:00:00.354404 Performance: 24.033 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:12:23,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 49.926 -32751 5471.9 -38223 -38223 0.00018096 3.8097e-05 0.00020477 77703 2024-05-08 06:12:57,441 INFO [main.py:798]
{rank 0/128} MD step = 59900 step time: 00:00:00.361170 Performance: 24.026 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:13:29,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 49.473 -32832 5422.3 -38254 -38254 0.00020001 0.00018096 0.00049527 77859 2024-05-08 06:14:01,610 INFO [main.py:798]
{rank 0/128} MD step = 60000 step time: 00:00:00.262796 Performance: 24.031 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:14:47,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 50.194 -32733 5501.3 -38234 -38234 0.00026668 0.00025716 0.00041907 77995 2024-05-08 06:15:21,749 INFO [main.py:798]
{rank 0/128} MD step = 60100 step time: 00:00:00.383914 Performance: 24.026 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:15:48,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 50.091 -32688 5490 -38178 -38178 0.00030478 0.00020477 0.00027621 78146 2024-05-08 06:16:28,852 INFO [main.py:798]
{rank 0/128} MD step = 60200 step time: 00:00:00.300345 Performance: 24.029 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:17:02,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 49.948 -32713 5474.3 -38188 -38188 0.00019049 0.00026668 0.00043812 78288 2024-05-08 06:17:37,722 INFO [main.py:798]
{rank 0/128} MD step = 60300 step time: 00:00:00.345992 Performance: 24.030 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:18:20,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 49.48 -32777 5423.1 -38200 -38200 0.00019049 0.0001262 0.0003524 78467 2024-05-08 06:18:54,310 INFO [main.py:798]
{rank 0/128} MD step = 60400 step time: 00:00:00.347823 Performance: 24.028 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:19:32,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 49.999 -32633 5480 -38113 -38113 0.00027144 0.00022858 0.0003524 78614 2024-05-08 06:20:07,482 INFO [main.py:798]
{rank 0/128} MD step = 60500 step time: 00:00:00.402354 Performance: 24.027 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:20:34,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 49.298 -32673 5403.1 -38077 -38077 0.00028573 0.00023811 0.00026668 78781 2024-05-08 06:21:08,773 INFO [main.py:798]
{rank 0/128} MD step = 60600 step time: 00:00:00.397581 Performance: 24.033 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:22:25,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 50.658 -32697 5552.1 -38249 -38249 0.00015239 6.667e-05 0.00032383 78894 2024-05-08 06:22:57,133 INFO [main.py:798]
{rank 0/128} MD step = 60700 step time: 00:00:00.368767 Performance: 24.013 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:23:48,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 50.746 -32652 5561.8 -38214 -38214 3.8097e-05 6.667e-05 0.00024763 79028 2024-05-08 06:24:22,828 INFO [main.py:798]
{rank 0/128} MD step = 60800 step time: 00:00:00.405453 Performance: 24.005 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:24:57,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 49.821 -32734 5460.4 -38194 -38194 0.00015239 6.667e-05 0.00029525 79191 2024-05-08 06:25:32,929 INFO [main.py:798]
{rank 0/128} MD step = 60900 step time: 00:00:00.424723 Performance: 24.006 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:26:06,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 50.476 -32646 5532.2 -38179 -38179 9.5243e-05 0.00024763 0.00051431 79321 2024-05-08 06:26:40,343 INFO [main.py:798]
{rank 0/128} MD step = 61000 step time: 00:00:00.387038 Performance: 24.009 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:27:09,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 49.544 -32802 5430.1 -38232 -38232 0.00020954 0.00013334 0.00045717 79470 2024-05-08 06:27:38,626 INFO [main.py:798]
{rank 0/128} MD step = 61100 step time: 00:00:00.323310 Performance: 24.016 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:28:12,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 49.643 -32778 5440.9 -38218 -38218 0.00015239 -5.7146e-05 0.00023811 79662 2024-05-08 06:28:48,949 INFO [main.py:798]
{rank 0/128} MD step = 61200 step time: 00:00:00.302343 Performance: 24.017 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:30:13,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 50.284 -32659 5511.2 -38170 -38170 0.00027144 0.00016191 0.00020954 79799 2024-05-08 06:30:53,540 INFO [main.py:798]
{rank 0/128} MD step = 61300 step time: 00:00:00.271299 Performance: 23.989 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-08 06:31:32,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 49.561 -32775 5432 -38207 -38207 0.00026668 -1.9049e-05 0.00044288 79948 2024-05-08 06:32:07,022 INFO [main.py:798]
{rank 0/128} MD step = 61400 step time: 00:00:00.402790 Performance: 23.988 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:32:44,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 51.031 -32582 5593 -38175 -38175 0.00027621 0.00019049 0.00023335 80094 2024-05-08 06:33:23,727 INFO [main.py:798]
{rank 0/128} MD step = 61500 step time: 00:00:00.331794 Performance: 23.985 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:34:02,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 49.878 -32621 5466.7 -38088 -38088 0.00018096 0 0.00043812 80271 2024-05-08 06:34:42,575 INFO [main.py:798]
{rank 0/128} MD step = 61600 step time: 00:00:00.346550 Performance: 23.982 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:35:38,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 49.898 -32634 5468.9 -38103 -38103 0.00015239 -6.667e-05 0.00026668 80415 2024-05-08 06:36:14,744 INFO [main.py:798]
{rank 0/128} MD step = 61700 step time: 00:00:00.447185 Performance: 23.971 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 06:36:33,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 49.579 -32724 5433.9 -38158 -38158 0.00022858 6.667e-05 0.00034288 80568 2024-05-08 06:37:07,355 INFO [main.py:798]
{rank 0/128} MD step = 61800 step time: 00:00:00.450505 Performance: 23.981 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:37:18,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 50.805 -32524 5568.3 -38092 -38092 0.00026668 0.00011429 0.00040002 80730 2024-05-08 06:37:50,145 INFO [main.py:798]
{rank 0/128} MD step = 61900 step time: 00:00:00.285215 Performance: 23.997 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:38:06,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 49.587 -32762 5434.8 -38197 -38197 0.00024763 1.9049e-05 0.00043812 80868 2024-05-08 06:38:44,779 INFO [main.py:798]
{rank 0/128} MD step = 62000 step time: 00:00:00.334628 Performance: 24.006 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:38:57,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 49.984 -32661 5478.3 -38139 -38139 0.00025716 0.00022858 0.0003905 81016 2024-05-08 06:39:34,346 INFO [main.py:798]
{rank 0/128} MD step = 62100 step time: 00:00:00.409243 Performance: 24.018 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:39:46,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 50.387 -32607 5522.5 -38130 -38130 0.00012858 0.00019049 0.00024287 81168 2024-05-08 06:40:21,915 INFO [main.py:798]
{rank 0/128} MD step = 62200 step time: 00:00:00.427885 Performance: 24.031 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:40:33,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 48.877 -32789 5357 -38146 -38146 0.00014287 0.00013334 0.00027621 81314 2024-05-08 06:41:10,725 INFO [main.py:798]
{rank 0/128} MD step = 62300 step time: 00:00:00.373707 Performance: 24.044 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-08 06:41:22,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 50.147 -32724 5496.2 -38220 -38220 0.00023811 -2.8573e-05 0.00038097 81466 2024-05-08 06:41:55,571 INFO [main.py:798]
{rank 0/128} MD step = 62400 step time: 00:00:00.400766 Performance: 24.058 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:42:08,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 50.101 -32711 5491.1 -38202 -38202 9.7625e-05 0.00011429 0.0003905 81628 2024-05-08 06:42:45,055 INFO [main.py:798]
{rank 0/128} MD step = 62500 step time: 00:00:00.356081 Performance: 24.070 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 06:42:56,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 50.079 -32692 5488.8 -38181 -38181 0.00017144 0.00023335 0.00036907 81763 2024-05-08 06:43:29,332 INFO [main.py:798]
{rank 0/128} MD step = 62600 step time: 00:00:00.307534 Performance: 24.085 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 06:43:41,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 49.828 -32638 5461.2 -38099 -38099 0.00014287 0.00029049 0.00026668 81913 2024-05-08 06:44:20,787 INFO [main.py:798]
{rank 0/128} MD step = 62700 step time: 00:00:00.315537 Performance: 24.096 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 06:44:52,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 50.776 -32510 5565.1 -38075 -38075 0.00027621 -1.4287e-05 0.00040002 82104 2024-05-08 06:45:29,070 INFO [main.py:798]
{rank 0/128} MD step = 62800 step time: 00:00:00.368923 Performance: 24.098 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 06:45:45,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 49.598 -32786 5436 -38222 -38222 0.00026668 5.7146e-05 0.00021906 82213 2024-05-08 06:46:22,256 INFO [main.py:798]
{rank 0/128} MD step = 62900 step time: 00:00:00.314332 Performance: 24.108 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 06:46:56,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 48.815 -32864 5350.1 -38214 -38214 0.00020954 3.8097e-05 0.00032383 82363 2024-05-08 06:47:31,862 INFO [main.py:798]
{rank 0/128} MD step = 63000 step time: 00:00:00.349571 Performance: 24.109 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-08 06:47:46,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 49.848 -32641 5463.4 -38104 -38104 0.00024763 7.6195e-05 0.00024763 82520 2024-05-08 06:48:23,648 INFO [main.py:798]
{rank 0/128} MD step = 63100 step time: 00:00:00.363638 Performance: 24.119 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 06:48:40,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 49.747 -32689 5452.4 -38142 -38142 0.00020954 0.00017144 0.00049527 82684 2024-05-08 06:49:18,566 INFO [main.py:798]
{rank 0/128} MD step = 63200 step time: 00:00:00.358978 Performance: 24.128 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 06:49:30,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 50.018 -32698 5482.1 -38180 -38180 0.00012858 3.8097e-05 0.00021906 82840 2024-05-08 06:50:05,528 INFO [main.py:798]
{rank 0/128} MD step = 63300 step time: 00:00:00.338524 Performance: 24.141 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-08 06:50:16,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 50.639 -32623 5550.1 -38173 -38173 0.00024763 7.6195e-05 0.00032383 82998 2024-05-08 06:50:52,201 INFO [main.py:798]
{rank 0/128} MD step = 63400 step time: 00:00:00.388669 Performance: 24.155 ns/day 0.994 hours/ns 1.398 steps/s 2024-05-08 06:51:06,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 49.871 -32740 5465.9 -38206 -38206 0.00026668 0.00011429 0.00030478 83121 2024-05-08 06:51:42,012 INFO [main.py:798]
{rank 0/128} MD step = 63500 step time: 00:00:00.341282 Performance: 24.166 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 06:51:55,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 50.636 -32667 5549.8 -38217 -38217 0.00015239 1.9049e-05 0.00032383 83270 2024-05-08 06:52:31,231 INFO [main.py:798]
{rank 0/128} MD step = 63600 step time: 00:00:00.407323 Performance: 24.178 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 06:52:43,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 49.883 -32720 5467.2 -38187 -38187 0.00019049 8.5719e-05 0.00022858 83425 2024-05-08 06:53:19,335 INFO [main.py:798]
{rank 0/128} MD step = 63700 step time: 00:00:00.370060 Performance: 24.190 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-08 06:53:33,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 50.587 -32690 5544.4 -38234 -38234 0.00022858 0.00013334 0.00032383 83562 2024-05-08 06:54:04,027 INFO [main.py:798]
{rank 0/128} MD step = 63800 step time: 00:00:00.347148 Performance: 24.205 ns/day 0.992 hours/ns 1.401 steps/s 2024-05-08 06:54:15,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 49.757 -32624 5453.5 -38078 -38078 0.00020001 7.6195e-05 0.00015239 83734 2024-05-08 06:54:52,731 INFO [main.py:798]
{rank 0/128} MD step = 63900 step time: 00:00:00.351015 Performance: 24.217 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-08 06:55:07,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 48.815 -32801 5350.2 -38151 -38151 0.00015715 0.00019049 0.00026668 83891 2024-05-08 06:55:43,960 INFO [main.py:798]
{rank 0/128} MD step = 64000 step time: 00:00:00.409509 Performance: 24.227 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 06:55:56,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 49.883 -32669 5467.3 -38136 -38136 0.00030002 5.7146e-05 0.00027621 84045 2024-05-08 06:56:28,839 INFO [main.py:798]
{rank 0/128} MD step = 64100 step time: 00:00:00.285732 Performance: 24.241 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 06:56:55,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 49.604 -32718 5436.6 -38154 -38154 0.00030478 7.6195e-05 0.00022858 84179 2024-05-08 06:57:32,891 INFO [main.py:798]
{rank 0/128} MD step = 64200 step time: 00:00:00.334408 Performance: 24.245 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 06:57:44,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 50.365 -32541 5520.1 -38061 -38061 0.00022858 7.6195e-05 0.00020001 84318 2024-05-08 06:58:21,442 INFO [main.py:798]
{rank 0/128} MD step = 64300 step time: 00:00:00.340040 Performance: 24.257 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-08 06:58:34,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 50.744 -32561 5561.7 -38123 -38123 0.00030478 6.667e-05 0.00030478 84477 2024-05-08 06:59:13,183 INFO [main.py:798]
{rank 0/128} MD step = 64400 step time: 00:00:00.327538 Performance: 24.268 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-08 06:59:46,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 49.3 -32774 5403.3 -38178 -38178 0.00022858 6.1908e-05 0.00030478 84607 2024-05-08 07:00:17,321 INFO [main.py:798]
{rank 0/128} MD step = 64500 step time: 00:00:00.289969 Performance: 24.271 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-08 07:00:33,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 49.637 -32743 5440.3 -38183 -38183 3.8097e-05 0.00011429 0.00040002 84759 2024-05-08 07:01:10,506 INFO [main.py:798]
{rank 0/128} MD step = 64600 step time: 00:00:00.319885 Performance: 24.281 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-08 07:01:31,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 50.597 -32686 5545.5 -38231 -38231 0.00023811 0.00020954 0.00031907 84901 2024-05-08 07:02:07,099 INFO [main.py:798]
{rank 0/128} MD step = 64700 step time: 00:00:00.371286 Performance: 24.289 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-08 07:02:20,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 50.479 -32555 5532.6 -38088 -38088 0.00017382 0.00016191 0.00030478 85075 2024-05-08 07:02:54,877 INFO [main.py:798]
{rank 0/128} MD step = 64800 step time: 00:00:00.328184 Performance: 24.301 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-08 07:03:06,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 50.57 -32514 5542.5 -38057 -38057 0.00013334 0.00011429 0.00054289 85245 2024-05-08 07:03:41,951 INFO [main.py:798]
{rank 0/128} MD step = 64900 step time: 00:00:00.297799 Performance: 24.313 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-08 07:03:58,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 50.461 -32624 5530.6 -38155 -38155 9.5243e-05 0.00011429 0.00043812 85393 2024-05-08 07:04:35,705 INFO [main.py:798]
{rank 0/128} MD step = 65000 step time: 00:00:00.281836 Performance: 24.323 ns/day 0.987 hours/ns 1.408 steps/s 2024-05-08 07:04:52,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 49.454 -32794 5420.2 -38215 -38215 0.00017144 -9.5243e-05 0.00034288 85542 2024-05-08 07:05:29,062 INFO [main.py:798]
{rank 0/128} MD step = 65100 step time: 00:00:00.298960 Performance: 24.332 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-08 07:05:40,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 50.258 -32723 5508.3 -38231 -38231 0.00017144 0.00013334 0.00024763 85690 2024-05-08 07:06:19,399 INFO [main.py:798]
{rank 0/128} MD step = 65200 step time: 00:00:00.344926 Performance: 24.343 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-08 07:06:32,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 49.503 -32623 5425.6 -38048 -38048 0.00017144 0.00011429 0.00025716 85879 2024-05-08 07:07:11,484 INFO [main.py:798]
{rank 0/128} MD step = 65300 step time: 00:00:00.306093 Performance: 24.353 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-08 07:07:23,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 50.255 -32755 5508 -38263 -38263 0.00017144 0.00020954 0.00026668 86015 2024-05-08 07:08:01,392 INFO [main.py:798]
{rank 0/128} MD step = 65400 step time: 00:00:00.330795 Performance: 24.364 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-08 07:08:12,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 50.117 -32623 5492.9 -38115 -38115 0.00013334 -8.0957e-05 0.00020001 86166 2024-05-08 07:08:48,592 INFO [main.py:798]
{rank 0/128} MD step = 65500 step time: 00:00:00.295218 Performance: 24.376 ns/day 0.985 hours/ns 1.411 steps/s 2024-05-08 07:09:01,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 50.019 -32659 5482.2 -38141 -38141 0.00022858 5.2384e-05 0.00045717 86328 2024-05-08 07:09:39,929 INFO [main.py:798]
{rank 0/128} MD step = 65600 step time: 00:00:00.307302 Performance: 24.386 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:09:50,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 49.398 -32712 5414 -38126 -38126 0.00017144 0.00014287 0.00032383 86476 2024-05-08 07:10:30,654 INFO [main.py:798]
{rank 0/128} MD step = 65700 step time: 00:00:00.381607 Performance: 24.397 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-08 07:10:41,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 50.377 -32550 5521.4 -38072 -38072 0.00022858 0 0.00030478 86628 2024-05-08 07:11:18,183 INFO [main.py:798]
{rank 0/128} MD step = 65800 step time: 00:00:00.369225 Performance: 24.409 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 07:11:32,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 49.476 -32731 5422.7 -38153 -38153 4.7622e-06 0.00024287 0.00036193 86785 2024-05-08 07:12:09,356 INFO [main.py:798]
{rank 0/128} MD step = 65900 step time: 00:00:00.371811 Performance: 24.419 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 07:12:21,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 50.42 -32640 5526.1 -38166 -38166 -5.7146e-05 0.00014287 0.00041907 86947 2024-05-08 07:12:59,511 INFO [main.py:798]
{rank 0/128} MD step = 66000 step time: 00:00:00.387423 Performance: 24.430 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 07:13:12,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 49.975 -32629 5477.3 -38107 -38107 0.00019049 0.00017144 0.00019049 87102 2024-05-08 07:13:48,321 INFO [main.py:798]
{rank 0/128} MD step = 66100 step time: 00:00:00.414663 Performance: 24.442 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 07:14:09,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 50.849 -32711 5573.1 -38284 -38284 0.00023811 7.6195e-05 0.00032383 87216 2024-05-08 07:14:47,929 INFO [main.py:798]
{rank 0/128} MD step = 66200 step time: 00:00:00.370870 Performance: 24.448 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-08 07:14:59,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 50.103 -32815 5491.4 -38306 -38306 0.00022858 0.00020001 0.00043812 87376 2024-05-08 07:15:36,956 INFO [main.py:798]
{rank 0/128} MD step = 66300 step time: 00:00:00.359462 Performance: 24.459 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-08 07:16:14,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 50.528 -32652 5538 -38190 -38190 4.286e-05 0.00028573 0.00045717 87535 2024-05-08 07:16:52,388 INFO [main.py:798]
{rank 0/128} MD step = 66400 step time: 00:00:00.301913 Performance: 24.456 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-08 07:17:15,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 50.266 -32759 5509.2 -38268 -38268 0.00012382 0.00022858 0.00029525 87667 2024-05-08 07:17:50,163 INFO [main.py:798]
{rank 0/128} MD step = 66500 step time: 00:00:00.262377 Performance: 24.463 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-08 07:18:10,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 49.724 -32736 5449.8 -38186 -38186 0.00022858 0.00023811 0.00026668 87830 2024-05-08 07:18:43,793 INFO [main.py:798]
{rank 0/128} MD step = 66600 step time: 00:00:00.357748 Performance: 24.472 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-08 07:18:55,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 50.295 -32603 5512.4 -38116 -38116 0.00021906 0.00019049 0.00030478 87967 2024-05-08 07:19:28,715 INFO [main.py:798]
{rank 0/128} MD step = 66700 step time: 00:00:00.269351 Performance: 24.485 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-08 07:19:49,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 48.874 -32893 5356.6 -38249 -38249 0.00014287 0.00011429 0.0003524 88096 2024-05-08 07:20:23,413 INFO [main.py:798]
{rank 0/128} MD step = 66800 step time: 00:00:00.387955 Performance: 24.493 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-08 07:20:37,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 49.239 -32780 5396.7 -38177 -38177 0.00026668 7.6195e-05 0.00038097 88226 2024-05-08 07:21:13,231 INFO [main.py:798]
{rank 0/128} MD step = 66900 step time: 00:00:00.329971 Performance: 24.504 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-08 07:21:26,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 50.024 -32544 5482.7 -38027 -38027 0.00023811 0.00014287 0.00041907 88378 2024-05-08 07:22:04,061 INFO [main.py:798]
{rank 0/128} MD step = 67000 step time: 00:00:00.357460 Performance: 24.514 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 07:22:16,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 50.315 -32616 5514.6 -38131 -38131 0.00015239 0.00020954 0.00040002 88549 2024-05-08 07:22:55,657 INFO [main.py:798]
{rank 0/128} MD step = 67100 step time: 00:00:00.387838 Performance: 24.524 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 07:23:19,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 50.586 -32597 5544.3 -38142 -38142 6.667e-05 0.00024763 0.00020954 88684 2024-05-08 07:24:00,412 INFO [main.py:798]
{rank 0/128} MD step = 67200 step time: 00:00:00.310852 Performance: 24.527 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 07:24:10,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 49.467 -32741 5421.7 -38163 -38163 0.00010477 0.00013334 0.00028573 88798 2024-05-08 07:24:48,239 INFO [main.py:798]
{rank 0/128} MD step = 67300 step time: 00:00:00.325676 Performance: 24.539 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-08 07:24:59,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 49.066 -32719 5377.7 -38097 -38097 0.00024763 3.3335e-05 0.00037145 88973 2024-05-08 07:25:38,657 INFO [main.py:798]
{rank 0/128} MD step = 67400 step time: 00:00:00.350176 Performance: 24.549 ns/day 0.978 hours/ns 1.421 steps/s 2024-05-08 07:25:52,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 49.972 -32586 5477 -38063 -38063 0.00024763 0.00024763 0.00041907 89111 2024-05-08 07:26:26,063 INFO [main.py:798]
{rank 0/128} MD step = 67500 step time: 00:00:00.408914 Performance: 24.561 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-08 07:26:39,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 49.828 -32642 5461.2 -38103 -38103 0.0002143 0.00024763 0.00020954 89256 2024-05-08 07:27:12,920 INFO [main.py:798]
{rank 0/128} MD step = 67600 step time: 00:00:00.371885 Performance: 24.573 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-08 07:27:23,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 50.667 -32526 5553.2 -38079 -38079 7.6195e-05 0.00017144 0.00034288 89423 2024-05-08 07:28:01,761 INFO [main.py:798]
{rank 0/128} MD step = 67700 step time: 00:00:00.414388 Performance: 24.584 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-08 07:28:12,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 49.918 -32528 5471.1 -37999 -37999 0.00015239 0.00023811 0.00036193 89587 2024-05-08 07:28:49,333 INFO [main.py:798]
{rank 0/128} MD step = 67800 step time: 00:00:00.330956 Performance: 24.596 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-08 07:29:05,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 50.275 -32488 5510.2 -37998 -37998 0.00015239 0.00017144 0.00036193 89750 2024-05-08 07:29:44,889 INFO [main.py:798]
{rank 0/128} MD step = 67900 step time: 00:00:00.364558 Performance: 24.604 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-08 07:29:56,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 50.202 -32534 5502.2 -38037 -38037 0.00019049 0.00015239 0.00038097 89874 2024-05-08 07:30:34,822 INFO [main.py:798]
{rank 0/128} MD step = 68000 step time: 00:00:00.376051 Performance: 24.614 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-08 07:30:46,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 49.608 -32664 5437.1 -38101 -38101 0.00024763 0.00027144 0.00030478 90022 2024-05-08 07:31:20,236 INFO [main.py:798]
{rank 0/128} MD step = 68100 step time: 00:00:00.291997 Performance: 24.627 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-08 07:31:31,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 50.097 -32675 5490.6 -38165 -38165 0.00011429 0.00017144 0.00041907 90130 2024-05-08 07:32:09,858 INFO [main.py:798]
{rank 0/128} MD step = 68200 step time: 00:00:00.386208 Performance: 24.638 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-08 07:32:23,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 49.589 -32685 5435 -38120 -38120 0.00021906 0.00019049 0.00030478 90295 2024-05-08 07:33:00,766 INFO [main.py:798]
{rank 0/128} MD step = 68300 step time: 00:00:00.347421 Performance: 24.647 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-08 07:33:12,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 49.515 -32624 5426.9 -38051 -38051 9.5243e-05 0.00024763 0.00032383 90463 2024-05-08 07:33:43,155 INFO [main.py:798]
{rank 0/128} MD step = 68400 step time: 00:00:00.274845 Performance: 24.662 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-08 07:33:55,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 50.547 -32652 5540 -38192 -38192 0.00028573 0.00011429 0.00026668 90572 2024-05-08 07:34:34,024 INFO [main.py:798]
{rank 0/128} MD step = 68500 step time: 00:00:00.327596 Performance: 24.672 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-08 07:34:46,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 50.708 -32574 5557.6 -38132 -38132 0.00023811 0.00013334 0.00040955 90734 2024-05-08 07:35:24,456 INFO [main.py:798]
{rank 0/128} MD step = 68600 step time: 00:00:00.324817 Performance: 24.682 ns/day 0.972 hours/ns 1.428 steps/s 2024-05-08 07:35:36,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 49.678 -32735 5444.8 -38180 -38180 7.6195e-05 0.00026192 0.00033335 90887 2024-05-08 07:36:14,197 INFO [main.py:798]
{rank 0/128} MD step = 68700 step time: 00:00:00.309195 Performance: 24.692 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-08 07:36:36,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 50.101 -32568 5491.1 -38059 -38059 0.00015715 0.00020954 0.00037621 91069 2024-05-08 07:37:08,887 INFO [main.py:798]
{rank 0/128} MD step = 68800 step time: 00:00:00.291537 Performance: 24.700 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-08 07:37:23,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 49.73 -32605 5450.5 -38055 -38055 0.00030478 0.00024763 0.00046669 91210 2024-05-08 07:38:01,372 INFO [main.py:798]
{rank 0/128} MD step = 68900 step time: 00:00:00.364513 Performance: 24.709 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-08 07:38:13,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 50.492 -32711 5534 -38245 -38245 0.00021906 0.00022858 0.00030478 91336 2024-05-08 07:38:51,881 INFO [main.py:798]
{rank 0/128} MD step = 69000 step time: 00:00:00.319187 Performance: 24.719 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-08 07:39:05,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 50.39 -32639 5522.8 -38162 -38162 7.6195e-05 0.0003143 0.00026668 91480 2024-05-08 07:39:44,312 INFO [main.py:798]
{rank 0/128} MD step = 69100 step time: 00:00:00.389529 Performance: 24.728 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-08 07:40:01,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 50.079 -32696 5488.7 -38185 -38185 0.00015715 0.00025716 0.00040955 91626 2024-05-08 07:40:33,297 INFO [main.py:798]
{rank 0/128} MD step = 69200 step time: 00:00:00.347456 Performance: 24.738 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-08 07:40:44,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 50.316 -32714 5514.7 -38229 -38229 7.6195e-05 0.00020001 0.00036193 91761 2024-05-08 07:41:22,287 INFO [main.py:798]
{rank 0/128} MD step = 69300 step time: 00:00:00.371599 Performance: 24.749 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-08 07:41:33,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 49.427 -32779 5417.3 -38196 -38196 0.00022858 0.00028573 0.00034288 91905 2024-05-08 07:42:10,827 INFO [main.py:798]
{rank 0/128} MD step = 69400 step time: 00:00:00.426107 Performance: 24.760 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 07:42:24,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 50.641 -32578 5550.3 -38128 -38128 0.00030478 0.00022858 0.00028573 92081 2024-05-08 07:43:00,980 INFO [main.py:798]
{rank 0/128} MD step = 69500 step time: 00:00:00.376167 Performance: 24.770 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 07:43:16,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 50.256 -32530 5508.1 -38038 -38038 -7.6195e-05 0.00017144 0.00043812 92214 2024-05-08 07:43:52,102 INFO [main.py:798]
{rank 0/128} MD step = 69600 step time: 00:00:00.409264 Performance: 24.779 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-08 07:44:04,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 50.219 -32608 5504 -38112 -38112 0.00015239 9.5243e-06 0.00029525 92354 2024-05-08 07:44:38,299 INFO [main.py:798]
{rank 0/128} MD step = 69700 step time: 00:00:00.369082 Performance: 24.791 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-08 07:45:00,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 50.366 -32616 5520.2 -38137 -38137 7.6195e-05 0.00020954 0.00034288 92505 2024-05-08 07:45:36,925 INFO [main.py:798]
{rank 0/128} MD step = 69800 step time: 00:00:00.368587 Performance: 24.797 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-08 07:45:50,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 50.245 -32595 5506.9 -38102 -38102 0.00018096 0.00014287 0.00021906 92662 2024-05-08 07:46:26,412 INFO [main.py:798]
{rank 0/128} MD step = 69900 step time: 00:00:00.387781 Performance: 24.807 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-08 07:46:38,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 49.596 -32652 5435.8 -38087 -38087 0.00030478 0.00015239 0.00041907 92811 2024-05-08 07:47:13,722 INFO [main.py:798]
{rank 0/128} MD step = 70000 step time: 00:00:00.374280 Performance: 24.819 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-08 07:47:25,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 50.171 -32632 5498.8 -38130 -38130 7.6195e-05 0.00024763 0.0003524 92920 2024-05-08 07:48:00,452 INFO [main.py:798]
{rank 0/128} MD step = 70100 step time: 00:00:00.337953 Performance: 24.830 ns/day 0.967 hours/ns 1.437 steps/s 2024-05-08 07:48:17,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 50.285 -32637 5511.3 -38148 -38148 0.00017144 0.00013334 0.00026668 93085 2024-05-08 07:48:51,742 INFO [main.py:798]
{rank 0/128} MD step = 70200 step time: 00:00:00.315374 Performance: 24.840 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-08 07:49:10,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 50.124 -32680 5493.7 -38173 -38173 0.00020954 0.00026668 0.00040002 93217 2024-05-08 07:49:44,241 INFO [main.py:798]
{rank 0/128} MD step = 70300 step time: 00:00:00.351158 Performance: 24.848 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-08 07:49:58,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 49.883 -32521 5467.3 -37988 -37988 0.00015239 0.00012382 0.00038097 93394 2024-05-08 07:50:35,624 INFO [main.py:798]
{rank 0/128} MD step = 70400 step time: 00:00:00.347833 Performance: 24.858 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-08 07:50:49,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 50.371 -32589 5520.7 -38110 -38110 0.00013334 0.00020954 0.00025716 93530 2024-05-08 07:51:26,241 INFO [main.py:798]
{rank 0/128} MD step = 70500 step time: 00:00:00.349834 Performance: 24.867 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-08 07:51:44,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 50.213 -32622 5503.4 -38126 -38126 0.00020954 9.5243e-05 0.00028573 93681 2024-05-08 07:52:15,547 INFO [main.py:798]
{rank 0/128} MD step = 70600 step time: 00:00:00.269877 Performance: 24.877 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-08 07:52:32,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 50.33 -32645 5516.3 -38161 -38161 0.00013334 0.00017144 0.00026668 93814 2024-05-08 07:53:10,097 INFO [main.py:798]
{rank 0/128} MD step = 70700 step time: 00:00:00.322383 Performance: 24.885 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-08 07:53:25,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 50.436 -32530 5527.9 -38057 -38057 0.00018096 0.00015239 0.00040002 93979 2024-05-08 07:54:03,949 INFO [main.py:798]
{rank 0/128} MD step = 70800 step time: 00:00:00.336156 Performance: 24.893 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-08 07:54:15,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 50.128 -32677 5494.1 -38171 -38171 1.9049e-05 0.00033335 0.00030478 94092 2024-05-08 07:54:53,051 INFO [main.py:798]
{rank 0/128} MD step = 70900 step time: 00:00:00.379711 Performance: 24.903 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-08 07:55:22,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 49.829 -32888 5461.3 -38350 -38350 0.00022858 0.00026668 0.00044288 94193 2024-05-08 07:55:56,748 INFO [main.py:798]
{rank 0/128} MD step = 71000 step time: 00:00:00.417359 Performance: 24.906 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-08 07:56:09,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 50.19 -32622 5500.9 -38123 -38123 0.00029525 0.00029525 0.00036193 94373 2024-05-08 07:56:45,823 INFO [main.py:798]
{rank 0/128} MD step = 71100 step time: 00:00:00.369148 Performance: 24.916 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-08 07:57:00,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 49.951 -32684 5474.7 -38159 -38159 0.00020954 0.00022858 0.00032383 94502 2024-05-08 07:57:33,889 INFO [main.py:798]
{rank 0/128} MD step = 71200 step time: 00:00:00.369428 Performance: 24.927 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-08 07:57:45,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 49.747 -32652 5452.3 -38104 -38104 0.00021906 0.00020954 0.00034288 94695 2024-05-08 07:58:20,800 INFO [main.py:798]
{rank 0/128} MD step = 71300 step time: 00:00:00.343569 Performance: 24.938 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-08 07:58:34,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 49.674 -32580 5444.4 -38024 -38024 0.00019049 0.00025716 0.00019049 94831 2024-05-08 07:59:10,368 INFO [main.py:798]
{rank 0/128} MD step = 71400 step time: 00:00:00.389207 Performance: 24.948 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-08 07:59:20,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 49.242 -32762 5397 -38159 -38159 0.00021906 0.00016191 0.00015239 94953 2024-05-08 07:59:54,422 INFO [main.py:798]
{rank 0/128} MD step = 71500 step time: 00:00:00.306689 Performance: 24.961 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 08:00:15,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 50.381 -32533 5521.9 -38055 -38055 0.00015239 0.00024763 0.00041907 95132 2024-05-08 08:00:50,542 INFO [main.py:798]
{rank 0/128} MD step = 71600 step time: 00:00:00.413320 Performance: 24.968 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 08:00:59,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 50.06 -32677 5486.7 -38164 -38164 0.00023811 0.00019049 0.00047622 95248 2024-05-08 08:01:38,749 INFO [main.py:798]
{rank 0/128} MD step = 71700 step time: 00:00:00.340332 Performance: 24.978 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 08:01:50,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 49.691 -32708 5446.2 -38154 -38154 0.00022858 0.00026668 0.00040002 95392 2024-05-08 08:02:28,484 INFO [main.py:798]
{rank 0/128} MD step = 71800 step time: 00:00:00.345524 Performance: 24.988 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-08 08:02:42,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 49.831 -32817 5461.5 -38279 -38279 0.00027859 0.00022858 0.00028573 95518 2024-05-08 08:03:19,099 INFO [main.py:798]
{rank 0/128} MD step = 71900 step time: 00:00:00.347842 Performance: 24.997 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-08 08:03:33,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 50.133 -32729 5494.6 -38224 -38224 0.00026668 0.00026668 0.00057146 95656 2024-05-08 08:04:07,989 INFO [main.py:798]
{rank 0/128} MD step = 72000 step time: 00:00:00.324930 Performance: 25.007 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-08 08:04:22,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 50.824 -32619 5570.4 -38190 -38190 0.0003143 5.7146e-05 0.00040955 95830 2024-05-08 08:05:00,204 INFO [main.py:798]
{rank 0/128} MD step = 72100 step time: 00:00:00.357245 Performance: 25.016 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 08:05:12,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 50.197 -32839 5501.6 -38341 -38341 6.667e-05 0.00024763 0.0003905 95969 2024-05-08 08:05:51,715 INFO [main.py:798]
{rank 0/128} MD step = 72200 step time: 00:00:00.384708 Performance: 25.025 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 08:06:04,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 50.585 -32709 5544.2 -38254 -38254 0.00018096 0.00022858 0.00048098 96122 2024-05-08 08:06:42,169 INFO [main.py:798]
{rank 0/128} MD step = 72300 step time: 00:00:00.415439 Performance: 25.034 ns/day 0.959 hours/ns 1.449 steps/s 2024-05-08 08:06:54,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 50.327 -32622 5515.9 -38138 -38138 6.667e-05 0.00019049 0.00022858 96288 2024-05-08 08:07:30,054 INFO [main.py:798]
{rank 0/128} MD step = 72400 step time: 00:00:00.362961 Performance: 25.045 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-08 08:07:51,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 50.206 -32696 5502.6 -38198 -38198 0.00026668 0.00038097 0.0004286 96390 2024-05-08 08:08:25,215 INFO [main.py:798]
{rank 0/128} MD step = 72500 step time: 00:00:00.401301 Performance: 25.052 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 08:08:36,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 49.527 -32770 5428.2 -38199 -38199 0.00015239 0.00014287 0.00040955 96578 2024-05-08 08:09:13,345 INFO [main.py:798]
{rank 0/128} MD step = 72600 step time: 00:00:00.430964 Performance: 25.062 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 08:09:26,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 49.769 -32760 5454.7 -38214 -38214 0.00015239 0.00028573 0.00032383 96712 2024-05-08 08:09:59,855 INFO [main.py:798]
{rank 0/128} MD step = 72700 step time: 00:00:00.289540 Performance: 25.073 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 08:10:11,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 51.15 -32600 5606.1 -38206 -38206 0.00022858 5.7146e-05 0.00027621 96853 2024-05-08 08:10:52,800 INFO [main.py:798]
{rank 0/128} MD step = 72800 step time: 00:00:00.274581 Performance: 25.081 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 08:11:02,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 49.864 -32747 5465.2 -38212 -38212 0.00018096 0.00015239 0.00028573 96996 2024-05-08 08:11:45,714 INFO [main.py:798]
{rank 0/128} MD step = 72900 step time: 00:00:00.389457 Performance: 25.089 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-08 08:12:00,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 49.589 -32698 5435.1 -38133 -38133 0.00022858 0.00019049 0.00026668 97147 2024-05-08 08:12:35,595 INFO [main.py:798]
{rank 0/128} MD step = 73000 step time: 00:00:00.312650 Performance: 25.099 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-08 08:13:06,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 49.886 -32729 5467.6 -38197 -38197 0.0001762 0.00021906 0.00028573 97265 2024-05-08 08:13:43,294 INFO [main.py:798]
{rank 0/128} MD step = 73100 step time: 00:00:00.345509 Performance: 25.099 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 08:14:11,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 50.351 -32650 5518.6 -38168 -38168 0.00014287 0.00016191 0.00040002 97448 2024-05-08 08:14:48,105 INFO [main.py:798]
{rank 0/128} MD step = 73200 step time: 00:00:00.394827 Performance: 25.101 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 08:15:09,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 50.171 -32643 5498.8 -38142 -38142 0.00019049 0.00021906 0.00026668 97576 2024-05-08 08:15:46,941 INFO [main.py:798]
{rank 0/128} MD step = 73300 step time: 00:00:00.442910 Performance: 25.106 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 08:15:58,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 50.249 -32689 5507.4 -38196 -38196 0.00022858 0.00024763 0.0003905 97729 2024-05-08 08:16:33,469 INFO [main.py:798]
{rank 0/128} MD step = 73400 step time: 00:00:00.368598 Performance: 25.117 ns/day 0.956 hours/ns 1.454 steps/s 2024-05-08 08:16:47,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 49.34 -32784 5407.7 -38191 -38191 0.00023811 0.0002143 0.00032383 97857 2024-05-08 08:17:17,638 INFO [main.py:798]
{rank 0/128} MD step = 73500 step time: 00:00:00.396133 Performance: 25.130 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-08 08:17:29,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 50.576 -32448 5543.2 -37991 -37991 0.00016429 0.00019049 0.00017144 98041 2024-05-08 08:18:05,832 INFO [main.py:798]
{rank 0/128} MD step = 73600 step time: 00:00:00.342971 Performance: 25.140 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-08 08:18:17,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 49.588 -32894 5434.9 -38329 -38329 0.00021906 0.00022858 0.00034288 98169 2024-05-08 08:18:55,306 INFO [main.py:798]
{rank 0/128} MD step = 73700 step time: 00:00:00.340108 Performance: 25.149 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-08 08:19:05,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 49.411 -32840 5415.5 -38256 -38256 0.00019049 0.00026668 0.00020477 98316 2024-05-08 08:19:44,247 INFO [main.py:798]
{rank 0/128} MD step = 73800 step time: 00:00:00.350601 Performance: 25.159 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 08:19:55,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 49.722 -32720 5449.6 -38169 -38169 0.00024763 0.00022858 0.00045241 98458 2024-05-08 08:20:34,898 INFO [main.py:798]
{rank 0/128} MD step = 73900 step time: 00:00:00.334781 Performance: 25.168 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 08:20:47,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 49.754 -32747 5453.1 -38200 -38200 0.00029525 0.00020954 0.00037145 98620 2024-05-08 08:21:24,831 INFO [main.py:798]
{rank 0/128} MD step = 74000 step time: 00:00:00.325982 Performance: 25.177 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-08 08:21:36,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 49.823 -32610 5460.7 -38070 -38070 0.00026668 0.00026668 0.00047622 98770 2024-05-08 08:22:10,609 INFO [main.py:798]
{rank 0/128} MD step = 74100 step time: 00:00:00.322263 Performance: 25.189 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-08 08:22:22,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 49.358 -32853 5409.7 -38263 -38263 5.7146e-05 4.7622e-05 0.00037621 98892 2024-05-08 08:23:00,590 INFO [main.py:798]
{rank 0/128} MD step = 74200 step time: 00:00:00.330779 Performance: 25.198 ns/day 0.952 hours/ns 1.458 steps/s 2024-05-08 08:23:12,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 50.505 -32656 5535.4 -38191 -38191 0.00019049 0.00024763 0.00039526 99044 2024-05-08 08:23:51,186 INFO [main.py:798]
{rank 0/128} MD step = 74300 step time: 00:00:00.334352 Performance: 25.207 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 08:24:03,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 50.084 -32681 5489.3 -38170 -38170 0.00017144 0.00028573 0.00045717 99176 2024-05-08 08:24:42,419 INFO [main.py:798]
{rank 0/128} MD step = 74400 step time: 00:00:00.377044 Performance: 25.215 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 08:24:54,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 49.652 -32812 5442 -38254 -38254 0.00022858 0.00019049 0.00039526 99322 2024-05-08 08:25:32,998 INFO [main.py:798]
{rank 0/128} MD step = 74500 step time: 00:00:00.352138 Performance: 25.224 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-08 08:25:45,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 49.26 -32764 5399 -38163 -38163 0.00020001 0.00018096 0.00026668 99466 2024-05-08 08:26:21,111 INFO [main.py:798]
{rank 0/128} MD step = 74600 step time: 00:00:00.378296 Performance: 25.234 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-08 08:26:33,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 50.085 -32682 5489.4 -38171 -38171 0.00016191 0.00026668 0.00036193 99610 2024-05-08 08:27:11,518 INFO [main.py:798]
{rank 0/128} MD step = 74700 step time: 00:00:00.370828 Performance: 25.243 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-08 08:27:26,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 49.634 -32685 5440 -38125 -38125 0.00010953 0.00025716 0.0003024 99762 2024-05-08 08:28:04,854 INFO [main.py:798]
{rank 0/128} MD step = 74800 step time: 00:00:00.382666 Performance: 25.251 ns/day 0.950 hours/ns 1.461 steps/s 2024-05-08 08:28:28,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 49.566 -32673 5432.5 -38105 -38105 0.00025716 0.00023811 0.00032859 99920 2024-05-08 08:29:08,478 INFO [main.py:798]
{rank 0/128} MD step = 74900 step time: 00:00:00.356750 Performance: 25.253 ns/day 0.950 hours/ns 1.461 steps/s 2024-05-08 08:29:21,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 50.386 -32581 5522.4 -38103 -38103 0.00028573 0.00030478 0.00036193 1.0009e+05 2024-05-08 08:30:02,092 INFO [main.py:798]
{rank 0/128} MD step = 75000 step time: 00:00:00.445499 Performance: 25.260 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-08 08:30:14,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 49.737 -32652 5451.3 -38103 -38103 0.00022858 0.00023811 0.00041907 1.002e+05 2024-05-08 08:30:46,827 INFO [main.py:798]
{rank 0/128} MD step = 75100 step time: 00:00:00.389449 Performance: 25.272 ns/day 0.950 hours/ns 1.463 steps/s 2024-05-08 08:30:58,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 49.43 -32629 5417.6 -38046 -38046 0.00014287 0.00011429 0.00043812 1.0038e+05 2024-05-08 08:31:32,199 INFO [main.py:798]
{rank 0/128} MD step = 75200 step time: 00:00:00.341456 Performance: 25.283 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-08 08:31:45,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 50.2 -32625 5502 -38127 -38127 0.00030478 0.00024763 0.00034288 1.0053e+05 2024-05-08 08:32:17,835 INFO [main.py:798]
{rank 0/128} MD step = 75300 step time: 00:00:00.369415 Performance: 25.294 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-08 08:32:29,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 49.317 -32773 5405.2 -38178 -38178 0.00018096 0.00019049 0.00036193 1.0067e+05 2024-05-08 08:33:04,773 INFO [main.py:798]
{rank 0/128} MD step = 75400 step time: 00:00:00.385260 Performance: 25.305 ns/day 0.948 hours/ns 1.464 steps/s 2024-05-08 08:33:21,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 50.055 -32601 5486.1 -38087 -38087 0.00013334 0.00020477 0.00036193 1.008e+05 2024-05-08 08:33:52,068 INFO [main.py:798]
{rank 0/128} MD step = 75500 step time: 00:00:00.297961 Performance: 25.315 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-08 08:34:04,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 49.891 -32753 5468.2 -38221 -38221 0.00015239 0.00015239 0.00049527 1.0094e+05 2024-05-08 08:34:42,813 INFO [main.py:798]
{rank 0/128} MD step = 75600 step time: 00:00:00.335704 Performance: 25.324 ns/day 0.948 hours/ns 1.466 steps/s 2024-05-08 08:34:59,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 51.118 -32522 5602.6 -38125 -38125 0.00022858 0.00032383 0.00036193 1.0111e+05 2024-05-08 08:35:35,579 INFO [main.py:798]
{rank 0/128} MD step = 75700 step time: 00:00:00.396837 Performance: 25.331 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-08 08:35:49,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 50.106 -32544 5491.7 -38036 -38036 0.00011429 0.00020954 0.00043812 1.0126e+05 2024-05-08 08:36:24,635 INFO [main.py:798]
{rank 0/128} MD step = 75800 step time: 00:00:00.358485 Performance: 25.341 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-08 08:36:37,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 49.775 -32737 5455.4 -38192 -38192 0.00011429 0.00018096 0.00043812 1.0139e+05 2024-05-08 08:37:11,441 INFO [main.py:798]
{rank 0/128} MD step = 75900 step time: 00:00:00.350651 Performance: 25.351 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-08 08:37:29,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 50.529 -32663 5538 -38201 -38201 0.00015477 0.00011429 0.00034288 1.0151e+05 2024-05-08 08:38:05,433 INFO [main.py:798]
{rank 0/128} MD step = 76000 step time: 00:00:00.353362 Performance: 25.358 ns/day 0.946 hours/ns 1.467 steps/s 2024-05-08 08:38:16,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 49.995 -32629 5479.5 -38108 -38108 0.00017144 0.00013334 0.00036193 1.0167e+05 2024-05-08 08:38:53,064 INFO [main.py:798]
{rank 0/128} MD step = 76100 step time: 00:00:00.262429 Performance: 25.368 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-08 08:39:09,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 49.497 -32761 5424.9 -38186 -38186 0.00034288 0.00025716 0.00034288 1.0181e+05 2024-05-08 08:39:49,420 INFO [main.py:798]
{rank 0/128} MD step = 76200 step time: 00:00:00.321820 Performance: 25.374 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-08 08:40:02,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 50.395 -32553 5523.3 -38076 -38076 0.00034288 0.00022858 0.00030478 1.0202e+05 2024-05-08 08:40:41,414 INFO [main.py:798]
{rank 0/128} MD step = 76300 step time: 00:00:00.313574 Performance: 25.382 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-08 08:40:56,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 49.56 -32771 5431.8 -38203 -38203 0.00022858 0.00030478 0.00047622 1.0211e+05 2024-05-08 08:41:33,320 INFO [main.py:798]
{rank 0/128} MD step = 76400 step time: 00:00:00.449410 Performance: 25.390 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-08 08:41:44,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 49.669 -32626 5443.7 -38070 -38070 0.0003143 0.00022858 0.00016191 1.0228e+05 2024-05-08 08:42:20,699 INFO [main.py:798]
{rank 0/128} MD step = 76500 step time: 00:00:00.412496 Performance: 25.400 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-08 08:42:35,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 50.507 -32636 5535.6 -38171 -38171 0.00022858 0.00027621 0.00034288 1.024e+05 2024-05-08 08:43:11,654 INFO [main.py:798]
{rank 0/128} MD step = 76600 step time: 00:00:00.408833 Performance: 25.408 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-08 08:43:22,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 50.274 -32720 5510.1 -38230 -38230 0.00028573 0.00032383 0.00036193 1.0256e+05 2024-05-08 08:43:58,393 INFO [main.py:798]
{rank 0/128} MD step = 76700 step time: 00:00:00.364105 Performance: 25.419 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-08 08:44:10,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 50.286 -32562 5511.4 -38074 -38074 0.00019049 0.00024763 0.00017144 1.0273e+05 2024-05-08 08:44:47,593 INFO [main.py:798]
{rank 0/128} MD step = 76800 step time: 00:00:00.431088 Performance: 25.428 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-08 08:45:08,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 50.245 -32607 5506.9 -38114 -38114 0.00022858 0.00015239 0.00043336 1.0286e+05 2024-05-08 08:45:44,602 INFO [main.py:798]
{rank 0/128} MD step = 76900 step time: 00:00:00.415552 Performance: 25.433 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-08 08:45:55,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 49.792 -32623 5457.3 -38080 -38080 0.00027621 0.00023811 0.00026668 1.0301e+05 2024-05-08 08:46:32,220 INFO [main.py:798]
{rank 0/128} MD step = 77000 step time: 00:00:00.391956 Performance: 25.443 ns/day 0.943 hours/ns 1.472 steps/s 2024-05-08 08:46:51,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 49.773 -32609 5455.2 -38064 -38064 6.667e-05 0.00029525 0.00036193 1.0317e+05 2024-05-08 08:47:28,472 INFO [main.py:798]
{rank 0/128} MD step = 77100 step time: 00:00:00.362254 Performance: 25.449 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 08:47:43,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 50.923 -32551 5581.2 -38133 -38133 0.00024763 0.00020477 0.00030478 1.033e+05 2024-05-08 08:48:19,969 INFO [main.py:798]
{rank 0/128} MD step = 77200 step time: 00:00:00.367285 Performance: 25.457 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 08:48:32,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 50.265 -32665 5509.1 -38174 -38174 0.00022858 7.6195e-05 0.00032383 1.0345e+05 2024-05-08 08:49:08,158 INFO [main.py:798]
{rank 0/128} MD step = 77300 step time: 00:00:00.398195 Performance: 25.466 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-08 08:49:23,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 49.92 -32644 5471.3 -38115 -38115 0.00026668 0.00011429 0.00043812 1.0361e+05 2024-05-08 08:50:00,350 INFO [main.py:798]
{rank 0/128} MD step = 77400 step time: 00:00:00.411525 Performance: 25.474 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-08 08:50:15,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 49.673 -32644 5444.2 -38088 -38088 0.00015239 0.00023811 0.00026668 1.0375e+05 2024-05-08 08:50:48,853 INFO [main.py:798]
{rank 0/128} MD step = 77500 step time: 00:00:00.397139 Performance: 25.483 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-08 08:51:01,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 49.636 -32674 5440.1 -38114 -38114 9.5243e-05 0.00032859 0.00027621 1.0389e+05 2024-05-08 08:51:37,089 INFO [main.py:798]
{rank 0/128} MD step = 77600 step time: 00:00:00.425633 Performance: 25.493 ns/day 0.941 hours/ns 1.475 steps/s 2024-05-08 08:51:49,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 50.233 -32497 5505.6 -38003 -38003 0.00026668 0.00022858 0.00032383 1.0407e+05 2024-05-08 08:52:23,997 INFO [main.py:798]
{rank 0/128} MD step = 77700 step time: 00:00:00.325671 Performance: 25.503 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-08 08:52:35,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 50.629 -32629 5549 -38178 -38178 9.5243e-05 0.00022858 0.00028097 1.0419e+05 2024-05-08 08:53:10,292 INFO [main.py:798]
{rank 0/128} MD step = 77800 step time: 00:00:00.355140 Performance: 25.513 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-08 08:53:22,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 50.027 -32607 5483 -38090 -38090 0.00020477 0.00022858 0.00038097 1.0434e+05 2024-05-08 08:54:00,171 INFO [main.py:798]
{rank 0/128} MD step = 77900 step time: 00:00:00.339832 Performance: 25.522 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 08:54:11,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 50.553 -32701 5540.6 -38242 -38242 0.00019049 0.00026668 0.00014287 1.0442e+05 2024-05-08 08:54:49,438 INFO [main.py:798]
{rank 0/128} MD step = 78000 step time: 00:00:00.326560 Performance: 25.531 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 08:55:03,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 49.827 -32671 5461.2 -38132 -38132 0.00017144 0.00019049 0.00028573 1.0459e+05 2024-05-08 08:55:41,679 INFO [main.py:798]
{rank 0/128} MD step = 78100 step time: 00:00:00.383506 Performance: 25.538 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-08 08:55:50,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 49.874 -32603 5466.3 -38069 -38069 0.00020954 0.00023811 0.00024287 1.0475e+05 2024-05-08 08:56:32,586 INFO [main.py:798]
{rank 0/128} MD step = 78200 step time: 00:00:00.406550 Performance: 25.546 ns/day 0.939 hours/ns 1.478 steps/s 2024-05-08 08:56:46,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 50.225 -32714 5504.8 -38219 -38219 0.00015239 0.0003143 0.0003143 1.0484e+05 2024-05-08 08:57:22,943 INFO [main.py:798]
{rank 0/128} MD step = 78300 step time: 00:00:00.386460 Performance: 25.555 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-08 08:57:35,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 49.493 -32748 5424.5 -38172 -38172 0.00011429 0.00026668 0.00026668 1.0501e+05 2024-05-08 08:58:10,498 INFO [main.py:798]
{rank 0/128} MD step = 78400 step time: 00:00:00.372501 Performance: 25.564 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-08 08:58:22,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 51.039 -32592 5593.9 -38186 -38186 0.00024763 0.00013334 0.00038097 1.0516e+05 2024-05-08 08:58:58,507 INFO [main.py:798]
{rank 0/128} MD step = 78500 step time: 00:00:00.417139 Performance: 25.574 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-08 08:59:13,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 49.627 -32781 5439.2 -38220 -38220 0.00022858 0.00020954 0.00036193 1.0533e+05 2024-05-08 08:59:48,442 INFO [main.py:798]
{rank 0/128} MD step = 78600 step time: 00:00:00.390858 Performance: 25.582 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-08 09:00:12,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 50.141 -32718 5495.5 -38214 -38214 0.00019049 0.00015239 0.00041907 1.055e+05 2024-05-08 09:00:48,353 INFO [main.py:798]
{rank 0/128} MD step = 78700 step time: 00:00:00.425346 Performance: 25.586 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 09:00:59,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 49.435 -32750 5418.1 -38168 -38168 0.00019049 0.00030478 0.00034288 1.0565e+05 2024-05-08 09:01:35,357 INFO [main.py:798]
{rank 0/128} MD step = 78800 step time: 00:00:00.411411 Performance: 25.596 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 09:01:57,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 50.626 -32577 5548.7 -38126 -38126 0.00041907 0.00036193 0.00018096 1.0576e+05 2024-05-08 09:02:33,354 INFO [main.py:798]
{rank 0/128} MD step = 78900 step time: 00:00:00.417804 Performance: 25.600 ns/day 0.937 hours/ns 1.481 steps/s 2024-05-08 09:02:52,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 50.108 -32644 5491.9 -38136 -38136 0.00023573 0.00019049 0.00028573 1.0591e+05 2024-05-08 09:03:22,340 INFO [main.py:798]
{rank 0/128} MD step = 79000 step time: 00:00:00.341290 Performance: 25.609 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-08 09:03:33,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 50.277 -32683 5510.4 -38193 -38193 0.00023335 0.00017144 0.00026668 1.0608e+05 2024-05-08 09:04:11,310 INFO [main.py:798]
{rank 0/128} MD step = 79100 step time: 00:00:00.313357 Performance: 25.618 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-08 09:04:21,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 50.25 -32585 5507.5 -38093 -38093 0.00022858 0.00011429 0.00038574 1.0622e+05 2024-05-08 09:05:01,743 INFO [main.py:798]
{rank 0/128} MD step = 79200 step time: 00:00:00.376191 Performance: 25.626 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-08 09:05:12,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 49.699 -32761 5447 -38208 -38208 0.00023811 0.00023811 0.00019287 1.0636e+05 2024-05-08 09:05:45,010 INFO [main.py:798]
{rank 0/128} MD step = 79300 step time: 00:00:00.375972 Performance: 25.638 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-08 09:05:53,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 50.098 -32687 5490.8 -38177 -38177 0.00015239 0.00026668 0.00040002 1.0656e+05 2024-05-08 09:06:34,230 INFO [main.py:798]
{rank 0/128} MD step = 79400 step time: 00:00:00.343207 Performance: 25.647 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-08 09:06:46,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 50.334 -32555 5516.7 -38072 -38072 0.00032383 0.0003143 0.00042383 1.067e+05 2024-05-08 09:07:24,221 INFO [main.py:798]
{rank 0/128} MD step = 79500 step time: 00:00:00.367763 Performance: 25.655 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-08 09:07:39,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 49.305 -32757 5403.9 -38161 -38161 0.00026668 0.00028573 0.00036193 1.0683e+05 2024-05-08 09:08:17,312 INFO [main.py:798]
{rank 0/128} MD step = 79600 step time: 00:00:00.374411 Performance: 25.662 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-08 09:08:31,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 49.76 -32689 5453.7 -38143 -38143 0.00022858 0.00026668 0.00030478 1.0697e+05 2024-05-08 09:09:08,156 INFO [main.py:798]
{rank 0/128} MD step = 79700 step time: 00:00:00.323998 Performance: 25.670 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-08 09:09:24,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 50.189 -32699 5500.7 -38199 -38199 0.00026668 0.00020954 0.00037145 1.0711e+05 2024-05-08 09:10:03,771 INFO [main.py:798]
{rank 0/128} MD step = 79800 step time: 00:00:00.435510 Performance: 25.675 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-08 09:10:17,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 49.679 -32704 5444.9 -38149 -38149 0.00020954 0.00023811 0.00027621 1.0728e+05 2024-05-08 09:10:54,476 INFO [main.py:798]
{rank 0/128} MD step = 79900 step time: 00:00:00.405048 Performance: 25.683 ns/day 0.934 hours/ns 1.486 steps/s 2024-05-08 09:11:06,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 49.429 -32688 5417.4 -38106 -38106 0.00024763 0.00020954 0.00032383 1.0744e+05 2024-05-08 09:11:44,566 INFO [main.py:798]
{rank 0/128} MD step = 80000 step time: 00:00:00.391550 Performance: 25.691 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 09:11:55,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 50.002 -32690 5480.3 -38170 -38170 0.00026668 0.00025001 0.00036193 1.0759e+05 2024-05-08 09:12:34,083 INFO [main.py:798]
{rank 0/128} MD step = 80100 step time: 00:00:00.446786 Performance: 25.700 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 09:12:47,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 50.132 -32603 5494.5 -38098 -38098 0.00022858 0.00025716 0.00023811 1.0774e+05 2024-05-08 09:13:24,659 INFO [main.py:798]
{rank 0/128} MD step = 80200 step time: 00:00:00.406740 Performance: 25.708 ns/day 0.934 hours/ns 1.488 steps/s 2024-05-08 09:13:36,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 50.321 -32649 5515.2 -38164 -38164 0.00020001 0.00022858 0.00049527 1.0788e+05 2024-05-08 09:14:11,904 INFO [main.py:798]
{rank 0/128} MD step = 80300 step time: 00:00:00.460365 Performance: 25.717 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-08 09:14:20,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 49.854 -32582 5464.1 -38046 -38046 0.00014287 0.00026668 0.00045717 1.0804e+05 2024-05-08 09:14:58,182 INFO [main.py:798]
{rank 0/128} MD step = 80400 step time: 00:00:00.373988 Performance: 25.727 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-08 09:15:16,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 50.004 -32643 5480.5 -38124 -38124 0.00022858 0.00026668 0.00045241 1.082e+05 2024-05-08 09:15:53,850 INFO [main.py:798]
{rank 0/128} MD step = 80500 step time: 00:00:00.402857 Performance: 25.733 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-08 09:16:04,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 50.057 -32672 5486.3 -38159 -38159 0.00022858 0.00028573 0.00034288 1.0829e+05 2024-05-08 09:16:41,145 INFO [main.py:798]
{rank 0/128} MD step = 80600 step time: 00:00:00.367170 Performance: 25.742 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-08 09:16:59,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 49.861 -32712 5464.9 -38177 -38177 9.5243e-05 0.00022858 0.00023335 1.0845e+05 2024-05-08 09:17:36,058 INFO [main.py:798]
{rank 0/128} MD step = 80700 step time: 00:00:00.426251 Performance: 25.748 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-08 09:17:49,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 50.527 -32688 5537.8 -38226 -38226 0.00020954 0.00032383 0.00029049 1.0857e+05 2024-05-08 09:18:28,253 INFO [main.py:798]
{rank 0/128} MD step = 80800 step time: 00:00:00.380055 Performance: 25.755 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-08 09:18:41,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 49.983 -32886 5478.3 -38364 -38364 0.00026668 0.00026668 0.00044764 1.087e+05 2024-05-08 09:19:17,660 INFO [main.py:798]
{rank 0/128} MD step = 80900 step time: 00:00:00.335359 Performance: 25.763 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-08 09:19:30,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 49.921 -32710 5471.5 -38181 -38181 0.00028573 0.00022858 0.00038097 1.0888e+05 2024-05-08 09:20:07,796 INFO [main.py:798]
{rank 0/128} MD step = 81000 step time: 00:00:00.387997 Performance: 25.771 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-08 09:20:20,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 49.993 -32605 5479.3 -38084 -38084 0.00026668 0.0002262 0.00045717 1.09e+05 2024-05-08 09:20:53,164 INFO [main.py:798]
{rank 0/128} MD step = 81100 step time: 00:00:00.301839 Performance: 25.782 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-08 09:21:08,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 49.735 -32684 5451 -38135 -38135 0.00015239 0.0003143 0.00040955 1.0915e+05 2024-05-08 09:21:47,063 INFO [main.py:798]
{rank 0/128} MD step = 81200 step time: 00:00:00.335131 Performance: 25.788 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-08 09:22:00,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 49.672 -32750 5444.1 -38194 -38194 0.00026192 0.00022858 0.00041907 1.0928e+05 2024-05-08 09:22:37,446 INFO [main.py:798]
{rank 0/128} MD step = 81300 step time: 00:00:00.345936 Performance: 25.796 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 09:22:49,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 49.84 -32833 5462.5 -38295 -38295 0.00019049 0.00017144 0.00016191 1.0943e+05 2024-05-08 09:23:26,206 INFO [main.py:798]
{rank 0/128} MD step = 81400 step time: 00:00:00.373264 Performance: 25.804 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 09:23:51,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 48.895 -32814 5359 -38173 -38173 0.00025716 0.00025716 0.00051431 1.0958e+05 2024-05-08 09:24:27,612 INFO [main.py:798]
{rank 0/128} MD step = 81500 step time: 00:00:00.488159 Performance: 25.807 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 09:24:39,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 49.685 -32643 5445.6 -38089 -38089 0.00023335 0.00020001 0.00028573 1.0974e+05 2024-05-08 09:25:15,253 INFO [main.py:798]
{rank 0/128} MD step = 81600 step time: 00:00:00.457812 Performance: 25.816 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-08 09:25:28,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 49.933 -32629 5472.7 -38101 -38101 0.00030478 0.00030478 0.00026668 1.0986e+05 2024-05-08 09:26:03,895 INFO [main.py:798]
{rank 0/128} MD step = 81700 step time: 00:00:00.388124 Performance: 25.825 ns/day 0.929 hours/ns 1.494 steps/s 2024-05-08 09:26:12,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 50.341 -32636 5517.5 -38153 -38153 0.00017144 0.00015239 0.00037145 1.1001e+05 2024-05-08 09:26:52,996 INFO [main.py:798]
{rank 0/128} MD step = 81800 step time: 00:00:00.387142 Performance: 25.833 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-08 09:27:11,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 50.273 -32668 5510 -38178 -38178 0.00030954 0.00026668 0.00038097 1.1012e+05 2024-05-08 09:27:46,139 INFO [main.py:798]
{rank 0/128} MD step = 81900 step time: 00:00:00.370708 Performance: 25.840 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-08 09:28:00,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 49.772 -32638 5455.1 -38093 -38093 0.00024763 0.00030478 0.00043812 1.1027e+05 2024-05-08 09:28:32,797 INFO [main.py:798]
{rank 0/128} MD step = 82000 step time: 00:00:00.340234 Performance: 25.849 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:28:46,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 50.215 -32724 5503.6 -38228 -38228 0.00021906 0.00029049 0.00045717 1.1043e+05 2024-05-08 09:29:24,176 INFO [main.py:798]
{rank 0/128} MD step = 82100 step time: 00:00:00.360201 Performance: 25.856 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:29:56,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 49.536 -32730 5429.2 -38159 -38159 0.00028573 0.00018334 0.00030002 1.1058e+05 2024-05-08 09:30:37,330 INFO [main.py:798]
{rank 0/128} MD step = 82200 step time: 00:00:00.340086 Performance: 25.854 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:31:01,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 49.835 -32753 5462 -38215 -38215 0.0003524 0.00027144 0.00037145 1.1071e+05 2024-05-08 09:31:45,770 INFO [main.py:798]
{rank 0/128} MD step = 82300 step time: 00:00:00.293677 Performance: 25.853 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:32:03,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 50.335 -32583 5516.8 -38099 -38099 0.00022858 0.00020954 0.00046669 1.1089e+05 2024-05-08 09:32:41,655 INFO [main.py:798]
{rank 0/128} MD step = 82400 step time: 00:00:00.320309 Performance: 25.858 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:32:57,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 49.953 -32656 5474.9 -38131 -38131 0.00024763 0.00011429 0.00025716 1.1103e+05 2024-05-08 09:33:34,121 INFO [main.py:798]
{rank 0/128} MD step = 82500 step time: 00:00:00.357251 Performance: 25.865 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-08 09:33:56,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 50.277 -32695 5510.5 -38206 -38206 0.00019049 0.0002143 0.00030954 1.1116e+05 2024-05-08 09:34:32,169 INFO [main.py:798]
{rank 0/128} MD step = 82600 step time: 00:00:00.382964 Performance: 25.869 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-08 09:34:45,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 49.894 -32782 5468.4 -38251 -38251 0.00026668 0.00027144 0.00030478 1.1131e+05 2024-05-08 09:35:23,278 INFO [main.py:798]
{rank 0/128} MD step = 82700 step time: 00:00:00.383862 Performance: 25.876 ns/day 0.927 hours/ns 1.497 steps/s 2024-05-08 09:35:36,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 50.524 -32676 5537.4 -38213 -38213 0.0003143 0.0003024 0.00032383 1.1145e+05 2024-05-08 09:36:13,763 INFO [main.py:798]
{rank 0/128} MD step = 82800 step time: 00:00:00.378977 Performance: 25.884 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:36:37,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 49.898 -32656 5468.9 -38125 -38125 0.00028573 0.00024763 0.00022858 1.1162e+05 2024-05-08 09:37:13,702 INFO [main.py:798]
{rank 0/128} MD step = 82900 step time: 00:00:00.332124 Performance: 25.887 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:37:27,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 50.467 -32763 5531.3 -38294 -38294 0.00022858 0.00022858 0.00047622 1.1174e+05 2024-05-08 09:38:05,872 INFO [main.py:798]
{rank 0/128} MD step = 83000 step time: 00:00:00.333611 Performance: 25.894 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:38:18,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 50.411 -32666 5525.1 -38191 -38191 0.00022382 0.00024763 0.00043812 1.1192e+05 2024-05-08 09:38:56,765 INFO [main.py:798]
{rank 0/128} MD step = 83100 step time: 00:00:00.339836 Performance: 25.901 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-08 09:39:07,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 50.036 -32682 5484 -38166 -38166 0.00020001 0.00022858 0.00032383 1.1207e+05 2024-05-08 09:39:47,890 INFO [main.py:798]
{rank 0/128} MD step = 83200 step time: 00:00:00.346055 Performance: 25.908 ns/day 0.926 hours/ns 1.499 steps/s 2024-05-08 09:40:00,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 50.208 -32689 5502.8 -38192 -38192 0.00013334 0.00033335 0.00032383 1.1224e+05 2024-05-08 09:40:36,251 INFO [main.py:798]
{rank 0/128} MD step = 83300 step time: 00:00:00.328900 Performance: 25.917 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 09:40:46,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 49.958 -32698 5475.4 -38173 -38173 0.00020954 0.00013334 0.00029525 1.1239e+05 2024-05-08 09:41:39,617 INFO [main.py:798]
{rank 0/128} MD step = 83400 step time: 00:00:00.335328 Performance: 25.919 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 09:41:51,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 50.117 -32686 5492.9 -38179 -38179 0.00019049 0.00011429 0.00040002 1.1253e+05 2024-05-08 09:42:29,245 INFO [main.py:798]
{rank 0/128} MD step = 83500 step time: 00:00:00.366514 Performance: 25.926 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 09:42:40,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 50.002 -32647 5480.2 -38127 -38127 0.00022858 0.00038097 0.00049527 1.1267e+05 2024-05-08 09:43:17,783 INFO [main.py:798]
{rank 0/128} MD step = 83600 step time: 00:00:00.376811 Performance: 25.935 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-08 09:43:30,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 50.027 -32758 5483.1 -38241 -38241 0.00010953 0.00011429 0.00028573 1.1279e+05 2024-05-08 09:44:06,162 INFO [main.py:798]
{rank 0/128} MD step = 83700 step time: 00:00:00.328580 Performance: 25.943 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-08 09:44:18,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 50.226 -32580 5504.9 -38085 -38085 0.00026668 0.00022858 0.00022858 1.1297e+05 2024-05-08 09:44:57,004 INFO [main.py:798]
{rank 0/128} MD step = 83800 step time: 00:00:00.331853 Performance: 25.951 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 09:45:08,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 49.641 -32766 5440.8 -38206 -38206 0.00024763 0.00010477 0.00040002 1.1309e+05 2024-05-08 09:45:48,417 INFO [main.py:798]
{rank 0/128} MD step = 83900 step time: 00:00:00.384983 Performance: 25.958 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 09:46:01,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 49.949 -32752 5474.5 -38226 -38226 0.00032383 0.00026668 0.00030478 1.1326e+05 2024-05-08 09:46:40,417 INFO [main.py:798]
{rank 0/128} MD step = 84000 step time: 00:00:00.391541 Performance: 25.965 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:46:53,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 49.504 -32641 5425.7 -38067 -38067 0.00022858 0.00017144 0.00022858 1.1342e+05 2024-05-08 09:47:31,423 INFO [main.py:798]
{rank 0/128} MD step = 84100 step time: 00:00:00.371316 Performance: 25.972 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:47:43,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 50.353 -32606 5518.8 -38125 -38125 0.00026192 0.00017144 0.00028573 1.1357e+05 2024-05-08 09:48:19,063 INFO [main.py:798]
{rank 0/128} MD step = 84200 step time: 00:00:00.380372 Performance: 25.980 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:48:33,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 49.29 -32757 5402.2 -38159 -38159 0.00027621 0.00028573 0.00022858 1.1371e+05 2024-05-08 09:49:11,387 INFO [main.py:798]
{rank 0/128} MD step = 84300 step time: 00:00:00.443129 Performance: 25.987 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-08 09:49:23,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 49.859 -32613 5464.6 -38077 -38077 0.00014287 0.00026668 0.00038097 1.1389e+05 2024-05-08 09:50:00,679 INFO [main.py:798]
{rank 0/128} MD step = 84400 step time: 00:00:00.391771 Performance: 25.995 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 09:50:12,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 50.743 -32639 5561.5 -38201 -38201 0.00026668 0.00019049 0.00040955 1.1402e+05 2024-05-08 09:50:49,773 INFO [main.py:798]
{rank 0/128} MD step = 84500 step time: 00:00:00.455496 Performance: 26.003 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 09:51:16,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 50.141 -32751 5495.6 -38247 -38247 0.00030478 0.00016191 0.00036193 1.1414e+05 2024-05-08 09:51:59,004 INFO [main.py:798]
{rank 0/128} MD step = 84600 step time: 00:00:00.367385 Performance: 26.002 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 09:52:11,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 49.486 -32763 5423.7 -38186 -38186 0.00015239 0.00026668 0.00034288 1.1431e+05 2024-05-08 09:52:47,424 INFO [main.py:798]
{rank 0/128} MD step = 84700 step time: 00:00:00.369452 Performance: 26.010 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 09:53:01,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 49.721 -32689 5449.5 -38138 -38138 0.00016191 0.00017144 0.00047622 1.1446e+05 2024-05-08 09:53:42,688 INFO [main.py:798]
{rank 0/128} MD step = 84800 step time: 00:00:00.355877 Performance: 26.015 ns/day 0.923 hours/ns 1.506 steps/s 2024-05-08 09:53:54,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 50.187 -32754 5500.5 -38254 -38254 0.00026668 0.00019049 0.00030478 1.1459e+05 2024-05-08 09:54:31,041 INFO [main.py:798]
{rank 0/128} MD step = 84900 step time: 00:00:00.367121 Performance: 26.024 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 09:54:42,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 50.186 -32666 5500.4 -38167 -38167 0.00013334 0.00025716 0.00047622 1.1475e+05 2024-05-08 09:55:19,762 INFO [main.py:798]
{rank 0/128} MD step = 85000 step time: 00:00:00.370630 Performance: 26.032 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 09:55:31,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 49.886 -32710 5467.5 -38178 -38178 0.00019049 0.00019049 0.0003524 1.1488e+05 2024-05-08 09:56:08,111 INFO [main.py:798]
{rank 0/128} MD step = 85100 step time: 00:00:00.365825 Performance: 26.040 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 09:56:19,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 50.443 -32677 5528.7 -38205 -38205 0.00022858 0.00022858 0.00036669 1.1502e+05 2024-05-08 09:56:56,556 INFO [main.py:798]
{rank 0/128} MD step = 85200 step time: 00:00:00.396019 Performance: 26.048 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-08 09:57:10,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 49.829 -32716 5461.4 -38177 -38177 0.00015239 0.00017144 0.00032383 1.1518e+05 2024-05-08 09:57:46,972 INFO [main.py:798]
{rank 0/128} MD step = 85300 step time: 00:00:00.336522 Performance: 26.056 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 09:57:59,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 50.503 -32638 5535.2 -38173 -38173 0.00025716 5.7146e-05 0.00045717 1.153e+05 2024-05-08 09:58:35,484 INFO [main.py:798]
{rank 0/128} MD step = 85400 step time: 00:00:00.317134 Performance: 26.064 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 09:58:48,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 49.558 -32744 5431.6 -38176 -38176 0.00028573 0.00018096 0.00043812 1.1548e+05 2024-05-08 09:59:25,066 INFO [main.py:798]
{rank 0/128} MD step = 85500 step time: 00:00:00.321960 Performance: 26.072 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-08 09:59:41,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 50.128 -32654 5494.1 -38148 -38148 0.00026668 0.00029525 0.00022858 1.156e+05 2024-05-08 10:00:17,358 INFO [main.py:798]
{rank 0/128} MD step = 85600 step time: 00:00:00.320708 Performance: 26.078 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-08 10:00:28,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 49.72 -32777 5449.4 -38227 -38227 0.00018096 0.00019049 0.00020477 1.1575e+05 2024-05-08 10:01:08,494 INFO [main.py:798]
{rank 0/128} MD step = 85700 step time: 00:00:00.305708 Performance: 26.085 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:01:22,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 51.061 -32586 5596.4 -38183 -38183 0.00022858 0.00037145 0.00028573 1.1589e+05 2024-05-08 10:02:09,740 INFO [main.py:798]
{rank 0/128} MD step = 85800 step time: 00:00:00.336173 Performance: 26.087 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:02:23,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 49.698 -32719 5447 -38166 -38166 0.00022858 0.00026668 0.00043812 1.1603e+05 2024-05-08 10:03:08,461 INFO [main.py:798]
{rank 0/128} MD step = 85900 step time: 00:00:00.350016 Performance: 26.091 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:03:21,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 49.966 -32692 5476.4 -38168 -38168 0.00015239 0.00023811 0.00041907 1.1619e+05 2024-05-08 10:04:00,504 INFO [main.py:798]
{rank 0/128} MD step = 86000 step time: 00:00:00.405592 Performance: 26.097 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:04:13,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 50.082 -32706 5489.1 -38196 -38196 0.0003143 0.00024763 0.0002143 1.1635e+05 2024-05-08 10:04:49,600 INFO [main.py:798]
{rank 0/128} MD step = 86100 step time: 00:00:00.440482 Performance: 26.105 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 10:05:03,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 50.177 -32819 5499.5 -38319 -38319 0.00015239 0.00024763 0.00040002 1.1645e+05 2024-05-08 10:05:36,848 INFO [main.py:798]
{rank 0/128} MD step = 86200 step time: 00:00:00.361504 Performance: 26.114 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 10:05:50,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 50.039 -32735 5484.3 -38219 -38219 0.00020001 0.00019049 0.00041431 1.1666e+05 2024-05-08 10:06:27,361 INFO [main.py:798]
{rank 0/128} MD step = 86300 step time: 00:00:00.374295 Performance: 26.121 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 10:06:47,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 50.641 -32703 5550.3 -38253 -38253 0.00028573 0.00034288 0.00028573 1.168e+05 2024-05-08 10:07:23,398 INFO [main.py:798]
{rank 0/128} MD step = 86400 step time: 00:00:00.461249 Performance: 26.125 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 10:07:37,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 49.803 -32630 5458.5 -38089 -38089 0.00020954 0.00026668 0.00022858 1.1697e+05 2024-05-08 10:08:15,405 INFO [main.py:798]
{rank 0/128} MD step = 86500 step time: 00:00:00.373834 Performance: 26.132 ns/day 0.918 hours/ns 1.512 steps/s 2024-05-08 10:08:33,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 50.837 -32681 5571.8 -38253 -38253 0.00026668 0.00025716 0.00034764 1.1709e+05 2024-05-08 10:09:12,466 INFO [main.py:798]
{rank 0/128} MD step = 86600 step time: 00:00:00.421828 Performance: 26.136 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:09:26,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 49.53 -32849 5428.5 -38278 -38278 0.00015239 0.00020001 0.00020954 1.1727e+05 2024-05-08 10:10:04,017 INFO [main.py:798]
{rank 0/128} MD step = 86700 step time: 00:00:00.410459 Performance: 26.143 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:10:16,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 50.123 -32675 5493.5 -38168 -38168 0.00017144 0.00024763 0.0004286 1.1741e+05 2024-05-08 10:10:55,619 INFO [main.py:798]
{rank 0/128} MD step = 86800 step time: 00:00:00.396633 Performance: 26.149 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:11:08,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 50.497 -32601 5534.6 -38136 -38136 0.00024763 0.00030478 0.00026668 1.1754e+05 2024-05-08 10:11:48,055 INFO [main.py:798]
{rank 0/128} MD step = 86900 step time: 00:00:00.419074 Performance: 26.156 ns/day 0.918 hours/ns 1.514 steps/s 2024-05-08 10:12:00,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 49.964 -32746 5476.1 -38222 -38222 0.00019049 0.00019049 0.00019049 1.1767e+05 2024-05-08 10:12:47,543 INFO [main.py:798]
{rank 0/128} MD step = 87000 step time: 00:00:00.454768 Performance: 26.159 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 10:13:02,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 49.7 -32708 5447.1 -38155 -38155 0.00023811 0.00022858 0.00024763 1.1783e+05 2024-05-08 10:13:46,147 INFO [main.py:798]
{rank 0/128} MD step = 87100 step time: 00:00:00.451903 Performance: 26.162 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 10:13:55,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 50.1 -32731 5491.1 -38222 -38222 0.00020954 0.00032383 0.00030478 1.1796e+05 2024-05-08 10:14:37,425 INFO [main.py:798]
{rank 0/128} MD step = 87200 step time: 00:00:00.415470 Performance: 26.169 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 10:14:49,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 50.07 -32722 5487.7 -38210 -38210 0.00022858 0.00029525 0.00037145 1.1808e+05 2024-05-08 10:15:27,568 INFO [main.py:798]
{rank 0/128} MD step = 87300 step time: 00:00:00.396383 Performance: 26.176 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 10:15:40,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 49.937 -32684 5473.2 -38157 -38157 0.00029287 0.00019049 0.00022858 1.1826e+05 2024-05-08 10:16:18,572 INFO [main.py:798]
{rank 0/128} MD step = 87400 step time: 00:00:00.423436 Performance: 26.183 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 10:16:32,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 50.45 -32693 5529.4 -38222 -38222 0.00026668 0.00032383 0.00027621 1.1838e+05 2024-05-08 10:17:09,263 INFO [main.py:798]
{rank 0/128} MD step = 87500 step time: 00:00:00.396466 Performance: 26.190 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 10:17:22,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 50.085 -32763 5489.4 -38252 -38252 0.00029525 0 0.00032383 1.1853e+05 2024-05-08 10:17:59,371 INFO [main.py:798]
{rank 0/128} MD step = 87600 step time: 00:00:00.423689 Performance: 26.197 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 10:18:10,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 49.932 -32811 5472.6 -38284 -38284 0.00018572 0.00015239 0.0004286 1.1865e+05 2024-05-08 10:18:48,310 INFO [main.py:798]
{rank 0/128} MD step = 87700 step time: 00:00:00.391376 Performance: 26.204 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 10:19:00,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 49.4 -32789 5414.3 -38204 -38204 0.00015239 0.00034288 0.00034288 1.1881e+05 2024-05-08 10:19:36,435 INFO [main.py:798]
{rank 0/128} MD step = 87800 step time: 00:00:00.410435 Performance: 26.213 ns/day 0.916 hours/ns 1.517 steps/s 2024-05-08 10:19:52,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 50.59 -32632 5544.7 -38177 -38177 0.00030478 0.00019049 0.00026668 1.1898e+05 2024-05-08 10:20:29,149 INFO [main.py:798]
{rank 0/128} MD step = 87900 step time: 00:00:00.374387 Performance: 26.219 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 10:20:41,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 50.462 -32734 5530.7 -38265 -38265 0.00026668 0.00028573 0.00015239 1.1911e+05 2024-05-08 10:21:32,596 INFO [main.py:798]
{rank 0/128} MD step = 88000 step time: 00:00:00.367965 Performance: 26.220 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 10:21:49,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 49.645 -32663 5441.1 -38104 -38104 0.00015239 0.00026192 0.00022858 1.1925e+05 2024-05-08 10:22:27,547 INFO [main.py:798]
{rank 0/128} MD step = 88100 step time: 00:00:00.424954 Performance: 26.225 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 10:22:40,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 50.205 -32666 5502.5 -38169 -38169 0.00036193 0.0003143 0.00040955 1.1938e+05 2024-05-08 10:23:15,048 INFO [main.py:798]
{rank 0/128} MD step = 88200 step time: 00:00:00.360712 Performance: 26.233 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 10:23:27,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 50.364 -32599 5520 -38119 -38119 0.00017144 0.00023811 0.00037145 1.1952e+05 2024-05-08 10:24:05,577 INFO [main.py:798]
{rank 0/128} MD step = 88300 step time: 00:00:00.392733 Performance: 26.240 ns/day 0.915 hours/ns 1.519 steps/s 2024-05-08 10:24:19,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 50.123 -32588 5493.5 -38081 -38081 0.00018572 0.00038097 0.00030478 1.1968e+05 2024-05-08 10:24:57,597 INFO [main.py:798]
{rank 0/128} MD step = 88400 step time: 00:00:00.349668 Performance: 26.246 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 10:25:12,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 48.78 -32876 5346.4 -38223 -38223 0.00016191 0.00024763 0.00038097 1.198e+05 2024-05-08 10:25:51,498 INFO [main.py:798]
{rank 0/128} MD step = 88500 step time: 00:00:00.360165 Performance: 26.251 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 10:26:05,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 49.363 -32810 5410.3 -38220 -38220 0.00029525 0.00027621 0.00040002 1.1994e+05 2024-05-08 10:26:43,756 INFO [main.py:798]
{rank 0/128} MD step = 88600 step time: 00:00:00.420354 Performance: 26.258 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 10:26:55,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 50.124 -32706 5493.7 -38200 -38200 0.00022858 0.00022858 0.00026668 1.2009e+05 2024-05-08 10:27:31,613 INFO [main.py:798]
{rank 0/128} MD step = 88700 step time: 00:00:00.450644 Performance: 26.266 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 10:27:44,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 50.31 -32730 5514.1 -38244 -38244 0.00033335 0.00020954 0.00024763 1.2023e+05 2024-05-08 10:28:18,354 INFO [main.py:798]
{rank 0/128} MD step = 88800 step time: 00:00:00.413849 Performance: 26.274 ns/day 0.913 hours/ns 1.520 steps/s 2024-05-08 10:28:32,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 49.603 -32828 5436.6 -38264 -38264 0.00013334 0.00018572 0.00022858 1.2037e+05 2024-05-08 10:29:06,890 INFO [main.py:798]
{rank 0/128} MD step = 88900 step time: 00:00:00.346884 Performance: 26.282 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:29:37,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 50.16 -32729 5497.6 -38227 -38227 0.00020954 0.00026668 0.00022858 1.2052e+05 2024-05-08 10:30:08,407 INFO [main.py:798]
{rank 0/128} MD step = 89000 step time: 00:00:00.384318 Performance: 26.284 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:30:21,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 49.739 -32642 5451.4 -38094 -38094 0.00015239 0.00027621 0.00043812 1.2069e+05 2024-05-08 10:31:08,519 INFO [main.py:798]
{rank 0/128} MD step = 89100 step time: 00:00:00.368310 Performance: 26.286 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:31:22,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 50.22 -32712 5504.2 -38216 -38216 0.00024763 0.00014287 0.00022858 1.2081e+05 2024-05-08 10:31:57,945 INFO [main.py:798]
{rank 0/128} MD step = 89200 step time: 00:00:00.385899 Performance: 26.294 ns/day 0.913 hours/ns 1.522 steps/s 2024-05-08 10:32:10,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 50.103 -32710 5491.4 -38201 -38201 0.00026668 0.00021906 0.00048574 1.2098e+05 2024-05-08 10:32:47,715 INFO [main.py:798]
{rank 0/128} MD step = 89300 step time: 00:00:00.321766 Performance: 26.301 ns/day 0.913 hours/ns 1.522 steps/s 2024-05-08 10:33:01,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 50.169 -32643 5498.5 -38141 -38141 0.00028573 6.667e-05 0.00032383 1.2112e+05 2024-05-08 10:33:40,776 INFO [main.py:798]
{rank 0/128} MD step = 89400 step time: 00:00:00.310935 Performance: 26.306 ns/day 0.912 hours/ns 1.522 steps/s 2024-05-08 10:33:53,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 50.035 -32672 5483.9 -38156 -38156 0.00022858 0.00019049 0.0003524 1.2127e+05 2024-05-08 10:34:31,278 INFO [main.py:798]
{rank 0/128} MD step = 89500 step time: 00:00:00.327484 Performance: 26.313 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:34:46,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 49.348 -32784 5408.6 -38192 -38192 0.00038097 0.00034288 0.00024763 1.2141e+05 2024-05-08 10:35:21,923 INFO [main.py:798]
{rank 0/128} MD step = 89600 step time: 00:00:00.296643 Performance: 26.320 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:35:34,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 50.076 -32720 5488.4 -38209 -38209 0.00022858 0.00018334 0.00034288 1.2156e+05 2024-05-08 10:36:14,787 INFO [main.py:798]
{rank 0/128} MD step = 89700 step time: 00:00:00.291187 Performance: 26.326 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:36:28,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 49.727 -32719 5450.1 -38169 -38169 0.00021906 0.00024763 0.00040955 1.2171e+05 2024-05-08 10:37:10,053 INFO [main.py:798]
{rank 0/128} MD step = 89800 step time: 00:00:00.391382 Performance: 26.330 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:37:23,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 49.119 -32740 5383.5 -38123 -38123 0.00015239 0.00016191 0.00022858 1.2186e+05 2024-05-08 10:38:04,924 INFO [main.py:798]
{rank 0/128} MD step = 89900 step time: 00:00:00.374027 Performance: 26.335 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:38:18,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 50.084 -32738 5489.3 -38227 -38227 0.00025716 0.00024763 0.00026668 1.2197e+05 2024-05-08 10:38:57,865 INFO [main.py:798]
{rank 0/128} MD step = 90000 step time: 00:00:00.382042 Performance: 26.341 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:39:12,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 49.537 -32724 5429.3 -38153 -38153 0.00023811 0.00023811 0.00019049 1.2214e+05 2024-05-08 10:40:00,415 INFO [main.py:798]
{rank 0/128} MD step = 90100 step time: 00:00:00.340296 Performance: 26.342 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:40:17,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 49.743 -32692 5451.8 -38144 -38144 0.00017382 0.00019049 0.00024763 1.2228e+05 2024-05-08 10:40:48,296 INFO [main.py:798]
{rank 0/128} MD step = 90200 step time: 00:00:00.336736 Performance: 26.350 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 10:41:01,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 50.471 -32580 5531.7 -38112 -38112 0.00026668 0.00010477 0.00030478 1.2241e+05 2024-05-08 10:41:31,407 INFO [main.py:798]
{rank 0/128} MD step = 90300 step time: 00:00:00.273250 Performance: 26.360 ns/day 0.910 hours/ns 1.525 steps/s 2024-05-08 10:41:41,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 50.197 -32630 5501.7 -38132 -38132 0.00015715 0.00032383 0.00034288 1.2258e+05 2024-05-08 10:42:20,324 INFO [main.py:798]
{rank 0/128} MD step = 90400 step time: 00:00:00.257973 Performance: 26.367 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:42:42,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 49.887 -32743 5467.7 -38211 -38211 0.00018096 0.00022858 0.00041907 1.2271e+05 2024-05-08 10:43:18,336 INFO [main.py:798]
{rank 0/128} MD step = 90500 step time: 00:00:00.278358 Performance: 26.371 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:43:30,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 50.231 -32591 5505.4 -38096 -38096 0.00040002 0.00013334 0.00038097 1.2288e+05 2024-05-08 10:44:10,864 INFO [main.py:798]
{rank 0/128} MD step = 90600 step time: 00:00:00.359566 Performance: 26.377 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:44:25,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 49.893 -32769 5468.4 -38237 -38237 0.00026668 0.00017144 0.00030478 1.2302e+05 2024-05-08 10:44:58,693 INFO [main.py:798]
{rank 0/128} MD step = 90700 step time: 00:00:00.338869 Performance: 26.384 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 10:45:10,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 50.988 -32595 5588.3 -38183 -38183 0.00022858 0.00017144 0.00034288 1.2315e+05 2024-05-08 10:45:48,281 INFO [main.py:798]
{rank 0/128} MD step = 90800 step time: 00:00:00.355049 Performance: 26.391 ns/day 0.909 hours/ns 1.527 steps/s 2024-05-08 10:45:58,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 50.466 -32642 5531.1 -38173 -38173 0.00021906 0.00025716 0.00041907 1.2332e+05 2024-05-08 10:46:35,054 INFO [main.py:798]
{rank 0/128} MD step = 90900 step time: 00:00:00.396149 Performance: 26.400 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:46:46,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 50.002 -32651 5480.3 -38131 -38131 0.00032383 0.00034288 0.0003024 1.2348e+05 2024-05-08 10:47:18,654 INFO [main.py:798]
{rank 0/128} MD step = 91000 step time: 00:00:00.346657 Performance: 26.409 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:47:31,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 50.725 -32619 5559.5 -38178 -38178 0.00022858 0.00034288 0.00020954 1.2359e+05 2024-05-08 10:48:28,865 INFO [main.py:798]
{rank 0/128} MD step = 91100 step time: 00:00:00.332342 Performance: 26.407 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:48:40,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 50.395 -32657 5523.3 -38180 -38180 0.00015239 0.00011429 0.00040002 1.2377e+05 2024-05-08 10:49:17,061 INFO [main.py:798]
{rank 0/128} MD step = 91200 step time: 00:00:00.338416 Performance: 26.415 ns/day 0.909 hours/ns 1.529 steps/s 2024-05-08 10:49:28,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 49.878 -32701 5466.7 -38168 -38168 0.00030478 0.00011429 0.00034288 1.239e+05 2024-05-08 10:50:03,581 INFO [main.py:798]
{rank 0/128} MD step = 91300 step time: 00:00:00.374536 Performance: 26.423 ns/day 0.908 hours/ns 1.529 steps/s 2024-05-08 10:50:18,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 50.354 -32646 5518.8 -38164 -38164 0.00015239 0.00030478 0.00040002 1.2404e+05 2024-05-08 10:50:52,548 INFO [main.py:798]
{rank 0/128} MD step = 91400 step time: 00:00:00.356913 Performance: 26.431 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 10:51:05,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 50.117 -32713 5492.9 -38205 -38205 0.00026668 0.00020001 0.00024763 1.2418e+05 2024-05-08 10:51:38,080 INFO [main.py:798]
{rank 0/128} MD step = 91500 step time: 00:00:00.434779 Performance: 26.439 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 10:52:01,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 49.982 -32739 5478.1 -38217 -38217 0.00027621 7.6195e-05 0.00034288 1.2432e+05 2024-05-08 10:52:33,896 INFO [main.py:798]
{rank 0/128} MD step = 91600 step time: 00:00:00.360832 Performance: 26.444 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 10:52:50,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 50.131 -32584 5494.4 -38078 -38078 0.00023811 0.00017144 0.00022858 1.2451e+05 2024-05-08 10:53:23,152 INFO [main.py:798]
{rank 0/128} MD step = 91700 step time: 00:00:00.325564 Performance: 26.451 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 10:53:33,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 49.849 -32626 5463.5 -38090 -38090 0.00017144 0.00013334 0.00032383 1.2464e+05 2024-05-08 10:54:07,068 INFO [main.py:798]
{rank 0/128} MD step = 91800 step time: 00:00:00.360728 Performance: 26.460 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 10:54:14,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 50.579 -32724 5543.6 -38267 -38267 0.00021906 0.00015239 0.00020954 1.2476e+05 2024-05-08 10:54:51,396 INFO [main.py:798]
{rank 0/128} MD step = 91900 step time: 00:00:00.362123 Performance: 26.469 ns/day 0.907 hours/ns 1.532 steps/s 2024-05-08 10:55:03,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 49.838 -32687 5462.3 -38149 -38149 0.00020954 0.00015239 0.0002143 1.2492e+05 2024-05-08 10:55:36,245 INFO [main.py:798]
{rank 0/128} MD step = 92000 step time: 00:00:00.325958 Performance: 26.478 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-08 10:55:47,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 50.744 -32591 5561.6 -38153 -38153 0.00030478 0.00024763 0.00038097 1.2506e+05 2024-05-08 10:56:22,334 INFO [main.py:798]
{rank 0/128} MD step = 92100 step time: 00:00:00.339318 Performance: 26.487 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:56:33,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 50.198 -32579 5501.7 -38081 -38081 0.00022858 0.00011429 0.00041907 1.2519e+05 2024-05-08 10:57:08,417 INFO [main.py:798]
{rank 0/128} MD step = 92200 step time: 00:00:00.382992 Performance: 26.495 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:57:19,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 49.651 -32595 5441.9 -38037 -38037 0.00017144 0.00017144 0.00032383 1.2536e+05 2024-05-08 10:58:07,732 INFO [main.py:798]
{rank 0/128} MD step = 92300 step time: 00:00:00.380077 Performance: 26.498 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:58:19,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 50.186 -32776 5500.5 -38277 -38277 0.00026668 0.00023811 0.00045479 1.2546e+05 2024-05-08 10:58:51,272 INFO [main.py:798]
{rank 0/128} MD step = 92400 step time: 00:00:00.354452 Performance: 26.507 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 10:59:02,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 49.75 -32769 5452.7 -38221 -38221 0.00020001 0.00019049 0.00026668 1.2562e+05 2024-05-08 10:59:37,778 INFO [main.py:798]
{rank 0/128} MD step = 92500 step time: 00:00:00.312139 Performance: 26.516 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 11:00:01,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 48.848 -32724 5353.8 -38078 -38078 0.00016191 0.00038097 0.00032383 1.2575e+05 2024-05-08 11:00:38,572 INFO [main.py:798]
{rank 0/128} MD step = 92600 step time: 00:00:00.340341 Performance: 26.518 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 11:00:49,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 50.542 -32472 5539.5 -38011 -38011 0.00020954 0.00017144 0.00040002 1.2591e+05 2024-05-08 11:01:24,119 INFO [main.py:798]
{rank 0/128} MD step = 92700 step time: 00:00:00.415212 Performance: 26.526 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 11:01:36,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 49.771 -32649 5455 -38104 -38104 0.00036193 0.00026668 0.00038097 1.2604e+05 2024-05-08 11:02:08,947 INFO [main.py:798]
{rank 0/128} MD step = 92800 step time: 00:00:00.405141 Performance: 26.535 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 11:02:19,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 50.432 -32607 5527.4 -38134 -38134 0.00017144 0.00020954 0.00026668 1.2617e+05 2024-05-08 11:02:53,959 INFO [main.py:798]
{rank 0/128} MD step = 92900 step time: 00:00:00.391884 Performance: 26.544 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 11:03:08,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 48.976 -32678 5367.8 -38045 -38045 0.00041907 0.00026668 0.0003905 1.2633e+05 2024-05-08 11:03:43,908 INFO [main.py:798]
{rank 0/128} MD step = 93000 step time: 00:00:00.447643 Performance: 26.551 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 11:03:55,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 49.794 -32711 5457.5 -38168 -38168 0.00018096 0.00029525 0.00024049 1.2644e+05 2024-05-08 11:04:30,081 INFO [main.py:798]
{rank 0/128} MD step = 93100 step time: 00:00:00.281544 Performance: 26.559 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-08 11:04:44,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 50.129 -32740 5494.2 -38234 -38234 0.00026668 0.00020954 0.00030478 1.2658e+05 2024-05-08 11:05:20,278 INFO [main.py:798]
{rank 0/128} MD step = 93200 step time: 00:00:00.344605 Performance: 26.565 ns/day 0.903 hours/ns 1.537 steps/s 2024-05-08 11:05:31,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 49.195 -32691 5391.8 -38083 -38083 0.00025716 0.00020477 0.00027144 1.2675e+05 2024-05-08 11:06:06,381 INFO [main.py:798]
{rank 0/128} MD step = 93300 step time: 00:00:00.405498 Performance: 26.574 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 11:06:17,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 50.599 -32537 5545.7 -38082 -38082 0.00019049 0.00013334 0.00032383 1.2692e+05 2024-05-08 11:06:49,969 INFO [main.py:798]
{rank 0/128} MD step = 93400 step time: 00:00:00.352534 Performance: 26.583 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 11:07:13,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 49.443 -32873 5419 -38292 -38292 0.00010953 0.00022858 0.00030954 1.2703e+05 2024-05-08 11:07:46,233 INFO [main.py:798]
{rank 0/128} MD step = 93500 step time: 00:00:00.311508 Performance: 26.587 ns/day 0.903 hours/ns 1.539 steps/s 2024-05-08 11:08:04,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 49.939 -32610 5473.4 -38083 -38083 0.00019049 0.00017144 0.0003143 1.272e+05 2024-05-08 11:08:39,724 INFO [main.py:798]
{rank 0/128} MD step = 93600 step time: 00:00:00.298758 Performance: 26.592 ns/day 0.903 hours/ns 1.539 steps/s 2024-05-08 11:08:51,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 50.465 -32668 5531.1 -38199 -38199 0.00020954 0.00023811 0.00026192 1.2733e+05 2024-05-08 11:09:26,944 INFO [main.py:798]
{rank 0/128} MD step = 93700 step time: 00:00:00.289393 Performance: 26.600 ns/day 0.902 hours/ns 1.539 steps/s 2024-05-08 11:09:40,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 50.269 -32668 5509.5 -38178 -38178 0.00036193 0.00038097 0.00020954 1.2747e+05 2024-05-08 11:10:16,510 INFO [main.py:798]
{rank 0/128} MD step = 93800 step time: 00:00:00.276156 Performance: 26.606 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 11:10:28,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 50.231 -32760 5505.4 -38265 -38265 0.00030478 0.00020001 0.00037145 1.2764e+05 2024-05-08 11:11:04,457 INFO [main.py:798]
{rank 0/128} MD step = 93900 step time: 00:00:00.294810 Performance: 26.614 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 11:11:19,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 49.521 -32770 5427.6 -38197 -38197 0.00013334 0.00029049 0.0001762 1.2779e+05 2024-05-08 11:11:55,590 INFO [main.py:798]
{rank 0/128} MD step = 94000 step time: 00:00:00.281334 Performance: 26.620 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 11:12:06,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 50.05 -32649 5485.6 -38134 -38134 0.00025716 0.00024763 0.00022382 1.2793e+05 2024-05-08 11:12:44,418 INFO [main.py:798]
{rank 0/128} MD step = 94100 step time: 00:00:00.390954 Performance: 26.627 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 11:12:58,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 49.683 -32662 5445.3 -38108 -38108 0.00013334 0.00019049 0.00026668 1.2809e+05 2024-05-08 11:13:32,929 INFO [main.py:798]
{rank 0/128} MD step = 94200 step time: 00:00:00.277846 Performance: 26.634 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 11:13:43,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 50.185 -32677 5500.4 -38177 -38177 0.00019049 0.00028097 0.00049527 1.2822e+05 2024-05-08 11:14:22,073 INFO [main.py:798]
{rank 0/128} MD step = 94300 step time: 00:00:00.339490 Performance: 26.641 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 11:14:33,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 50.284 -32587 5511.2 -38098 -38098 0.00026668 0.00030478 0.00046669 1.2837e+05 2024-05-08 11:15:10,477 INFO [main.py:798]
{rank 0/128} MD step = 94400 step time: 00:00:00.299231 Performance: 26.648 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 11:15:25,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 50.298 -32716 5512.7 -38229 -38229 0.00020954 0.00023811 0.00038097 1.2851e+05 2024-05-08 11:16:01,441 INFO [main.py:798]
{rank 0/128} MD step = 94500 step time: 00:00:00.430386 Performance: 26.654 ns/day 0.900 hours/ns 1.542 steps/s 2024-05-08 11:16:12,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 50.566 -32557 5542.1 -38099 -38099 0.00019049 0.00023335 0.00025716 1.2868e+05 2024-05-08 11:16:45,345 INFO [main.py:798]
{rank 0/128} MD step = 94600 step time: 00:00:00.389647 Performance: 26.663 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 11:16:55,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 49.777 -32736 5455.6 -38192 -38192 0.00029049 0.00028573 0.00030478 1.288e+05 2024-05-08 11:17:33,662 INFO [main.py:798]
{rank 0/128} MD step = 94700 step time: 00:00:00.343475 Performance: 26.670 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 11:17:42,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 49.829 -32717 5461.3 -38179 -38179 0.0002524 0.00016191 0.00017144 1.2897e+05 2024-05-08 11:18:20,507 INFO [main.py:798]
{rank 0/128} MD step = 94800 step time: 00:00:00.383154 Performance: 26.678 ns/day 0.900 hours/ns 1.544 steps/s 2024-05-08 11:18:31,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 50.062 -32622 5486.8 -38109 -38109 0.00026668 0.00028573 0.00038097 1.2912e+05 2024-05-08 11:19:09,112 INFO [main.py:798]
{rank 0/128} MD step = 94900 step time: 00:00:00.369417 Performance: 26.685 ns/day 0.899 hours/ns 1.544 steps/s 2024-05-08 11:19:20,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 49.948 -32679 5474.3 -38154 -38154 0.00014287 0.00020954 0.00034288 1.2924e+05 2024-05-08 11:19:58,109 INFO [main.py:798]
{rank 0/128} MD step = 95000 step time: 00:00:00.408338 Performance: 26.692 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 11:20:09,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 49.973 -32624 5477.1 -38101 -38101 0.00017144 0.00017144 0.00032383 1.2938e+05 2024-05-08 11:20:44,046 INFO [main.py:798]
{rank 0/128} MD step = 95100 step time: 00:00:00.420441 Performance: 26.700 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 11:20:57,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 50.022 -32794 5482.4 -38277 -38277 0.00026668 0.00027621 0.00034288 1.295e+05 2024-05-08 11:21:27,467 INFO [main.py:798]
{rank 0/128} MD step = 95200 step time: 00:00:00.288078 Performance: 26.709 ns/day 0.899 hours/ns 1.546 steps/s 2024-05-08 11:21:49,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 50.265 -32669 5509.1 -38179 -38179 5.7146e-05 0.00023811 0.00028573 1.2964e+05 2024-05-08 11:22:23,333 INFO [main.py:798]
{rank 0/128} MD step = 95300 step time: 00:00:00.377193 Performance: 26.713 ns/day 0.898 hours/ns 1.546 steps/s 2024-05-08 11:22:34,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 50.214 -32669 5503.5 -38173 -38173 0 0.00017144 0.00040002 1.2981e+05 2024-05-08 11:23:06,112 INFO [main.py:798]
{rank 0/128} MD step = 95400 step time: 00:00:00.321337 Performance: 26.723 ns/day 0.898 hours/ns 1.546 steps/s 2024-05-08 11:23:17,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 49.71 -32582 5448.3 -38031 -38031 0.00026668 0.00028573 0.00043812 1.2998e+05 2024-05-08 11:23:52,685 INFO [main.py:798]
{rank 0/128} MD step = 95500 step time: 00:00:00.288946 Performance: 26.730 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 11:24:04,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 49.594 -32612 5435.5 -38048 -38048 0.00020001 0.00027621 0.0004286 1.3009e+05 2024-05-08 11:24:36,554 INFO [main.py:798]
{rank 0/128} MD step = 95600 step time: 00:00:00.370068 Performance: 26.739 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 11:24:48,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 50.484 -32508 5533.1 -38041 -38041 0.00030478 0.00019049 0.00036193 1.3024e+05 2024-05-08 11:25:24,738 INFO [main.py:798]
{rank 0/128} MD step = 95700 step time: 00:00:00.336321 Performance: 26.747 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 11:25:36,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 50.782 -32526 5565.7 -38092 -38092 0.00022858 9.5243e-05 0.00017144 1.3039e+05 2024-05-08 11:26:13,747 INFO [main.py:798]
{rank 0/128} MD step = 95800 step time: 00:00:00.778601 Performance: 26.753 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 11:26:23,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 49.865 -32558 5465.3 -38024 -38024 0.00013334 0.00030478 0.00038097 1.3054e+05 2024-05-08 11:26:57,352 INFO [main.py:798]
{rank 0/128} MD step = 95900 step time: 00:00:00.339314 Performance: 26.762 ns/day 0.897 hours/ns 1.549 steps/s 2024-05-08 11:27:08,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 50.374 -32545 5521 -38066 -38066 0.00021906 0.00012382 0.0003143 1.3068e+05 2024-05-08 11:27:43,454 INFO [main.py:798]
{rank 0/128} MD step = 96000 step time: 00:00:00.354462 Performance: 26.770 ns/day 0.897 hours/ns 1.549 steps/s 2024-05-08 11:28:00,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 49.392 -32723 5413.5 -38136 -38136 0.00040002 0.00019049 0.00050003 1.308e+05 2024-05-08 11:28:29,537 INFO [main.py:798]
{rank 0/128} MD step = 96100 step time: 00:00:00.313262 Performance: 26.778 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 11:28:46,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 50.589 -32581 5544.7 -38126 -38126 0.00017144 0.00018572 0.00045717 1.3093e+05 2024-05-08 11:29:20,413 INFO [main.py:798]
{rank 0/128} MD step = 96200 step time: 00:00:00.362401 Performance: 26.784 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 11:29:32,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 50.604 -32495 5546.3 -38041 -38041 7.6195e-05 0.00019049 0.00030478 1.311e+05 2024-05-08 11:30:04,582 INFO [main.py:798]
{rank 0/128} MD step = 96300 step time: 00:00:00.356482 Performance: 26.793 ns/day 0.896 hours/ns 1.551 steps/s 2024-05-08 11:30:18,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 50.654 -32418 5551.8 -37970 -37970 0.00022858 0.00025716 0.00032383 1.3126e+05 2024-05-08 11:30:53,739 INFO [main.py:798]
{rank 0/128} MD step = 96400 step time: 00:00:00.347988 Performance: 26.800 ns/day 0.896 hours/ns 1.551 steps/s 2024-05-08 11:31:04,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 49.727 -32565 5450.2 -38015 -38015 0.00026192 0.00020954 0.00038097 1.3141e+05 2024-05-08 11:31:36,337 INFO [main.py:798]
{rank 0/128} MD step = 96500 step time: 00:00:00.286710 Performance: 26.809 ns/day 0.895 hours/ns 1.551 steps/s 2024-05-08 11:31:51,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 50.049 -32584 5485.4 -38069 -38069 0.00029525 0.00016191 0.00036193 1.3157e+05 2024-05-08 11:32:27,833 INFO [main.py:798]
{rank 0/128} MD step = 96600 step time: 00:00:00.400312 Performance: 26.815 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 11:32:41,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 50.269 -32455 5509.5 -37964 -37964 0.00015239 0.00027382 0.00047622 1.3172e+05 2024-05-08 11:33:13,089 INFO [main.py:798]
{rank 0/128} MD step = 96700 step time: 00:00:00.335317 Performance: 26.823 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 11:33:24,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 49.665 -32551 5443.3 -37995 -37995 0.00023335 0.00022858 0.00037145 1.3188e+05 2024-05-08 11:33:59,747 INFO [main.py:798]
{rank 0/128} MD step = 96800 step time: 00:00:00.333634 Performance: 26.831 ns/day 0.895 hours/ns 1.553 steps/s 2024-05-08 11:34:11,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 50.027 -32619 5483.1 -38102 -38102 7.6195e-05 0.00035954 0.00021906 1.32e+05 2024-05-08 11:34:44,214 INFO [main.py:798]
{rank 0/128} MD step = 96900 step time: 00:00:00.334882 Performance: 26.839 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-08 11:34:56,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 49.757 -32622 5453.4 -38075 -38075 0.00020001 0.00017144 0.00030478 1.3217e+05 2024-05-08 11:35:32,437 INFO [main.py:798]
{rank 0/128} MD step = 97000 step time: 00:00:00.349206 Performance: 26.846 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:35:43,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 50.24 -32637 5506.4 -38143 -38143 0.00010477 0.00025478 0.00040002 1.323e+05 2024-05-08 11:36:18,489 INFO [main.py:798]
{rank 0/128} MD step = 97100 step time: 00:00:00.308187 Performance: 26.854 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:36:30,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 50.742 -32584 5561.4 -38145 -38145 0.00027621 0.00017144 0.00038097 1.3244e+05 2024-05-08 11:37:06,386 INFO [main.py:798]
{rank 0/128} MD step = 97200 step time: 00:00:00.325694 Performance: 26.861 ns/day 0.893 hours/ns 1.554 steps/s 2024-05-08 11:37:34,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 50.038 -32582 5484.3 -38066 -38066 0.00016668 0.00032383 0.00033811 1.326e+05 2024-05-08 11:38:09,001 INFO [main.py:798]
{rank 0/128} MD step = 97300 step time: 00:00:00.360432 Performance: 26.862 ns/day 0.893 hours/ns 1.554 steps/s 2024-05-08 11:38:23,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 49.547 -32586 5430.4 -38017 -38017 0.00026668 0.00025716 0.00024763 1.3278e+05 2024-05-08 11:38:55,385 INFO [main.py:798]
{rank 0/128} MD step = 97400 step time: 00:00:00.368404 Performance: 26.869 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:39:21,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 50.786 -32577 5566.2 -38144 -38144 0.00022858 0.00025716 0.0004286 1.3293e+05 2024-05-08 11:39:58,041 INFO [main.py:798]
{rank 0/128} MD step = 97500 step time: 00:00:00.379827 Performance: 26.870 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:40:10,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 49.816 -32595 5459.9 -38055 -38055 0.00030478 0.00022858 0.00049527 1.3307e+05 2024-05-08 11:40:45,001 INFO [main.py:798]
{rank 0/128} MD step = 97600 step time: 00:00:00.359852 Performance: 26.878 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:40:59,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 50.116 -32463 5492.7 -37956 -37956 0.00020001 0.00019049 0.00038097 1.3324e+05 2024-05-08 11:41:35,995 INFO [main.py:798]
{rank 0/128} MD step = 97700 step time: 00:00:00.326009 Performance: 26.883 ns/day 0.893 hours/ns 1.556 steps/s 2024-05-08 11:41:49,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 49.852 -32547 5463.8 -38011 -38011 0.00019049 0.00018096 0.00026668 1.3336e+05 2024-05-08 11:42:24,324 INFO [main.py:798]
{rank 0/128} MD step = 97800 step time: 00:00:00.284416 Performance: 26.890 ns/day 0.893 hours/ns 1.556 steps/s 2024-05-08 11:42:34,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 49.944 -32668 5473.9 -38142 -38142 0.00034288 0.00013334 0.00030478 1.3348e+05 2024-05-08 11:43:13,188 INFO [main.py:798]
{rank 0/128} MD step = 97900 step time: 00:00:00.351598 Performance: 26.897 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:43:25,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 49.493 -32592 5424.5 -38017 -38017 0.00038097 0.00026668 0.00040002 1.3367e+05 2024-05-08 11:44:01,933 INFO [main.py:798]
{rank 0/128} MD step = 98000 step time: 00:00:00.335779 Performance: 26.903 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:44:12,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 50.229 -32674 5505.2 -38179 -38179 0.00030478 0.00025716 0.00017144 1.3377e+05 2024-05-08 11:44:49,957 INFO [main.py:798]
{rank 0/128} MD step = 98100 step time: 00:00:00.306118 Performance: 26.910 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:45:02,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 49.496 -32623 5424.8 -38047 -38047 0.00022858 0.00026668 0.00038097 1.3394e+05 2024-05-08 11:45:39,326 INFO [main.py:798]
{rank 0/128} MD step = 98200 step time: 00:00:00.376070 Performance: 26.917 ns/day 0.892 hours/ns 1.558 steps/s 2024-05-08 11:45:50,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 50.63 -32752 5549.2 -38301 -38301 0.00024763 0.00028573 0.00044764 1.3402e+05 2024-05-08 11:46:24,476 INFO [main.py:798]
{rank 0/128} MD step = 98300 step time: 00:00:00.390310 Performance: 26.925 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-08 11:46:37,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 49.745 -32730 5452.1 -38182 -38182 0.00014287 0.0001762 0.00046669 1.342e+05 2024-05-08 11:47:18,776 INFO [main.py:798]
{rank 0/128} MD step = 98400 step time: 00:00:00.376725 Performance: 26.929 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-08 11:47:32,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 49.768 -32732 5454.6 -38187 -38187 0.00030478 0.00015715 0.00020954 1.3437e+05 2024-05-08 11:48:06,029 INFO [main.py:798]
{rank 0/128} MD step = 98500 step time: 00:00:00.309852 Performance: 26.936 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 11:48:16,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 49.289 -32727 5402.1 -38129 -38129 0.00021906 0.00019049 0.00026668 1.3453e+05 2024-05-08 11:48:52,124 INFO [main.py:798]
{rank 0/128} MD step = 98600 step time: 00:00:00.330437 Performance: 26.944 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 11:49:03,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 49.732 -32622 5450.6 -38072 -38072 0.00017144 0.00021906 0.0004286 1.3472e+05 2024-05-08 11:49:38,884 INFO [main.py:798]
{rank 0/128} MD step = 98700 step time: 00:00:00.305292 Performance: 26.951 ns/day 0.891 hours/ns 1.560 steps/s 2024-05-08 11:49:51,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 50.387 -32618 5522.5 -38140 -38140 0.00022858 0.00022858 0.00031907 1.3482e+05 2024-05-08 11:50:28,697 INFO [main.py:798]
{rank 0/128} MD step = 98800 step time: 00:00:00.300451 Performance: 26.957 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:50:55,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 49.353 -32746 5409.2 -38155 -38155 9.5243e-05 0.00032383 0.00036193 1.3496e+05 2024-05-08 11:51:31,309 INFO [main.py:798]
{rank 0/128} MD step = 98900 step time: 00:00:00.314054 Performance: 26.958 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:51:56,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 49.984 -32682 5478.3 -38160 -38160 0.0001381 0.00030002 0.00038097 1.351e+05 2024-05-08 11:52:33,772 INFO [main.py:798]
{rank 0/128} MD step = 99000 step time: 00:00:00.340982 Performance: 26.959 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:53:05,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 49.249 -32637 5397.7 -38035 -38035 0.00018572 0.00014287 0.00032383 1.3527e+05 2024-05-08 11:53:41,750 INFO [main.py:798]
{rank 0/128} MD step = 99100 step time: 00:00:00.353773 Performance: 26.957 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:53:52,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 50.28 -32636 5510.8 -38147 -38147 0.00026668 0.00019049 0.00030478 1.3541e+05 2024-05-08 11:54:28,822 INFO [main.py:798]
{rank 0/128} MD step = 99200 step time: 00:00:00.391513 Performance: 26.964 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:54:40,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 49.431 -32579 5417.7 -37996 -37996 0.00026668 0.00021906 0.00038097 1.3557e+05 2024-05-08 11:55:13,986 INFO [main.py:798]
{rank 0/128} MD step = 99300 step time: 00:00:00.334956 Performance: 26.972 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 11:55:26,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 49.813 -32581 5459.5 -38041 -38041 0.00024763 0.00015239 0.00034288 1.357e+05 2024-05-08 11:56:01,716 INFO [main.py:798]
{rank 0/128} MD step = 99400 step time: 00:00:00.333707 Performance: 26.979 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 11:56:12,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 50.32 -32588 5515.2 -38103 -38103 0.00026668 9.5243e-05 0.00026192 1.3585e+05 2024-05-08 11:56:47,744 INFO [main.py:798]
{rank 0/128} MD step = 99500 step time: 00:00:00.319738 Performance: 26.987 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 11:57:00,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 49.834 -32679 5461.8 -38141 -38141 0.00016191 0.00017144 0.00026668 1.36e+05 2024-05-08 11:57:39,207 INFO [main.py:798]
{rank 0/128} MD step = 99600 step time: 00:00:00.399746 Performance: 26.992 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 11:57:48,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 49.871 -32554 5465.9 -38020 -38020 0.00015239 0.00026668 0.00031907 1.3613e+05 2024-05-08 11:58:28,454 INFO [main.py:798]
{rank 0/128} MD step = 99700 step time: 00:00:00.404498 Performance: 26.998 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 11:58:39,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 49.923 -32623 5471.6 -38094 -38094 5.7146e-05 0.00018096 0.0004286 1.3628e+05 2024-05-08 11:59:14,400 INFO [main.py:798]
{rank 0/128} MD step = 99800 step time: 00:00:00.338746 Performance: 27.006 ns/day 0.889 hours/ns 1.563 steps/s 2024-05-08 11:59:29,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 49.366 -32715 5410.6 -38126 -38126 0.00025716 7.6195e-05 0.00024287 1.3643e+05 2024-05-08 11:59:59,982 INFO [main.py:798]
{rank 0/128} MD step = 99900 step time: 00:00:00.302506 Performance: 27.014 ns/day 0.888 hours/ns 1.563 steps/s 2024-05-08 12:00:15,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 49.726 -32670 5450 -38120 -38120 0.00024763 3.8097e-05 0.00037145 1.3656e+05 2024-05-08 12:00:48,689 INFO [main.py:798]
{rank 0/128} MD step = 100000 step time: 00:00:00.344031 Performance: 27.020 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 12:01:13,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 49.837 -32604 5462.2 -38067 -38067 0.00026668 0.00022858 0.00034764 1.3672e+05 2024-05-08 12:01:52,220 INFO [main.py:798]
{rank 0/128} MD step = 100100 step time: 00:00:00.382932 Performance: 27.020 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 12:02:05,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 50.065 -32675 5487.2 -38162 -38162 0.00012382 0.00038097 0.00030954 1.3685e+05 2024-05-08 12:02:40,960 INFO [main.py:798]
{rank 0/128} MD step = 100200 step time: 00:00:00.366424 Performance: 27.027 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 12:02:52,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 50.411 -32684 5525.1 -38209 -38209 0.00023811 0.00017144 0.00028573 1.3698e+05 2024-05-08 12:03:27,627 INFO [main.py:798]
{rank 0/128} MD step = 100300 step time: 00:00:00.332297 Performance: 27.034 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 12:03:39,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 49.942 -32629 5473.7 -38103 -38103 0.00026668 0.00023335 0.00028573 1.3718e+05 2024-05-08 12:04:11,259 INFO [main.py:798]
{rank 0/128} MD step = 100400 step time: 00:00:00.326763 Performance: 27.043 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-08 12:04:33,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 50.132 -32693 5494.5 -38188 -38188 0.00029049 6.1908e-05 0.00026668 1.3732e+05 2024-05-08 12:05:08,358 INFO [main.py:798]
{rank 0/128} MD step = 100500 step time: 00:00:00.342692 Performance: 27.045 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-08 12:05:21,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 50.563 -32575 5541.7 -38117 -38117 0.00017144 9.5243e-05 0.00046193 1.3748e+05 2024-05-08 12:05:56,220 INFO [main.py:798]
{rank 0/128} MD step = 100600 step time: 00:00:00.343501 Performance: 27.052 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:06:06,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 50.06 -32580 5486.6 -38066 -38066 0.00013334 0.00017144 0.00032383 1.3766e+05 2024-05-08 12:06:39,834 INFO [main.py:798]
{rank 0/128} MD step = 100700 step time: 00:00:00.338249 Performance: 27.061 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:06:52,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 49.632 -32666 5439.7 -38105 -38105 0.00026668 0.00011429 0.00030954 1.3782e+05 2024-05-08 12:07:28,008 INFO [main.py:798]
{rank 0/128} MD step = 100800 step time: 00:00:00.394056 Performance: 27.067 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:07:39,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 50.523 -32570 5537.4 -38108 -38108 0.00026192 0.0002524 0.00036193 1.3796e+05 2024-05-08 12:08:14,967 INFO [main.py:798]
{rank 0/128} MD step = 100900 step time: 00:00:00.364206 Performance: 27.074 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:08:35,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 50.03 -32658 5483.3 -38141 -38141 0.00016191 0.0002143 0.00028573 1.3811e+05 2024-05-08 12:09:11,608 INFO [main.py:798]
{rank 0/128} MD step = 101000 step time: 00:00:00.394693 Performance: 27.077 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:09:23,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 49.324 -32575 5406 -37981 -37981 0.00015239 6.667e-05 0.00030954 1.3827e+05 2024-05-08 12:09:57,049 INFO [main.py:798]
{rank 0/128} MD step = 101100 step time: 00:00:00.308913 Performance: 27.085 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:10:08,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 50.423 -32609 5526.4 -38135 -38135 0.00017144 0.00019049 0.00034288 1.3841e+05 2024-05-08 12:10:44,351 INFO [main.py:798]
{rank 0/128} MD step = 101200 step time: 00:00:00.379558 Performance: 27.092 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 12:10:56,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 49.895 -32623 5468.6 -38091 -38091 0.00026668 0.00025716 0.00022858 1.3854e+05 2024-05-08 12:11:32,464 INFO [main.py:798]
{rank 0/128} MD step = 101300 step time: 00:00:00.319441 Performance: 27.099 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 12:11:45,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 49.946 -32490 5474.1 -37964 -37964 0.00022858 0.00026668 0.00038097 1.3871e+05 2024-05-08 12:12:19,086 INFO [main.py:798]
{rank 0/128} MD step = 101400 step time: 00:00:00.350077 Performance: 27.106 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 12:12:30,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 49.47 -32648 5421.9 -38070 -38070 0.00012858 0.00011429 0.00026668 1.3885e+05 2024-05-08 12:13:06,561 INFO [main.py:798]
{rank 0/128} MD step = 101500 step time: 00:00:00.290327 Performance: 27.113 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 12:13:17,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 50.632 -32438 5549.4 -37987 -37987 0.00020954 0.00022858 0.00034288 1.39e+05 2024-05-08 12:13:53,439 INFO [main.py:798]
{rank 0/128} MD step = 101600 step time: 00:00:00.347250 Performance: 27.120 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 12:14:03,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 50.068 -32605 5487.5 -38092 -38092 0.00028573 0.00015239 0.00032383 1.3911e+05 2024-05-08 12:14:40,567 INFO [main.py:798]
{rank 0/128} MD step = 101700 step time: 00:00:00.402257 Performance: 27.127 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 12:14:52,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 50.033 -32708 5483.7 -38192 -38192 0.00026668 0.00013334 0.00038097 1.3925e+05 2024-05-08 12:15:30,309 INFO [main.py:798]
{rank 0/128} MD step = 101800 step time: 00:00:00.380154 Performance: 27.132 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 12:15:48,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 50.248 -32555 5507.2 -38062 -38062 0.00023811 7.6195e-05 0.00041907 1.3943e+05 2024-05-08 12:16:25,367 INFO [main.py:798]
{rank 0/128} MD step = 101900 step time: 00:00:00.300393 Performance: 27.136 ns/day 0.884 hours/ns 1.570 steps/s 2024-05-08 12:16:36,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 49.339 -32685 5407.6 -38093 -38093 0.00013334 0.00019049 0.0003905 1.3956e+05 2024-05-08 12:17:11,379 INFO [main.py:798]
{rank 0/128} MD step = 102000 step time: 00:00:00.342652 Performance: 27.143 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 12:17:30,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 49.609 -32715 5437.2 -38152 -38152 0.00017144 0.00017144 0.00043812 1.397e+05 2024-05-08 12:18:00,862 INFO [main.py:798]
{rank 0/128} MD step = 102100 step time: 00:00:00.291242 Performance: 27.149 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 12:18:12,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 50.537 -32506 5538.9 -38045 -38045 0.00029525 0.00025716 0.00032383 1.3983e+05 2024-05-08 12:18:49,716 INFO [main.py:798]
{rank 0/128} MD step = 102200 step time: 00:00:00.346934 Performance: 27.156 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-08 12:19:02,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 49.729 -32647 5450.4 -38097 -38097 0.00024763 0.00020954 0.00038097 1.3999e+05 2024-05-08 12:19:37,732 INFO [main.py:798]
{rank 0/128} MD step = 102300 step time: 00:00:00.389174 Performance: 27.162 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-08 12:19:47,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 49.714 -32647 5448.7 -38096 -38096 0.00015239 0.00015239 0.00041907 1.4011e+05 2024-05-08 12:20:23,086 INFO [main.py:798]
{rank 0/128} MD step = 102400 step time: 00:00:00.327550 Performance: 27.170 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-08 12:20:36,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 49.759 -32657 5453.7 -38111 -38111 0.00014287 3.8097e-05 0.00031907 1.4025e+05 2024-05-08 12:21:14,059 INFO [main.py:798]
{rank 0/128} MD step = 102500 step time: 00:00:00.303304 Performance: 27.175 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:21:31,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 50.214 -32546 5503.5 -38049 -38049 0.00022858 0.00013334 0.00032383 1.4041e+05 2024-05-08 12:22:09,493 INFO [main.py:798]
{rank 0/128} MD step = 102600 step time: 00:00:00.288688 Performance: 27.178 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:22:20,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 50.012 -32663 5481.4 -38145 -38145 0.00018096 0.00023811 0.00029525 1.4057e+05 2024-05-08 12:22:58,426 INFO [main.py:798]
{rank 0/128} MD step = 102700 step time: 00:00:00.379091 Performance: 27.184 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:23:09,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 49.863 -32666 5465 -38131 -38131 0.00030478 0.00024763 0.00024763 1.407e+05 2024-05-08 12:23:47,476 INFO [main.py:798]
{rank 0/128} MD step = 102800 step time: 00:00:00.344008 Performance: 27.190 ns/day 0.883 hours/ns 1.574 steps/s 2024-05-08 12:23:59,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 49.588 -32667 5434.9 -38102 -38102 0.00019049 0.00019049 0.00030478 1.4084e+05 2024-05-08 12:24:36,281 INFO [main.py:798]
{rank 0/128} MD step = 102900 step time: 00:00:00.369387 Performance: 27.197 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 12:24:49,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 50.006 -32576 5480.7 -38057 -38057 9.0481e-05 0.00013334 0.00041907 1.4102e+05 2024-05-08 12:25:30,473 INFO [main.py:798]
{rank 0/128} MD step = 103000 step time: 00:00:00.332149 Performance: 27.200 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 12:25:41,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 50.064 -32549 5487.1 -38037 -38037 0.00030478 0.00020477 0.00030478 1.4117e+05 2024-05-08 12:26:17,607 INFO [main.py:798]
{rank 0/128} MD step = 103100 step time: 00:00:00.359904 Performance: 27.207 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 12:26:28,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 50.389 -32545 5522.7 -38067 -38067 0.00024763 0.00011429 0.00044764 1.4133e+05 2024-05-08 12:27:03,825 INFO [main.py:798]
{rank 0/128} MD step = 103200 step time: 00:00:00.358387 Performance: 27.214 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 12:27:25,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 50.303 -32504 5513.3 -38017 -38017 8.0957e-05 0.00015239 0.00030478 1.4148e+05 2024-05-08 12:28:04,460 INFO [main.py:798]
{rank 0/128} MD step = 103300 step time: 00:00:00.403366 Performance: 27.216 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 12:28:12,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 49.464 -32782 5421.4 -38204 -38204 0.00024763 0.00027621 0.00037859 1.416e+05 2024-05-08 12:28:51,039 INFO [main.py:798]
{rank 0/128} MD step = 103400 step time: 00:00:00.316705 Performance: 27.223 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 12:29:04,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 49.911 -32608 5470.3 -38079 -38079 0.0002143 0.00038574 0.00032383 1.4174e+05 2024-05-08 12:29:41,628 INFO [main.py:798]
{rank 0/128} MD step = 103500 step time: 00:00:00.343723 Performance: 27.228 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 12:29:53,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 50.46 -32614 5530.5 -38145 -38145 0.00026668 0.00024763 0.00020001 1.4187e+05 2024-05-08 12:30:32,137 INFO [main.py:798]
{rank 0/128} MD step = 103600 step time: 00:00:00.365946 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 12:30:45,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 50.223 -32753 5504.5 -38258 -38258 0.00018096 0.00016191 0.00024763 1.42e+05 2024-05-08 12:31:21,078 INFO [main.py:798]
{rank 0/128} MD step = 103700 step time: 00:00:00.375731 Performance: 27.239 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 12:31:31,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 49.729 -32649 5450.4 -38100 -38100 0.00019049 0.00022382 0.00026668 1.4216e+05 2024-05-08 12:32:05,357 INFO [main.py:798]
{rank 0/128} MD step = 103800 step time: 00:00:00.398189 Performance: 27.247 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:32:18,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 49.998 -32537 5479.8 -38017 -38017 0.00022858 0.00028573 0.00036193 1.4231e+05 2024-05-08 12:32:54,247 INFO [main.py:798]
{rank 0/128} MD step = 103900 step time: 00:00:00.359710 Performance: 27.253 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:33:12,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 49.874 -32706 5466.3 -38172 -38172 0.00023811 0.00020001 0.00045717 1.4244e+05 2024-05-08 12:33:48,995 INFO [main.py:798]
{rank 0/128} MD step = 104000 step time: 00:00:00.328693 Performance: 27.257 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:34:00,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 49.978 -32569 5477.7 -38046 -38046 0.00018096 0.00017144 0.00019049 1.4259e+05 2024-05-08 12:34:33,185 INFO [main.py:798]
{rank 0/128} MD step = 104100 step time: 00:00:00.360164 Performance: 27.265 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:34:49,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 50.177 -32545 5499.4 -38044 -38044 0.00020954 0.00013334 0.00034288 1.4275e+05 2024-05-08 12:35:21,870 INFO [main.py:798]
{rank 0/128} MD step = 104200 step time: 00:00:00.354785 Performance: 27.271 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:35:33,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 49.55 -32634 5430.7 -38065 -38065 0.00011429 0.00022858 0.00036431 1.4287e+05 2024-05-08 12:36:06,576 INFO [main.py:798]
{rank 0/128} MD step = 104300 step time: 00:00:00.348126 Performance: 27.279 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-08 12:36:18,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 50.346 -32635 5518 -38153 -38153 0.00019049 0.00022858 0.00036193 1.4303e+05 2024-05-08 12:36:51,840 INFO [main.py:798]
{rank 0/128} MD step = 104400 step time: 00:00:00.332236 Performance: 27.286 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-08 12:37:07,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 49.838 -32621 5462.3 -38083 -38083 0.0002524 0.00030478 0.0004286 1.4317e+05 2024-05-08 12:37:40,603 INFO [main.py:798]
{rank 0/128} MD step = 104500 step time: 00:00:00.361913 Performance: 27.292 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-08 12:37:51,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 50.039 -32633 5484.4 -38118 -38118 0.00013334 0.00020954 0.00034288 1.4328e+05 2024-05-08 12:38:23,792 INFO [main.py:798]
{rank 0/128} MD step = 104600 step time: 00:00:00.319482 Performance: 27.300 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 12:38:34,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 50.305 -32514 5513.5 -38027 -38027 0.00018096 7.1433e-05 0.00016191 1.4345e+05 2024-05-08 12:39:10,830 INFO [main.py:798]
{rank 0/128} MD step = 104700 step time: 00:00:00.304087 Performance: 27.307 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 12:39:25,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 50.342 -32577 5517.5 -38095 -38095 0.00033811 0.00018096 0.00028573 1.4359e+05 2024-05-08 12:39:59,182 INFO [main.py:798]
{rank 0/128} MD step = 104800 step time: 00:00:00.318354 Performance: 27.313 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-08 12:40:15,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 50.477 -32598 5532.4 -38130 -38130 2.8573e-05 9.5243e-05 0.00023811 1.4374e+05 2024-05-08 12:40:48,137 INFO [main.py:798]
{rank 0/128} MD step = 104900 step time: 00:00:00.314347 Performance: 27.319 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-08 12:41:02,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 50.607 -32532 5546.6 -38078 -38078 0.00019049 3.8097e-05 0.00024763 1.4387e+05 2024-05-08 12:41:37,888 INFO [main.py:798]
{rank 0/128} MD step = 105000 step time: 00:00:00.329017 Performance: 27.325 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-08 12:41:50,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 49.538 -32714 5429.5 -38143 -38143 0.00015239 0.00010477 0.00047622 1.4403e+05 2024-05-08 12:42:27,363 INFO [main.py:798]
{rank 0/128} MD step = 105100 step time: 00:00:00.325742 Performance: 27.330 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 12:42:39,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 49.554 -32659 5431.2 -38090 -38090 0.00028573 0.00022858 0.00047622 1.4417e+05 2024-05-08 12:43:16,635 INFO [main.py:798]
{rank 0/128} MD step = 105200 step time: 00:00:00.343582 Performance: 27.336 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 12:43:28,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 49.258 -32682 5398.8 -38080 -38080 5.7146e-05 0.00023811 0.00028573 1.4433e+05 2024-05-08 12:44:04,717 INFO [main.py:798]
{rank 0/128} MD step = 105300 step time: 00:00:00.367574 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 12:44:16,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 50.425 -32502 5526.7 -38029 -38029 0.00028573 0.00022858 0.00027621 1.4447e+05 2024-05-08 12:44:51,656 INFO [main.py:798]
{rank 0/128} MD step = 105400 step time: 00:00:00.363787 Performance: 27.349 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-08 12:45:06,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 48.992 -32680 5369.6 -38049 -38049 0.0003143 0.00034288 0.00047622 1.4464e+05 2024-05-08 12:45:44,315 INFO [main.py:798]
{rank 0/128} MD step = 105500 step time: 00:00:00.406405 Performance: 27.353 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 12:45:55,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 50.06 -32655 5486.7 -38142 -38142 0.00027621 0.00012858 0.00040002 1.4475e+05 2024-05-08 12:46:26,862 INFO [main.py:798]
{rank 0/128} MD step = 105600 step time: 00:00:00.321315 Performance: 27.362 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 12:46:45,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 49.931 -32617 5472.5 -38090 -38090 0.00025716 5.7146e-05 0.00034288 1.449e+05 2024-05-08 12:47:21,162 INFO [main.py:798]
{rank 0/128} MD step = 105700 step time: 00:00:00.346620 Performance: 27.365 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 12:47:33,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 49.749 -32439 5452.5 -37891 -37891 0.00015239 5.7146e-05 0.00036193 1.451e+05 2024-05-08 12:48:07,033 INFO [main.py:798]
{rank 0/128} MD step = 105800 step time: 00:00:00.345517 Performance: 27.372 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 12:48:19,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 49.861 -32486 5464.9 -37950 -37950 0.00033335 2.8573e-05 0.0003905 1.4524e+05 2024-05-08 12:48:52,683 INFO [main.py:798]
{rank 0/128} MD step = 105900 step time: 00:00:00.296516 Performance: 27.380 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 12:49:03,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 48.882 -32633 5357.6 -37990 -37990 0.00015239 0.00017144 0.00038097 1.4538e+05 2024-05-08 12:49:37,554 INFO [main.py:798]
{rank 0/128} MD step = 106000 step time: 00:00:00.362938 Performance: 27.387 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 12:49:50,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 49.758 -32671 5453.6 -38125 -38125 0.00017144 0.00011429 0.00040002 1.4552e+05 2024-05-08 12:50:25,128 INFO [main.py:798]
{rank 0/128} MD step = 106100 step time: 00:00:00.305523 Performance: 27.393 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 12:50:36,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 50.517 -32549 5536.7 -38086 -38086 0.00034288 0.00022858 0.00036193 1.4566e+05 2024-05-08 12:51:12,438 INFO [main.py:798]
{rank 0/128} MD step = 106200 step time: 00:00:00.317309 Performance: 27.400 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 12:51:24,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 49.396 -32720 5413.9 -38134 -38134 0.00024763 0.00020954 0.00019049 1.4579e+05 2024-05-08 12:52:00,963 INFO [main.py:798]
{rank 0/128} MD step = 106300 step time: 00:00:00.289119 Performance: 27.406 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 12:52:12,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 50.169 -32539 5498.6 -38038 -38038 0.00025716 0.00024763 0.00020954 1.4597e+05 2024-05-08 12:52:48,905 INFO [main.py:798]
{rank 0/128} MD step = 106400 step time: 00:00:00.866940 Performance: 27.412 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 12:53:10,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 50.515 -32526 5536.5 -38062 -38062 0.00020001 0.00019049 0.0001762 1.4611e+05 2024-05-08 12:53:45,354 INFO [main.py:798]
{rank 0/128} MD step = 106500 step time: 00:00:00.332000 Performance: 27.415 ns/day 0.875 hours/ns 1.586 steps/s 2024-05-08 12:53:54,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 50.141 -32522 5495.5 -38017 -38017 0.00024763 0.00022858 0.00040478 1.4627e+05 2024-05-08 12:54:36,426 INFO [main.py:798]
{rank 0/128} MD step = 106600 step time: 00:00:00.363600 Performance: 27.420 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 12:54:54,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 50.042 -32603 5484.6 -38088 -38088 0.00028573 9.0481e-05 0.00036193 1.4642e+05 2024-05-08 12:55:29,862 INFO [main.py:798]
{rank 0/128} MD step = 106700 step time: 00:00:00.336132 Performance: 27.423 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 12:55:41,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 51.036 -32580 5593.6 -38173 -38173 0.00029525 0.00014287 0.00036193 1.4656e+05 2024-05-08 12:56:17,331 INFO [main.py:798]
{rank 0/128} MD step = 106800 step time: 00:00:00.334999 Performance: 27.430 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 12:56:29,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 49.921 -32562 5471.5 -38033 -38033 0.00018096 0.00020477 0.00024287 1.4669e+05 2024-05-08 12:57:05,555 INFO [main.py:798]
{rank 0/128} MD step = 106900 step time: 00:00:00.357357 Performance: 27.436 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 12:57:16,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 49.182 -32672 5390.4 -38062 -38062 0.00024763 6.667e-05 0.00027621 1.4682e+05 2024-05-08 12:57:49,323 INFO [main.py:798]
{rank 0/128} MD step = 107000 step time: 00:00:00.347901 Performance: 27.444 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 12:58:01,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 49.188 -32657 5391.1 -38048 -38048 0.00030478 6.667e-05 0.00030478 1.4702e+05 2024-05-08 12:58:32,729 INFO [main.py:798]
{rank 0/128} MD step = 107100 step time: 00:00:00.374178 Performance: 27.452 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 12:58:49,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 49.198 -32733 5392.2 -38125 -38125 0.00013334 0.00026668 0.00034288 1.4716e+05 2024-05-08 12:59:22,810 INFO [main.py:798]
{rank 0/128} MD step = 107200 step time: 00:00:00.344334 Performance: 27.457 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 12:59:37,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 50.038 -32730 5484.2 -38214 -38214 0.00016191 0.00014287 0.00030478 1.4728e+05 2024-05-08 13:00:11,302 INFO [main.py:798]
{rank 0/128} MD step = 107300 step time: 00:00:00.313423 Performance: 27.463 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 13:00:22,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 49.555 -32680 5431.3 -38111 -38111 0.00017144 0.00011429 0.00034288 1.4748e+05 2024-05-08 13:00:57,325 INFO [main.py:798]
{rank 0/128} MD step = 107400 step time: 00:00:00.303055 Performance: 27.470 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-08 13:01:15,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 49.556 -32648 5431.4 -38079 -38079 0.00013334 6.667e-05 0.0003905 1.4763e+05 2024-05-08 13:01:49,072 INFO [main.py:798]
{rank 0/128} MD step = 107500 step time: 00:00:00.298295 Performance: 27.474 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-08 13:02:12,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 50.05 -32601 5485.5 -38086 -38086 0.00018096 0.00032383 0.00030478 1.4781e+05 2024-05-08 13:02:46,206 INFO [main.py:798]
{rank 0/128} MD step = 107600 step time: 00:00:00.364362 Performance: 27.476 ns/day 0.873 hours/ns 1.590 steps/s 2024-05-08 13:03:01,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 50.201 -32613 5502.1 -38115 -38115 0.00020001 0.00011429 0.00032383 1.4796e+05 2024-05-08 13:03:33,733 INFO [main.py:798]
{rank 0/128} MD step = 107700 step time: 00:00:00.360630 Performance: 27.483 ns/day 0.873 hours/ns 1.590 steps/s 2024-05-08 13:03:48,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 49.854 -32522 5464.1 -37986 -37986 0.00020477 0.00026668 0.00025716 1.4811e+05 2024-05-08 13:04:23,505 INFO [main.py:798]
{rank 0/128} MD step = 107800 step time: 00:00:00.735147 Performance: 27.488 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 13:04:37,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 50.35 -32510 5518.5 -38029 -38029 0.00011429 0.00016191 0.00040002 1.4823e+05 2024-05-08 13:05:12,581 INFO [main.py:798]
{rank 0/128} MD step = 107900 step time: 00:00:00.342607 Performance: 27.494 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 13:05:24,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 50.531 -32544 5538.2 -38082 -38082 0.00022858 9.5243e-05 0.00030478 1.4837e+05 2024-05-08 13:06:01,697 INFO [main.py:798]
{rank 0/128} MD step = 108000 step time: 00:00:00.320597 Performance: 27.499 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 13:06:14,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 49.942 -32664 5473.7 -38138 -38138 0.00020477 0.00015239 0.00021906 1.485e+05 2024-05-08 13:06:55,006 INFO [main.py:798]
{rank 0/128} MD step = 108100 step time: 00:00:01.433712 Performance: 27.503 ns/day 0.873 hours/ns 1.592 steps/s 2024-05-08 13:07:09,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 49.922 -32587 5471.5 -38059 -38059 0.00024287 0.00017144 0.0003524 1.4865e+05 2024-05-08 13:07:46,331 INFO [main.py:798]
{rank 0/128} MD step = 108200 step time: 00:00:00.307893 Performance: 27.508 ns/day 0.872 hours/ns 1.592 steps/s 2024-05-08 13:07:58,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 50.319 -32690 5515 -38205 -38205 0.00028573 0.00025716 0.00038097 1.4877e+05 2024-05-08 13:08:34,335 INFO [main.py:798]
{rank 0/128} MD step = 108300 step time: 00:00:00.310088 Performance: 27.514 ns/day 0.872 hours/ns 1.592 steps/s 2024-05-08 13:08:46,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 49.69 -32633 5446 -38079 -38079 0.00026668 0.00022858 0.00040955 1.4893e+05 2024-05-08 13:09:22,170 INFO [main.py:798]
{rank 0/128} MD step = 108400 step time: 00:00:00.288613 Performance: 27.520 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:09:34,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 50.091 -32517 5490.1 -38008 -38008 0.00026668 0.00017144 0.00034288 1.4907e+05 2024-05-08 13:10:07,749 INFO [main.py:798]
{rank 0/128} MD step = 108500 step time: 00:00:00.312800 Performance: 27.527 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:10:25,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 49.926 -32665 5472 -38137 -38137 0.00017144 0.00018096 0.00040955 1.492e+05 2024-05-08 13:11:02,363 INFO [main.py:798]
{rank 0/128} MD step = 108600 step time: 00:00:00.272596 Performance: 27.530 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:11:16,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 50.089 -32623 5489.9 -38113 -38113 0.00019049 9.5243e-05 0.00013334 1.4937e+05 2024-05-08 13:11:51,914 INFO [main.py:798]
{rank 0/128} MD step = 108700 step time: 00:00:00.281029 Performance: 27.535 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:12:08,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 50.301 -32596 5513.1 -38109 -38109 0.00022858 0.00024763 0.00034288 1.4951e+05 2024-05-08 13:12:41,718 INFO [main.py:798]
{rank 0/128} MD step = 108800 step time: 00:00:00.297558 Performance: 27.541 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 13:12:55,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 50.518 -32638 5536.8 -38174 -38174 0.00020954 0.00020954 0.00040002 1.4968e+05 2024-05-08 13:13:28,899 INFO [main.py:798]
{rank 0/128} MD step = 108900 step time: 00:00:00.270907 Performance: 27.547 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 13:13:43,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 50.568 -32635 5542.3 -38178 -38178 0.00024763 0.00028573 0.00020954 1.4983e+05 2024-05-08 13:14:16,694 INFO [main.py:798]
{rank 0/128} MD step = 109000 step time: 00:00:00.282066 Performance: 27.553 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 13:14:28,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 49.579 -32677 5433.9 -38110 -38110 0.00026668 9.5243e-05 0.00034288 1.4998e+05 2024-05-08 13:15:02,337 INFO [main.py:798]
{rank 0/128} MD step = 109100 step time: 00:00:00.261221 Performance: 27.560 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:15:17,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 50.638 -32579 5550 -38129 -38129 0.00030478 0.00026668 0.0004286 1.5012e+05 2024-05-08 13:15:53,404 INFO [main.py:798]
{rank 0/128} MD step = 109200 step time: 00:00:00.323038 Performance: 27.564 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:16:05,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 49.698 -32787 5447 -38234 -38234 0.00019049 0.00019049 0.0003524 1.5024e+05 2024-05-08 13:16:45,042 INFO [main.py:798]
{rank 0/128} MD step = 109300 step time: 00:00:00.337024 Performance: 27.569 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:16:59,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 49.579 -32681 5433.9 -38115 -38115 0.00019049 0.00024763 0.00038097 1.5038e+05 2024-05-08 13:17:34,246 INFO [main.py:798]
{rank 0/128} MD step = 109400 step time: 00:00:00.375044 Performance: 27.574 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:17:46,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 49.423 -32596 5416.8 -38012 -38012 0.00024763 0.00015239 0.00032383 1.5054e+05 2024-05-08 13:18:21,704 INFO [main.py:798]
{rank 0/128} MD step = 109500 step time: 00:00:00.349304 Performance: 27.580 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:18:34,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 50.433 -32687 5527.5 -38215 -38215 0.00030002 0.00015239 0.00038097 1.5066e+05 2024-05-08 13:19:09,530 INFO [main.py:798]
{rank 0/128} MD step = 109600 step time: 00:00:00.306966 Performance: 27.586 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:19:25,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 50.485 -32590 5533.2 -38123 -38123 0.00028573 0.00023811 0.00026668 1.5085e+05 2024-05-08 13:20:00,188 INFO [main.py:798]
{rank 0/128} MD step = 109700 step time: 00:00:00.314988 Performance: 27.591 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 13:20:11,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 49.809 -32716 5459.1 -38175 -38175 0.00019049 0.00034288 0.00025716 1.5099e+05 2024-05-08 13:20:48,964 INFO [main.py:798]
{rank 0/128} MD step = 109800 step time: 00:00:00.320444 Performance: 27.597 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 13:21:00,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 50.02 -32664 5482.3 -38146 -38146 0.0002643 0.00015715 0.00038574 1.5117e+05 2024-05-08 13:21:37,451 INFO [main.py:798]
{rank 0/128} MD step = 109900 step time: 00:00:00.394323 Performance: 27.602 ns/day 0.869 hours/ns 1.597 steps/s 2024-05-08 13:21:48,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 50.325 -32605 5515.7 -38120 -38120 0.00020954 0.00013334 0.00048574 1.5129e+05 2024-05-08 13:22:20,982 INFO [main.py:798]
{rank 0/128} MD step = 110000 step time: 00:00:00.391489 Performance: 27.610 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 13:22:32,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 49.9 -32702 5469.1 -38171 -38171 0.00014287 9.5243e-06 0.00038097 1.5142e+05 2024-05-08 13:23:05,583 INFO [main.py:798]
{rank 0/128} MD step = 110100 step time: 00:00:00.320920 Performance: 27.617 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 13:23:18,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 49.738 -32723 5451.3 -38174 -38174 0.00014287 0.00020954 0.00030478 1.5157e+05 2024-05-08 13:23:52,657 INFO [main.py:798]
{rank 0/128} MD step = 110200 step time: 00:00:00.325216 Performance: 27.623 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 13:24:11,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 50.613 -32570 5547.2 -38117 -38117 0.00012382 0.00014287 0.00027621 1.5171e+05 2024-05-08 13:24:45,097 INFO [main.py:798]
{rank 0/128} MD step = 110300 step time: 00:00:00.372361 Performance: 27.627 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 13:24:57,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 49.919 -32732 5471.1 -38204 -38204 0.00021906 7.6195e-05 0.00048574 1.5182e+05 2024-05-08 13:25:31,358 INFO [main.py:798]
{rank 0/128} MD step = 110400 step time: 00:00:00.308951 Performance: 27.634 ns/day 0.868 hours/ns 1.599 steps/s 2024-05-08 13:25:45,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 50.582 -32630 5543.9 -38174 -38174 0.00029525 -1.4287e-05 0.00033335 1.5199e+05 2024-05-08 13:26:23,252 INFO [main.py:798]
{rank 0/128} MD step = 110500 step time: 00:00:00.303269 Performance: 27.638 ns/day 0.868 hours/ns 1.599 steps/s 2024-05-08 13:26:36,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 49.389 -32686 5413.1 -38099 -38099 0.00025716 9.5243e-05 0.00041907 1.5217e+05 2024-05-08 13:27:13,154 INFO [main.py:798]
{rank 0/128} MD step = 110600 step time: 00:00:00.318572 Performance: 27.643 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:27:24,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 50.298 -32565 5512.8 -38078 -38078 0.00022382 0.00022858 0.00049527 1.523e+05 2024-05-08 13:27:59,387 INFO [main.py:798]
{rank 0/128} MD step = 110700 step time: 00:00:00.324245 Performance: 27.650 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:28:16,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 49.678 -32697 5444.8 -38142 -38142 0.00019049 0.00013334 0.00029525 1.5243e+05 2024-05-08 13:28:53,563 INFO [main.py:798]
{rank 0/128} MD step = 110800 step time: 00:00:00.312757 Performance: 27.653 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:29:10,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 50.437 -32551 5528 -38079 -38079 0.00026668 0.00019049 0.00037145 1.526e+05 2024-05-08 13:29:50,096 INFO [main.py:798]
{rank 0/128} MD step = 110900 step time: 00:00:00.289257 Performance: 27.655 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:30:01,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 50.335 -32571 5516.8 -38087 -38087 0.00030478 0.00011429 0.00041907 1.5275e+05 2024-05-08 13:30:37,681 INFO [main.py:798]
{rank 0/128} MD step = 111000 step time: 00:00:00.315952 Performance: 27.661 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 13:30:50,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 49.506 -32725 5425.9 -38151 -38151 0.00018096 0.00020954 0.00034288 1.5291e+05 2024-05-08 13:31:30,783 INFO [main.py:798]
{rank 0/128} MD step = 111100 step time: 00:00:00.337808 Performance: 27.665 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 13:31:43,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 50.051 -32694 5485.6 -38180 -38180 0.00014287 0.00016191 0.00027621 1.5303e+05 2024-05-08 13:32:22,126 INFO [main.py:798]
{rank 0/128} MD step = 111200 step time: 00:00:00.311639 Performance: 27.670 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-08 13:32:46,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 49.423 -32729 5416.8 -38146 -38146 0.00022858 0.00018096 0.00038097 1.5319e+05 2024-05-08 13:33:19,789 INFO [main.py:798]
{rank 0/128} MD step = 111300 step time: 00:00:00.325830 Performance: 27.671 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-08 13:33:32,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 49.749 -32650 5452.6 -38102 -38102 0.00020001 0.00027144 0.00038097 1.5333e+05 2024-05-08 13:34:06,858 INFO [main.py:798]
{rank 0/128} MD step = 111400 step time: 00:00:00.341040 Performance: 27.678 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:34:15,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 50.475 -32545 5532.2 -38077 -38077 0.00020954 0.00028573 0.0003905 1.5347e+05 2024-05-08 13:34:53,805 INFO [main.py:798]
{rank 0/128} MD step = 111500 step time: 00:00:00.318109 Performance: 27.684 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:35:12,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 50.078 -32797 5488.6 -38286 -38286 0.00030478 0.00020001 0.00019049 1.536e+05 2024-05-08 13:35:45,283 INFO [main.py:798]
{rank 0/128} MD step = 111600 step time: 00:00:00.336298 Performance: 27.688 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:35:56,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 50.086 -32810 5489.4 -38299 -38299 0.00022858 0.00015239 0.00046669 1.5374e+05 2024-05-08 13:36:31,381 INFO [main.py:798]
{rank 0/128} MD step = 111700 step time: 00:00:00.330862 Performance: 27.695 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-08 13:36:48,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 50.072 -32656 5488 -38144 -38144 -2.8573e-05 0.00024763 0.00045717 1.539e+05 2024-05-08 13:37:23,914 INFO [main.py:798]
{rank 0/128} MD step = 111800 step time: 00:00:00.379619 Performance: 27.699 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:37:36,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 48.934 -32887 5363.2 -38250 -38250 0.00015239 6.667e-05 0.00028573 1.5402e+05 2024-05-08 13:38:10,130 INFO [main.py:798]
{rank 0/128} MD step = 111900 step time: 00:00:00.321220 Performance: 27.705 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:38:25,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 50.113 -32621 5492.4 -38113 -38113 0.00018096 0.00024763 0.00040002 1.5419e+05 2024-05-08 13:38:57,884 INFO [main.py:798]
{rank 0/128} MD step = 112000 step time: 00:00:00.309620 Performance: 27.711 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:40:34,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 49.181 -32627 5390.3 -38017 -38017 0.00024763 0.00022858 0.00030478 1.5437e+05 2024-05-08 13:41:10,703 INFO [main.py:798]
{rank 0/128} MD step = 112100 step time: 00:00:00.361977 Performance: 27.683 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:41:23,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 50.115 -32549 5492.6 -38041 -38041 0.00013334 0.00025716 0.00022858 1.5452e+05 2024-05-08 13:41:58,007 INFO [main.py:798]
{rank 0/128} MD step = 112200 step time: 00:00:00.358515 Performance: 27.689 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:42:10,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 49.654 -32666 5442.2 -38108 -38108 0.00020954 0.00021906 0.00040002 1.5464e+05 2024-05-08 13:42:47,166 INFO [main.py:798]
{rank 0/128} MD step = 112300 step time: 00:00:00.345411 Performance: 27.694 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-08 13:43:00,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 49.787 -32663 5456.7 -38120 -38120 -3.8097e-05 0.00026668 0.00044764 1.548e+05 2024-05-08 13:43:33,554 INFO [main.py:798]
{rank 0/128} MD step = 112400 step time: 00:00:00.397853 Performance: 27.700 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:43:44,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 50.377 -32615 5521.3 -38137 -38137 0.00020954 0.00021906 0.00019049 1.5496e+05 2024-05-08 13:44:20,220 INFO [main.py:798]
{rank 0/128} MD step = 112500 step time: 00:00:00.370033 Performance: 27.707 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:44:32,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 50.224 -32609 5504.7 -38113 -38113 0.00022858 0.00019049 0.00030478 1.5512e+05 2024-05-08 13:45:06,206 INFO [main.py:798]
{rank 0/128} MD step = 112600 step time: 00:00:00.406179 Performance: 27.713 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:45:21,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 49.892 -32688 5468.2 -38157 -38157 0.00018572 9.5243e-06 0.00047622 1.5526e+05 2024-05-08 13:45:53,081 INFO [main.py:798]
{rank 0/128} MD step = 112700 step time: 00:00:00.372959 Performance: 27.719 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:46:03,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 50.079 -32564 5488.7 -38053 -38053 0.00026668 3.8097e-05 0.00032383 1.5542e+05 2024-05-08 13:46:37,067 INFO [main.py:798]
{rank 0/128} MD step = 112800 step time: 00:00:00.322928 Performance: 27.726 ns/day 0.866 hours/ns 1.605 steps/s 2024-05-08 13:46:48,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 49.728 -32792 5450.3 -38243 -38243 0.00015239 0.00022858 0.00032383 1.5554e+05 2024-05-08 13:47:24,889 INFO [main.py:798]
{rank 0/128} MD step = 112900 step time: 00:00:00.439327 Performance: 27.732 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 13:47:38,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 50.287 -32690 5511.5 -38202 -38202 0.00011429 0.00022858 0.00049527 1.5571e+05 2024-05-08 13:48:12,761 INFO [main.py:798]
{rank 0/128} MD step = 113000 step time: 00:00:00.402958 Performance: 27.738 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 13:48:31,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 49.043 -32884 5375.2 -38259 -38259 0.00017144 0.00019049 0.00037145 1.5584e+05 2024-05-08 13:49:02,509 INFO [main.py:798]
{rank 0/128} MD step = 113100 step time: 00:00:00.382391 Performance: 27.743 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 13:49:14,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 50.507 -32656 5535.6 -38191 -38191 0.00016191 0.00015239 0.00025716 1.5597e+05 2024-05-08 13:49:48,797 INFO [main.py:798]
{rank 0/128} MD step = 113200 step time: 00:00:00.409204 Performance: 27.749 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 13:50:00,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 49.878 -32739 5466.6 -38206 -38206 0.00022858 0.00023811 0.00028573 1.5614e+05 2024-05-08 13:50:32,064 INFO [main.py:798]
{rank 0/128} MD step = 113300 step time: 00:00:00.371321 Performance: 27.756 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 13:50:48,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 50.169 -32806 5498.6 -38304 -38304 0.00020477 0.00025716 0.00043812 1.5627e+05 2024-05-08 13:51:20,349 INFO [main.py:798]
{rank 0/128} MD step = 113400 step time: 00:00:00.305171 Performance: 27.762 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:51:32,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 49.934 -32726 5472.8 -38199 -38199 0.00015239 0.00024763 0.0002143 1.5645e+05 2024-05-08 13:52:06,427 INFO [main.py:798]
{rank 0/128} MD step = 113500 step time: 00:00:00.281786 Performance: 27.768 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:52:26,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 50.256 -32529 5508.1 -38037 -38037 0.00020001 0.00024763 0.00026668 1.5661e+05 2024-05-08 13:52:58,460 INFO [main.py:798]
{rank 0/128} MD step = 113600 step time: 00:00:00.327889 Performance: 27.772 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:53:11,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 49.96 -32561 5475.7 -38036 -38036 0 0.00020954 0.00043812 1.5676e+05 2024-05-08 13:53:48,297 INFO [main.py:798]
{rank 0/128} MD step = 113700 step time: 00:00:00.337027 Performance: 27.777 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:53:58,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 50.295 -32629 5512.4 -38141 -38141 0.00020954 0.00016429 0.00026668 1.5689e+05 2024-05-08 13:54:37,041 INFO [main.py:798]
{rank 0/128} MD step = 113800 step time: 00:00:00.330962 Performance: 27.782 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 13:54:48,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 49.632 -32836 5439.8 -38276 -38276 1.9049e-05 0.00023335 0.0003524 1.5701e+05 2024-05-08 13:55:25,209 INFO [main.py:798]
{rank 0/128} MD step = 113900 step time: 00:00:00.331633 Performance: 27.788 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 13:55:36,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 50.969 -32554 5586.3 -38140 -38140 3.8097e-05 0.00033335 0.00043336 1.5719e+05 2024-05-08 13:56:13,676 INFO [main.py:798]
{rank 0/128} MD step = 114000 step time: 00:00:00.326086 Performance: 27.793 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 13:56:26,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 49.217 -32871 5394.2 -38265 -38265 0.00022858 0.00019049 0.00026668 1.5731e+05 2024-05-08 13:57:03,659 INFO [main.py:798]
{rank 0/128} MD step = 114100 step time: 00:00:00.361200 Performance: 27.798 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:57:17,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 50.138 -32597 5495.2 -38092 -38092 0.00022382 0.00017144 0.00040002 1.5747e+05 2024-05-08 13:57:53,426 INFO [main.py:798]
{rank 0/128} MD step = 114200 step time: 00:00:00.354069 Performance: 27.803 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:58:05,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 49.69 -32685 5446.1 -38131 -38131 9.5243e-05 0.00015239 0.00041907 1.5761e+05 2024-05-08 13:58:40,668 INFO [main.py:798]
{rank 0/128} MD step = 114300 step time: 00:00:00.390477 Performance: 27.809 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:58:53,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 49.513 -32714 5426.7 -38141 -38141 0.00021906 0.00028573 0.00048574 1.5775e+05 2024-05-08 13:59:29,791 INFO [main.py:798]
{rank 0/128} MD step = 114400 step time: 00:00:00.362881 Performance: 27.814 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:59:42,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 50.434 -32683 5527.7 -38211 -38211 0.00028573 0.00025716 0.00015715 1.5789e+05 2024-05-08 14:00:15,238 INFO [main.py:798]
{rank 0/128} MD step = 114500 step time: 00:00:00.348110 Performance: 27.820 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 14:00:29,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 49.755 -32604 5453.2 -38057 -38057 0.00026668 0.00013334 0.00043812 1.5805e+05 2024-05-08 14:01:03,542 INFO [main.py:798]
{rank 0/128} MD step = 114600 step time: 00:00:00.323422 Performance: 27.826 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 14:01:14,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 49.672 -32768 5444.1 -38212 -38212 0.00011429 0.00023335 0.00019049 1.5816e+05 2024-05-08 14:01:46,305 INFO [main.py:798]
{rank 0/128} MD step = 114700 step time: 00:00:00.349443 Performance: 27.833 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 14:01:58,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 49.691 -32712 5446.2 -38158 -38158 -7.6195e-05 0.00017144 0.00038097 1.5831e+05 2024-05-08 14:02:33,314 INFO [main.py:798]
{rank 0/128} MD step = 114800 step time: 00:00:00.324470 Performance: 27.839 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 14:02:45,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 50.209 -32610 5503 -38113 -38113 0.00024763 0.00026668 0.00040478 1.5847e+05 2024-05-08 14:03:21,489 INFO [main.py:798]
{rank 0/128} MD step = 114900 step time: 00:00:00.428669 Performance: 27.845 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 14:03:32,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 49.927 -32673 5472.1 -38145 -38145 0.00026668 0.00024763 0.00028573 1.5859e+05 2024-05-08 14:04:11,760 INFO [main.py:798]
{rank 0/128} MD step = 115000 step time: 00:00:00.304276 Performance: 27.849 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 14:04:48,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 49.674 -32716 5444.3 -38160 -38160 0.00034288 0 0.00043812 1.5873e+05 2024-05-08 14:05:22,143 INFO [main.py:798]
{rank 0/128} MD step = 115100 step time: 00:00:00.261766 Performance: 27.846 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 14:05:45,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 49.77 -32562 5454.9 -38017 -38017 3.8097e-05 0.00022858 0.00032383 1.5892e+05 2024-05-08 14:06:18,220 INFO [main.py:798]
{rank 0/128} MD step = 115200 step time: 00:00:00.326025 Performance: 27.848 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 14:06:29,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 49.997 -32649 5479.7 -38129 -38129 0.00013334 7.6195e-05 0.00033335 1.5903e+05 2024-05-08 14:07:04,905 INFO [main.py:798]
{rank 0/128} MD step = 115300 step time: 00:00:00.329507 Performance: 27.854 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 14:07:17,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 49.646 -32619 5441.3 -38060 -38060 0.00011429 0.00016191 0.00019049 1.5919e+05 2024-05-08 14:07:49,115 INFO [main.py:798]
{rank 0/128} MD step = 115400 step time: 00:00:00.364462 Performance: 27.861 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-08 14:08:01,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 50.852 -32508 5573.4 -38081 -38081 0.00025716 0.00022858 0.00046669 1.5932e+05 2024-05-08 14:08:34,537 INFO [main.py:798]
{rank 0/128} MD step = 115500 step time: 00:00:00.311542 Performance: 27.868 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 14:08:45,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 50.144 -32569 5495.8 -38065 -38065 3.8097e-05 0.00024763 0.00030478 1.5946e+05 2024-05-08 14:09:20,316 INFO [main.py:798]
{rank 0/128} MD step = 115600 step time: 00:00:00.341464 Performance: 27.874 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 14:09:30,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 49.945 -32694 5474.1 -38169 -38169 6.667e-05 0.00015715 0.00022858 1.5958e+05 2024-05-08 14:10:02,495 INFO [main.py:798]
{rank 0/128} MD step = 115700 step time: 00:00:00.296453 Performance: 27.882 ns/day 0.861 hours/ns 1.614 steps/s 2024-05-08 14:10:15,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 49.322 -32716 5405.7 -38122 -38122 -1.9049e-05 0.00018096 0.00030478 1.5976e+05 2024-05-08 14:10:51,631 INFO [main.py:798]
{rank 0/128} MD step = 115800 step time: 00:00:00.270281 Performance: 27.887 ns/day 0.861 hours/ns 1.614 steps/s 2024-05-08 14:11:03,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 50.604 -32539 5546.3 -38085 -38085 3.8097e-05 0.00017144 0.00034288 1.5989e+05 2024-05-08 14:11:42,634 INFO [main.py:798]
{rank 0/128} MD step = 115900 step time: 00:00:00.282446 Performance: 27.891 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 14:11:53,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 50.077 -32580 5488.5 -38068 -38068 0.00026668 0.00019049 0.00030478 1.6002e+05 2024-05-08 14:12:27,270 INFO [main.py:798]
{rank 0/128} MD step = 116000 step time: 00:00:00.375336 Performance: 27.898 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 14:12:37,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 49.695 -32699 5446.7 -38146 -38146 0.00010953 0.00019049 0.00028573 1.6017e+05 2024-05-08 14:13:13,691 INFO [main.py:798]
{rank 0/128} MD step = 116100 step time: 00:00:00.380326 Performance: 27.904 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 14:13:30,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 49.848 -32692 5463.4 -38155 -38155 0.00025716 0.00017144 0.00041907 1.603e+05 2024-05-08 14:14:13,004 INFO [main.py:798]
{rank 0/128} MD step = 116200 step time: 00:00:00.393062 Performance: 27.905 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 14:14:24,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 49.559 -32773 5431.7 -38205 -38205 0.00015239 0.00017144 0.00030002 1.6044e+05 2024-05-08 14:14:55,128 INFO [main.py:798]
{rank 0/128} MD step = 116300 step time: 00:00:00.315677 Performance: 27.912 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 14:15:08,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 49.664 -32666 5443.2 -38109 -38109 0.00022858 0.00028573 0.00053336 1.606e+05 2024-05-08 14:15:41,370 INFO [main.py:798]
{rank 0/128} MD step = 116400 step time: 00:00:00.304072 Performance: 27.919 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 14:15:59,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 50.436 -32615 5527.8 -38143 -38143 3.3335e-05 0.00010477 0.00032383 1.6074e+05 2024-05-08 14:16:33,581 INFO [main.py:798]
{rank 0/128} MD step = 116500 step time: 00:00:00.286533 Performance: 27.922 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 14:16:47,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 49.944 -32725 5474 -38199 -38199 0.00029525 0.00030954 0.0002524 1.6086e+05 2024-05-08 14:17:21,691 INFO [main.py:798]
{rank 0/128} MD step = 116600 step time: 00:00:00.308438 Performance: 27.928 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 14:17:37,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 50.535 -32618 5538.7 -38157 -38157 0.00015239 0.00014287 0.00030954 1.6103e+05 2024-05-08 14:18:19,609 INFO [main.py:798]
{rank 0/128} MD step = 116700 step time: 00:00:00.287722 Performance: 27.929 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 14:18:35,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 49.813 -32631 5459.5 -38090 -38090 7.6195e-05 0.00019049 0.00031907 1.612e+05 2024-05-08 14:19:11,576 INFO [main.py:798]
{rank 0/128} MD step = 116800 step time: 00:00:00.298997 Performance: 27.933 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 14:19:25,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 49.335 -32779 5407.2 -38186 -38186 0.00017144 0.00026668 0.00040002 1.6134e+05 2024-05-08 14:20:02,111 INFO [main.py:798]
{rank 0/128} MD step = 116900 step time: 00:00:00.276003 Performance: 27.937 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:20:26,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 50.423 -32574 5526.4 -38100 -38100 0.00015239 0.00013334 0.0004286 1.6153e+05 2024-05-08 14:20:59,816 INFO [main.py:798]
{rank 0/128} MD step = 117000 step time: 00:00:00.326201 Performance: 27.939 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:21:11,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 50.176 -32503 5499.4 -38002 -38002 0.00022858 0.00011429 0.00038097 1.6169e+05 2024-05-08 14:21:44,623 INFO [main.py:798]
{rank 0/128} MD step = 117100 step time: 00:00:00.309091 Performance: 27.946 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:21:56,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 50.05 -32619 5485.5 -38104 -38104 0.00029525 0.00015239 0.00028573 1.6183e+05 2024-05-08 14:22:30,045 INFO [main.py:798]
{rank 0/128} MD step = 117200 step time: 00:00:00.301410 Performance: 27.952 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 14:22:46,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 50.371 -32562 5520.8 -38083 -38083 0.00012382 0.00021906 0.00051431 1.6198e+05 2024-05-08 14:23:18,858 INFO [main.py:798]
{rank 0/128} MD step = 117300 step time: 00:00:00.278588 Performance: 27.957 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 14:23:31,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 50.649 -32549 5551.2 -38101 -38101 0.00029525 0.00013334 0.00050479 1.6209e+05 2024-05-08 14:24:12,086 INFO [main.py:798]
{rank 0/128} MD step = 117400 step time: 00:00:00.322320 Performance: 27.960 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 14:24:27,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 49.671 -32615 5444 -38059 -38059 0.00018096 0.00022858 0.00038097 1.6225e+05 2024-05-08 14:25:04,995 INFO [main.py:798]
{rank 0/128} MD step = 117500 step time: 00:00:00.349600 Performance: 27.964 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 14:25:15,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 49.585 -32716 5434.6 -38151 -38151 0.00026668 0.00033335 0.00034288 1.6237e+05 2024-05-08 14:25:51,763 INFO [main.py:798]
{rank 0/128} MD step = 117600 step time: 00:00:00.375358 Performance: 27.969 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:26:03,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 49.367 -32721 5410.7 -38132 -38132 0.00023811 0.00030478 0.00031907 1.6256e+05 2024-05-08 14:26:36,617 INFO [main.py:798]
{rank 0/128} MD step = 117700 step time: 00:00:00.376738 Performance: 27.976 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:26:48,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 49.941 -32526 5473.6 -38000 -38000 0.00017144 -7.6195e-05 0.00045717 1.6273e+05 2024-05-08 14:27:22,753 INFO [main.py:798]
{rank 0/128} MD step = 117800 step time: 00:00:00.361760 Performance: 27.982 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:27:41,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 50.7 -32448 5556.8 -38005 -38005 0.00010477 0.00011429 0.00026668 1.6289e+05 2024-05-08 14:28:16,085 INFO [main.py:798]
{rank 0/128} MD step = 117900 step time: 00:00:00.366602 Performance: 27.985 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 14:28:26,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 49.639 -32499 5440.4 -37939 -37939 0.00011429 -5.2384e-05 0.0003143 1.6305e+05 2024-05-08 14:29:02,238 INFO [main.py:798]
{rank 0/128} MD step = 118000 step time: 00:00:00.318590 Performance: 27.991 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 14:29:16,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 50.167 -32621 5498.3 -38119 -38119 0.00011429 0.00026668 0.00019049 1.6314e+05 2024-05-08 14:29:52,865 INFO [main.py:798]
{rank 0/128} MD step = 118100 step time: 00:00:00.335668 Performance: 27.995 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 14:30:13,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 49.748 -32597 5452.5 -38049 -38049 0.00017144 0.00020954 0.00034288 1.6331e+05 2024-05-08 14:30:48,120 INFO [main.py:798]
{rank 0/128} MD step = 118200 step time: 00:00:00.331576 Performance: 27.998 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 14:30:59,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 50.639 -32504 5550.1 -38054 -38054 0.00026668 0.00022858 0.0003905 1.6346e+05 2024-05-08 14:31:33,933 INFO [main.py:798]
{rank 0/128} MD step = 118300 step time: 00:00:00.328286 Performance: 28.004 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:31:49,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 50.379 -32624 5521.6 -38145 -38145 0.00028573 0.00022144 0.00045717 1.636e+05 2024-05-08 14:32:20,830 INFO [main.py:798]
{rank 0/128} MD step = 118400 step time: 00:00:00.320031 Performance: 28.010 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:32:32,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 50.083 -32580 5489.2 -38069 -38069 0.00024763 0.00018096 0.00045717 1.6375e+05 2024-05-08 14:33:09,493 INFO [main.py:798]
{rank 0/128} MD step = 118500 step time: 00:00:00.317935 Performance: 28.015 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:33:26,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 49.895 -32619 5468.6 -38088 -38088 0.00019049 0.00014287 0.00037145 1.6391e+05 2024-05-08 14:34:03,386 INFO [main.py:798]
{rank 0/128} MD step = 118600 step time: 00:00:00.387674 Performance: 28.018 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:34:18,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 50.28 -32413 5510.7 -37924 -37924 0.00011429 -3.8097e-05 0.00030478 1.6408e+05 2024-05-08 14:34:56,540 INFO [main.py:798]
{rank 0/128} MD step = 118700 step time: 00:00:00.311003 Performance: 28.021 ns/day 0.857 hours/ns 1.622 steps/s 2024-05-08 14:35:29,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 49.859 -32614 5464.6 -38079 -38079 0.00013334 0.00013334 0.00045717 1.6418e+05 2024-05-08 14:36:03,496 INFO [main.py:798]
{rank 0/128} MD step = 118800 step time: 00:00:00.316778 Performance: 28.019 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:36:12,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 50.013 -32702 5481.5 -38184 -38184 0.00022858 -2.8573e-05 0.00041907 1.6431e+05 2024-05-08 14:36:48,268 INFO [main.py:798]
{rank 0/128} MD step = 118900 step time: 00:00:00.304275 Performance: 28.025 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:37:00,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 49.86 -32701 5464.7 -38165 -38165 0.00015239 1.9049e-05 0.00026668 1.6447e+05 2024-05-08 14:37:36,268 INFO [main.py:798]
{rank 0/128} MD step = 119000 step time: 00:00:00.279039 Performance: 28.031 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:37:47,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 49.467 -32660 5421.7 -38082 -38082 0.00022858 0.00015715 0.00027621 1.6465e+05 2024-05-08 14:38:23,349 INFO [main.py:798]
{rank 0/128} MD step = 119100 step time: 00:00:00.304687 Performance: 28.036 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:38:35,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 49.386 -32732 5412.8 -38145 -38145 0.00022858 0.00011429 0.00032383 1.6475e+05 2024-05-08 14:39:08,539 INFO [main.py:798]
{rank 0/128} MD step = 119200 step time: 00:00:00.295891 Performance: 28.042 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:39:21,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 50.252 -32404 5507.7 -37912 -37912 0.00015239 1.9049e-05 0.00026668 1.6494e+05 2024-05-08 14:39:58,144 INFO [main.py:798]
{rank 0/128} MD step = 119300 step time: 00:00:00.392170 Performance: 28.047 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:40:12,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 50.04 -32618 5484.5 -38102 -38102 0.00034288 1.9049e-05 0.00034288 1.6509e+05 2024-05-08 14:40:41,745 INFO [main.py:798]
{rank 0/128} MD step = 119400 step time: 00:00:00.407032 Performance: 28.054 ns/day 0.855 hours/ns 1.623 steps/s 2024-05-08 14:40:55,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 50.135 -32529 5494.8 -38024 -38024 0.00015239 7.6195e-05 0.00043812 1.6523e+05 2024-05-08 14:41:29,222 INFO [main.py:798]
{rank 0/128} MD step = 119500 step time: 00:00:00.326595 Performance: 28.059 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:41:41,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 49.805 -32680 5458.6 -38139 -38139 0.00012382 0.00014287 0.00026668 1.6536e+05 2024-05-08 14:42:18,184 INFO [main.py:798]
{rank 0/128} MD step = 119600 step time: 00:00:00.353744 Performance: 28.064 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:42:39,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 50.658 -32579 5552.2 -38132 -38132 0.00019049 0.00028573 0.00019049 1.6551e+05 2024-05-08 14:43:11,535 INFO [main.py:798]
{rank 0/128} MD step = 119700 step time: 00:00:00.305373 Performance: 28.067 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:43:24,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 50.133 -32601 5494.7 -38096 -38096 0.00019049 0.00018096 0.00038097 1.6563e+05 2024-05-08 14:43:57,801 INFO [main.py:798]
{rank 0/128} MD step = 119800 step time: 00:00:00.312866 Performance: 28.073 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:44:53,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 49.55 -32650 5430.7 -38081 -38081 0.00025716 0.00024763 0.00036193 1.6577e+05 2024-05-08 14:45:21,253 INFO [main.py:798]
{rank 0/128} MD step = 119900 step time: 00:00:00.291244 Performance: 28.065 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:45:34,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 49.937 -32670 5473.1 -38143 -38143 0.00026668 0.00014287 0.00038097 1.6593e+05 2024-05-08 14:46:07,285 INFO [main.py:798]
{rank 0/128} MD step = 120000 step time: 00:00:00.359970 Performance: 28.071 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:46:28,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 49.548 -32628 5430.5 -38059 -38059 0.00015239 0.00022858 0.00034288 1.6607e+05 2024-05-08 14:46:59,928 INFO [main.py:798]
{rank 0/128} MD step = 120100 step time: 00:00:00.333609 Performance: 28.074 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:47:12,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 49.889 -32561 5467.9 -38029 -38029 7.6195e-05 0.00025716 0.00041907 1.6623e+05 2024-05-08 14:47:47,015 INFO [main.py:798]
{rank 0/128} MD step = 120200 step time: 00:00:00.329082 Performance: 28.079 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:48:00,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 50.28 -32658 5510.7 -38169 -38169 0.00024763 9.5243e-05 0.00037145 1.6636e+05 2024-05-08 14:48:34,225 INFO [main.py:798]
{rank 0/128} MD step = 120300 step time: 00:00:00.293602 Performance: 28.085 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:48:52,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 49.964 -32653 5476.1 -38129 -38129 5.7146e-05 0.00015239 0.00045717 1.6651e+05 2024-05-08 14:49:25,831 INFO [main.py:798]
{rank 0/128} MD step = 120400 step time: 00:00:00.294680 Performance: 28.089 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:49:37,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 50.173 -32584 5499.1 -38083 -38083 0.00020477 0.00026668 0.00023811 1.6666e+05 2024-05-08 14:50:12,099 INFO [main.py:798]
{rank 0/128} MD step = 120500 step time: 00:00:00.311130 Performance: 28.094 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:50:27,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 50.372 -32551 5520.8 -38072 -38072 0.00013334 3.8097e-05 0.00036193 1.6678e+05 2024-05-08 14:51:04,618 INFO [main.py:798]
{rank 0/128} MD step = 120600 step time: 00:00:00.331145 Performance: 28.098 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:51:18,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 50.515 -32639 5536.5 -38176 -38176 0.00018096 0.00024763 0.00048574 1.6695e+05 2024-05-08 14:51:54,711 INFO [main.py:798]
{rank 0/128} MD step = 120700 step time: 00:00:00.327111 Performance: 28.102 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:52:09,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 50.158 -32685 5497.3 -38182 -38182 0.00030478 0.00011429 0.00028573 1.6709e+05 2024-05-08 14:52:47,838 INFO [main.py:798]
{rank 0/128} MD step = 120800 step time: 00:00:00.397000 Performance: 28.105 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:53:00,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 51.138 -32509 5604.8 -38114 -38114 0.00020954 0.00026668 0.00024763 1.6727e+05 2024-05-08 14:53:34,373 INFO [main.py:798]
{rank 0/128} MD step = 120900 step time: 00:00:00.439410 Performance: 28.111 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 14:53:45,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 49.193 -32737 5391.6 -38128 -38128 0.00016191 0.00015239 0.00042383 1.6741e+05 2024-05-08 14:54:18,715 INFO [main.py:798]
{rank 0/128} MD step = 121000 step time: 00:00:00.362392 Performance: 28.117 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 14:54:31,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 49.69 -32712 5446.1 -38158 -38158 0.00014048 0.00013334 0.00046669 1.6756e+05 2024-05-08 14:55:04,541 INFO [main.py:798]
{rank 0/128} MD step = 121100 step time: 00:00:00.426457 Performance: 28.123 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:55:23,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 49.883 -32723 5467.3 -38190 -38190 0.00015239 0.00028573 0.00038097 1.6767e+05 2024-05-08 14:55:53,954 INFO [main.py:798]
{rank 0/128} MD step = 121200 step time: 00:00:00.324853 Performance: 28.128 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:56:11,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 50.021 -32601 5482.4 -38083 -38083 0.00016191 0.00023811 0.00041907 1.6784e+05 2024-05-08 14:56:40,668 INFO [main.py:798]
{rank 0/128} MD step = 121300 step time: 00:00:00.365039 Performance: 28.133 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:57:08,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 50.025 -32754 5482.8 -38237 -38237 7.6195e-05 0.00034288 0.00047622 1.6795e+05 2024-05-08 14:57:39,010 INFO [main.py:798]
{rank 0/128} MD step = 121400 step time: 00:00:00.325506 Performance: 28.135 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:57:56,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 50.466 -32627 5531.1 -38158 -38158 0.00024763 0.00015239 0.00024763 1.6813e+05 2024-05-08 14:58:27,603 INFO [main.py:798]
{rank 0/128} MD step = 121500 step time: 00:00:00.277189 Performance: 28.139 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:58:41,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 50.059 -32554 5486.6 -38040 -38040 0.00019049 0.00020954 0.00036193 1.6828e+05 2024-05-08 14:59:15,647 INFO [main.py:798]
{rank 0/128} MD step = 121600 step time: 00:00:00.345962 Performance: 28.144 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 14:59:32,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 49.628 -32748 5439.3 -38187 -38187 0.00019525 0.00015239 0.00026668 1.6841e+05 2024-05-08 15:00:04,598 INFO [main.py:798]
{rank 0/128} MD step = 121700 step time: 00:00:00.323660 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 15:00:19,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 49.443 -32685 5419 -38104 -38104 0.0002524 0.00022858 0.00044764 1.686e+05 2024-05-08 15:00:55,520 INFO [main.py:798]
{rank 0/128} MD step = 121800 step time: 00:00:00.399889 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 15:01:16,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 50.408 -32560 5524.8 -38085 -38085 0.00022858 3.8097e-05 0.00022858 1.6873e+05 2024-05-08 15:01:50,623 INFO [main.py:798]
{rank 0/128} MD step = 121900 step time: 00:00:00.342230 Performance: 28.155 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 15:02:03,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 49.557 -32675 5431.5 -38107 -38107 0.00019049 7.6195e-05 0.00026906 1.6884e+05 2024-05-08 15:02:30,806 INFO [main.py:798]
{rank 0/128} MD step = 122000 step time: 00:00:00.268720 Performance: 28.163 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 15:02:45,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 49.087 -32694 5380 -38074 -38074 0.00019049 0.00020954 0.00030478 1.6901e+05 2024-05-08 15:03:19,756 INFO [main.py:798]
{rank 0/128} MD step = 122100 step time: 00:00:00.255947 Performance: 28.168 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 15:03:34,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 49.916 -32617 5470.9 -38088 -38088 0.00028573 4.7622e-05 0.00034288 1.6916e+05 2024-05-08 15:04:10,141 INFO [main.py:798]
{rank 0/128} MD step = 122200 step time: 00:00:00.271398 Performance: 28.172 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 15:04:22,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 49.771 -32709 5455 -38164 -38164 7.6195e-05 0.00015239 0.00023811 1.6932e+05 2024-05-08 15:04:56,372 INFO [main.py:798]
{rank 0/128} MD step = 122300 step time: 00:00:00.275670 Performance: 28.178 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 15:05:10,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 50.532 -32527 5538.3 -38065 -38065 0.00019049 0.00014763 0.00044288 1.6948e+05 2024-05-08 15:05:47,122 INFO [main.py:798]
{rank 0/128} MD step = 122400 step time: 00:00:00.256799 Performance: 28.182 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 15:06:00,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 50.233 -32558 5505.6 -38063 -38063 0.00011429 0.00015239 0.00036193 1.6963e+05 2024-05-08 15:06:39,084 INFO [main.py:798]
{rank 0/128} MD step = 122500 step time: 00:00:00.321222 Performance: 28.185 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 15:06:51,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 50.25 -32410 5507.4 -37917 -37917 0.00019049 0.00012382 0.00028097 1.6978e+05 2024-05-08 15:07:33,078 INFO [main.py:798]
{rank 0/128} MD step = 122600 step time: 00:00:00.368449 Performance: 28.188 ns/day 0.851 hours/ns 1.631 steps/s 2024-05-08 15:07:44,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 49.848 -32585 5463.4 -38048 -38048 0.00024763 0.00015239 0.00036193 1.699e+05 2024-05-08 15:08:19,834 INFO [main.py:798]
{rank 0/128} MD step = 122700 step time: 00:00:00.380059 Performance: 28.194 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 15:08:34,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 50.723 -32485 5559.3 -38044 -38044 0.00017144 0.00022858 0.00038097 1.7004e+05 2024-05-08 15:09:07,048 INFO [main.py:798]
{rank 0/128} MD step = 122800 step time: 00:00:00.333560 Performance: 28.199 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 15:09:19,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 49.636 -32609 5440.1 -38049 -38049 0.00024763 0.00025716 0.00034288 1.702e+05 2024-05-08 15:09:56,333 INFO [main.py:798]
{rank 0/128} MD step = 122900 step time: 00:00:00.378083 Performance: 28.203 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 15:10:08,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 49.985 -32557 5478.5 -38035 -38035 3.8097e-05 0.00029525 0.00049527 1.7034e+05 2024-05-08 15:10:45,637 INFO [main.py:798]
{rank 0/128} MD step = 123000 step time: 00:00:00.374314 Performance: 28.208 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 15:10:56,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 50.312 -32569 5514.3 -38083 -38083 0.00015239 0.00022858 0.00032383 1.7048e+05 2024-05-08 15:11:30,757 INFO [main.py:798]
{rank 0/128} MD step = 123100 step time: 00:00:00.359998 Performance: 28.214 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 15:11:41,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 49.601 -32726 5436.3 -38162 -38162 0.00022858 5.7146e-05 0.0003524 1.7065e+05 2024-05-08 15:12:17,555 INFO [main.py:798]
{rank 0/128} MD step = 123200 step time: 00:00:00.336518 Performance: 28.219 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 15:12:37,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 49.621 -32696 5438.5 -38135 -38135 0.00020954 0.00024763 0.00043812 1.7081e+05 2024-05-08 15:13:12,332 INFO [main.py:798]
{rank 0/128} MD step = 123300 step time: 00:00:00.391456 Performance: 28.222 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 15:13:44,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 49.38 -32745 5412.1 -38157 -38157 0.00030478 0.00027621 0.0003524 1.7095e+05 2024-05-08 15:14:16,915 INFO [main.py:798]
{rank 0/128} MD step = 123400 step time: 00:00:00.329203 Performance: 28.220 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 15:14:28,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 49.79 -32549 5457 -38006 -38006 0.00020954 0.00012382 0.00032383 1.7113e+05 2024-05-08 15:15:02,683 INFO [main.py:798]
{rank 0/128} MD step = 123500 step time: 00:00:00.329949 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 15:15:18,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 49.341 -32665 5407.8 -38073 -38073 0.00022858 0.00014287 0.00047622 1.7128e+05 2024-05-08 15:15:56,223 INFO [main.py:798]
{rank 0/128} MD step = 123600 step time: 00:00:00.372030 Performance: 28.229 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 15:16:07,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 50.096 -32523 5490.5 -38014 -38014 0.00022858 0.00014763 0.00030478 1.7143e+05 2024-05-08 15:16:40,455 INFO [main.py:798]
{rank 0/128} MD step = 123700 step time: 00:00:00.368826 Performance: 28.235 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 15:16:52,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 49.299 -32670 5403.3 -38074 -38074 7.6195e-05 0.00029525 0.0003143 1.7156e+05 2024-05-08 15:17:26,890 INFO [main.py:798]
{rank 0/128} MD step = 123800 step time: 00:00:00.365103 Performance: 28.241 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 15:17:37,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 50.816 -32419 5569.5 -37988 -37988 0.00018096 0.00030478 0.00043812 1.7172e+05 2024-05-08 15:18:14,757 INFO [main.py:798]
{rank 0/128} MD step = 123900 step time: 00:00:00.337054 Performance: 28.246 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 15:18:28,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 49.969 -32695 5476.7 -38172 -38172 0.00013334 0.00028097 0.00038097 1.7181e+05 2024-05-08 15:19:05,604 INFO [main.py:798]
{rank 0/128} MD step = 124000 step time: 00:00:00.380445 Performance: 28.250 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 15:19:16,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 50.163 -32529 5497.9 -38027 -38027 0.00021906 0.00029525 0.00043812 1.7198e+05 2024-05-08 15:19:49,108 INFO [main.py:798]
{rank 0/128} MD step = 124100 step time: 00:00:00.338804 Performance: 28.256 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 15:20:04,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 49.679 -32550 5444.9 -37995 -37995 9.5243e-05 0.00025716 0.00020954 1.7215e+05 2024-05-08 15:20:39,597 INFO [main.py:798]
{rank 0/128} MD step = 124200 step time: 00:00:00.338502 Performance: 28.260 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 15:20:58,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 50.726 -32523 5559.7 -38083 -38083 0.00033335 0.00030478 0.0003905 1.723e+05 2024-05-08 15:21:35,692 INFO [main.py:798]
{rank 0/128} MD step = 124300 step time: 00:00:00.330088 Performance: 28.262 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:21:49,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 49.316 -32660 5405.1 -38065 -38065 0.00017144 0.00024287 0.00029049 1.7244e+05 2024-05-08 15:22:24,393 INFO [main.py:798]
{rank 0/128} MD step = 124400 step time: 00:00:00.307870 Performance: 28.267 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:22:48,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 49.311 -32753 5404.5 -38157 -38157 0.00016191 0.00026192 0.0003524 1.7255e+05 2024-05-08 15:23:25,131 INFO [main.py:798]
{rank 0/128} MD step = 124500 step time: 00:00:00.281056 Performance: 28.267 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:23:43,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 49.985 -32565 5478.4 -38043 -38043 0.00028097 0.00021906 0.0003524 1.7271e+05 2024-05-08 15:24:17,701 INFO [main.py:798]
{rank 0/128} MD step = 124600 step time: 00:00:00.324023 Performance: 28.270 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:24:31,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 49.882 -32642 5467.2 -38109 -38109 0.00015239 0.00028573 0.00043812 1.7282e+05 2024-05-08 15:25:05,617 INFO [main.py:798]
{rank 0/128} MD step = 124700 step time: 00:00:00.345793 Performance: 28.275 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:25:20,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 50.254 -32619 5507.9 -38127 -38127 2.8573e-05 0.00011429 0.0003524 1.7299e+05 2024-05-08 15:25:57,158 INFO [main.py:798]
{rank 0/128} MD step = 124800 step time: 00:00:00.328891 Performance: 28.279 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 15:26:12,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 50.28 -32625 5510.8 -38136 -38136 0.00020954 0.00019049 0.00022858 1.7315e+05 2024-05-08 15:26:48,765 INFO [main.py:798]
{rank 0/128} MD step = 124900 step time: 00:00:00.285866 Performance: 28.282 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 15:27:00,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 50.449 -32541 5529.2 -38071 -38071 0.00020954 0.00019049 0.00038097 1.7332e+05 2024-05-08 15:27:43,227 INFO [main.py:798]
{rank 0/128} MD step = 125000 step time: 00:00:00.368377 Performance: 28.285 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 15:28:02,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 50.172 -32512 5499 -38011 -38011 0.00023811 0.00029049 0.00020477 1.7347e+05 2024-05-08 15:28:41,284 INFO [main.py:798]
{rank 0/128} MD step = 125100 step time: 00:00:00.342423 Performance: 28.286 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 15:28:56,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 50.591 -32562 5544.9 -38107 -38107 3.8097e-05 0.00028573 0.00028573 1.7362e+05 2024-05-08 15:29:33,456 INFO [main.py:798]
{rank 0/128} MD step = 125200 step time: 00:00:00.349325 Performance: 28.289 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 15:29:46,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 49.739 -32538 5451.5 -37989 -37989 0.00023335 0.00014287 0.00050479 1.7378e+05 2024-05-08 15:30:20,303 INFO [main.py:798]
{rank 0/128} MD step = 125300 step time: 00:00:00.356930 Performance: 28.294 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 15:30:29,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 49.957 -32678 5475.4 -38154 -38154 0.00030478 0.00022858 0.00036193 1.739e+05 2024-05-08 15:31:14,141 INFO [main.py:798]
{rank 0/128} MD step = 125400 step time: 00:00:00.299911 Performance: 28.297 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:31:31,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 49.472 -32745 5422.2 -38167 -38167 1.4287e-05 1.9049e-05 0.00022858 1.7405e+05 2024-05-08 15:32:07,003 INFO [main.py:798]
{rank 0/128} MD step = 125500 step time: 00:00:00.344480 Performance: 28.300 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:32:22,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 51.191 -32483 5610.6 -38094 -38094 0.00026668 0.00013334 0.00043812 1.742e+05 2024-05-08 15:32:57,121 INFO [main.py:798]
{rank 0/128} MD step = 125600 step time: 00:00:00.351897 Performance: 28.304 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:33:12,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 49.899 -32642 5469 -38111 -38111 5.7146e-05 0.00022858 0.00040002 1.7435e+05 2024-05-08 15:33:47,532 INFO [main.py:798]
{rank 0/128} MD step = 125700 step time: 00:00:00.402242 Performance: 28.308 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:33:59,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 49.407 -32605 5415.1 -38021 -38021 0.00021906 0.00015239 0.00043812 1.7451e+05 2024-05-08 15:34:33,501 INFO [main.py:798]
{rank 0/128} MD step = 125800 step time: 00:00:00.371992 Performance: 28.313 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 15:34:52,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 50.598 -32472 5545.6 -38018 -38018 0.00020954 0.00041907 0.00034288 1.7464e+05 2024-05-08 15:35:25,977 INFO [main.py:798]
{rank 0/128} MD step = 125900 step time: 00:00:00.401600 Performance: 28.317 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 15:35:46,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 49.342 -32729 5407.9 -38137 -38137 0.00020954 0.00019049 0.00027859 1.7481e+05 2024-05-08 15:36:16,750 INFO [main.py:798]
{rank 0/128} MD step = 126000 step time: 00:00:00.357939 Performance: 28.320 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:36:45,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 50.137 -32743 5495.1 -38238 -38238 0.00010477 0.00015239 0.00026668 1.7492e+05 2024-05-08 15:37:19,234 INFO [main.py:798]
{rank 0/128} MD step = 126100 step time: 00:00:00.376540 Performance: 28.320 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:37:31,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 50.616 -32510 5547.5 -38058 -38058 0.00022858 0.00022858 0.00038097 1.7509e+05 2024-05-08 15:38:05,442 INFO [main.py:798]
{rank 0/128} MD step = 126200 step time: 00:00:00.362782 Performance: 28.325 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:38:16,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 50.452 -32485 5529.6 -38014 -38014 0.00022858 0.00013334 0.00049527 1.7524e+05 2024-05-08 15:38:50,859 INFO [main.py:798]
{rank 0/128} MD step = 126300 step time: 00:00:00.374360 Performance: 28.331 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:39:03,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 50.274 -32544 5510.1 -38054 -38054 0.00033335 9.5243e-05 0.00027621 1.7536e+05 2024-05-08 15:39:34,922 INFO [main.py:798]
{rank 0/128} MD step = 126400 step time: 00:00:00.350178 Performance: 28.337 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:39:49,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 49.984 -32676 5478.3 -38154 -38154 0.00021906 0.00020477 0.00030478 1.755e+05 2024-05-08 15:40:22,700 INFO [main.py:798]
{rank 0/128} MD step = 126500 step time: 00:00:00.322160 Performance: 28.342 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:40:35,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 49.625 -32693 5439 -38132 -38132 0.00015239 0.00024763 0.00025716 1.7564e+05 2024-05-08 15:41:09,358 INFO [main.py:798]
{rank 0/128} MD step = 126600 step time: 00:00:00.356258 Performance: 28.347 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:41:21,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 49.952 -32493 5474.8 -37968 -37968 -1.9049e-05 0.00015239 0.00017144 1.7581e+05 2024-05-08 15:41:56,514 INFO [main.py:798]
{rank 0/128} MD step = 126700 step time: 00:00:00.300641 Performance: 28.352 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:42:09,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 50.331 -32649 5516.3 -38166 -38166 0.00020954 0.00019049 0.00034288 1.7594e+05 2024-05-08 15:42:44,163 INFO [main.py:798]
{rank 0/128} MD step = 126800 step time: 00:00:00.321910 Performance: 28.357 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:42:58,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 49.807 -32723 5459 -38182 -38182 0.00020954 -3.8097e-05 0.00041907 1.7607e+05 2024-05-08 15:43:33,780 INFO [main.py:798]
{rank 0/128} MD step = 126900 step time: 00:00:00.330844 Performance: 28.361 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:43:56,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 50.114 -32586 5492.5 -38079 -38079 0.00026668 0.00030478 0.00029525 1.7626e+05 2024-05-08 15:44:32,130 INFO [main.py:798]
{rank 0/128} MD step = 127000 step time: 00:00:00.352532 Performance: 28.362 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:44:44,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 50.151 -32514 5496.6 -38010 -38010 0.00017144 0.00023811 0.00018096 1.7639e+05 2024-05-08 15:45:19,539 INFO [main.py:798]
{rank 0/128} MD step = 127100 step time: 00:00:00.383474 Performance: 28.367 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:45:31,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 50.215 -32624 5503.6 -38127 -38127 0.00026668 0.00027621 0.00036193 1.7652e+05 2024-05-08 15:46:06,561 INFO [main.py:798]
{rank 0/128} MD step = 127200 step time: 00:00:00.354386 Performance: 28.372 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:46:20,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 49.688 -32691 5445.8 -38137 -38137 0.00017144 0.00032383 0.00047622 1.7666e+05 2024-05-08 15:46:52,337 INFO [main.py:798]
{rank 0/128} MD step = 127300 step time: 00:00:00.323475 Performance: 28.378 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:47:04,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 50.529 -32572 5538 -38110 -38110 0.0003524 0.00030478 0.00034288 1.7683e+05 2024-05-08 15:47:41,955 INFO [main.py:798]
{rank 0/128} MD step = 127400 step time: 00:00:00.320895 Performance: 28.382 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:47:56,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 50.587 -32562 5544.4 -38107 -38107 0.00020954 0.00026668 0.00020001 1.7697e+05 2024-05-08 15:48:28,479 INFO [main.py:798]
{rank 0/128} MD step = 127500 step time: 00:00:00.323497 Performance: 28.387 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:48:42,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 49.915 -32726 5470.8 -38197 -38197 0.00012382 0.00029287 0.00040002 1.7714e+05 2024-05-08 15:49:17,957 INFO [main.py:798]
{rank 0/128} MD step = 127600 step time: 00:00:00.375940 Performance: 28.391 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:49:29,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 50.685 -32610 5555.1 -38165 -38165 0.00021906 0.00011429 0.00024763 1.7728e+05 2024-05-08 15:50:00,839 INFO [main.py:798]
{rank 0/128} MD step = 127700 step time: 00:00:00.340084 Performance: 28.398 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:50:23,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 50.152 -32596 5496.8 -38093 -38093 0.00024763 0.00025001 0.00026668 1.7743e+05 2024-05-08 15:50:59,395 INFO [main.py:798]
{rank 0/128} MD step = 127800 step time: 00:00:00.338532 Performance: 28.399 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:51:13,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 49.582 -32623 5434.3 -38058 -38058 7.6195e-05 0.00026668 0.0003524 1.7756e+05 2024-05-08 15:51:46,405 INFO [main.py:798]
{rank 0/128} MD step = 127900 step time: 00:00:00.370042 Performance: 28.404 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:52:00,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 49.972 -32655 5477 -38132 -38132 0.00015239 0.00019049 0.00039526 1.7769e+05 2024-05-08 15:52:31,874 INFO [main.py:798]
{rank 0/128} MD step = 128000 step time: 00:00:00.350393 Performance: 28.410 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:52:44,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 51.153 -32475 5606.5 -38081 -38081 0.00028573 7.6195e-05 0.00040955 1.7783e+05 2024-05-08 15:53:20,473 INFO [main.py:798]
{rank 0/128} MD step = 128100 step time: 00:00:00.385390 Performance: 28.414 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:53:32,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 49.945 -32666 5474 -38140 -38140 -3.8097e-05 0.00030478 0.00038097 1.7798e+05 2024-05-08 15:54:07,067 INFO [main.py:798]
{rank 0/128} MD step = 128200 step time: 00:00:00.410254 Performance: 28.419 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:54:13,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 49.427 -32680 5417.3 -38097 -38097 0 0.00020954 0.00034288 1.7813e+05 2024-05-08 15:54:51,926 INFO [main.py:798]
{rank 0/128} MD step = 128300 step time: 00:00:00.447395 Performance: 28.425 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:55:03,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 49.864 -32711 5465.1 -38176 -38176 9.0481e-05 -9.5243e-06 0.00038097 1.7829e+05 2024-05-08 15:55:38,405 INFO [main.py:798]
{rank 0/128} MD step = 128400 step time: 00:00:00.289503 Performance: 28.430 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:55:53,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 49.263 -32710 5399.3 -38109 -38109 0.00011429 0.00026192 0.00043812 1.784e+05 2024-05-08 15:56:28,958 INFO [main.py:798]
{rank 0/128} MD step = 128500 step time: 00:00:00.350107 Performance: 28.434 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:56:42,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 49.769 -32728 5454.8 -38182 -38182 7.6195e-05 0.00026668 0.00036193 1.7853e+05 2024-05-08 15:57:17,456 INFO [main.py:798]
{rank 0/128} MD step = 128600 step time: 00:00:00.366522 Performance: 28.438 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:57:30,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 50.113 -32684 5492.4 -38177 -38177 0.00013334 0.00019049 0.00045717 1.7868e+05 2024-05-08 15:58:03,861 INFO [main.py:798]
{rank 0/128} MD step = 128700 step time: 00:00:00.412973 Performance: 28.444 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:58:15,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 50.198 -32365 5501.8 -37867 -37867 0.00012382 0.00019049 0.00047622 1.7888e+05 2024-05-08 15:58:54,365 INFO [main.py:798]
{rank 0/128} MD step = 128800 step time: 00:00:00.327438 Performance: 28.447 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:59:15,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 49.09 -32821 5380.4 -38201 -38201 0.0002143 0.00026192 0.00022858 1.7896e+05 2024-05-08 15:59:48,220 INFO [main.py:798]
{rank 0/128} MD step = 128900 step time: 00:00:00.388230 Performance: 28.450 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:59:59,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 50.5 -32534 5534.9 -38069 -38069 3.8097e-05 0.00022858 0.00022858 1.7915e+05 2024-05-08 16:00:33,157 INFO [main.py:798]
{rank 0/128} MD step = 129000 step time: 00:00:00.264440 Performance: 28.456 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 16:00:49,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 50.607 -32495 5546.6 -38042 -38042 0.00011905 0.00022858 0.00041907 1.793e+05 2024-05-08 16:01:23,175 INFO [main.py:798]
{rank 0/128} MD step = 129100 step time: 00:00:00.322765 Performance: 28.459 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 16:01:37,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 50.391 -32544 5523 -38067 -38067 0.00012382 0.00026668 0.00046669 1.7945e+05 2024-05-08 16:02:11,890 INFO [main.py:798]
{rank 0/128} MD step = 129200 step time: 00:00:00.355486 Performance: 28.464 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 16:02:24,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 49.062 -32701 5377.2 -38078 -38078 5.7146e-05 0.00026668 0.00032383 1.7961e+05 2024-05-08 16:03:00,807 INFO [main.py:798]
{rank 0/128} MD step = 129300 step time: 00:00:00.338989 Performance: 28.468 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 16:03:14,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 49.627 -32557 5439.2 -37996 -37996 0.00011429 0.00019049 0.00048574 1.7978e+05 2024-05-08 16:03:47,578 INFO [main.py:798]
{rank 0/128} MD step = 129400 step time: 00:00:00.450734 Performance: 28.473 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 16:04:00,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 50.07 -32640 5487.7 -38127 -38127 1.4287e-05 0.00017144 0.00040002 1.7991e+05 2024-05-08 16:04:32,659 INFO [main.py:798]
{rank 0/128} MD step = 129500 step time: 00:00:00.353911 Performance: 28.479 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 16:04:44,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 49.658 -32658 5442.6 -38100 -38100 0.00026668 0.00024763 0.00028573 1.8007e+05 2024-05-08 16:05:19,289 INFO [main.py:798]
{rank 0/128} MD step = 129600 step time: 00:00:00.301838 Performance: 28.484 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 16:05:30,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 49.959 -32676 5475.6 -38152 -38152 0.00020954 0.00020954 0.00038097 1.8021e+05 2024-05-08 16:06:06,024 INFO [main.py:798]
{rank 0/128} MD step = 129700 step time: 00:00:00.359487 Performance: 28.489 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 16:06:18,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 50.9 -32616 5578.7 -38195 -38195 0.00023811 0.00024763 0.00047622 1.8033e+05 2024-05-08 16:06:49,930 INFO [main.py:798]
{rank 0/128} MD step = 129800 step time: 00:00:00.409709 Performance: 28.495 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 16:07:14,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 49.531 -32687 5428.6 -38115 -38115 0.00026668 0.00018572 0.00022858 1.8046e+05 2024-05-08 16:07:44,285 INFO [main.py:798]
{rank 0/128} MD step = 129900 step time: 00:00:00.311314 Performance: 28.497 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 16:07:52,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 49.71 -32695 5448.3 -38143 -38143 0.00028573 0.00025954 0.00053336 1.8062e+05 2024-05-08 16:08:33,089 INFO [main.py:798]
{rank 0/128} MD step = 130000 step time: 00:00:00.319050 Performance: 28.502 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 16:08:46,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 50.308 -32523 5513.8 -38037 -38037 7.6195e-05 0.00023811 0.00034288 1.8078e+05 2024-05-08 16:09:24,322 INFO [main.py:798]
{rank 0/128} MD step = 130100 step time: 00:00:00.268149 Performance: 28.505 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:09:39,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 49.314 -32543 5404.9 -37947 -37947 0.00013334 0.00026668 0.00036193 1.8093e+05 2024-05-08 16:10:12,964 INFO [main.py:798]
{rank 0/128} MD step = 130200 step time: 00:00:00.283412 Performance: 28.509 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:10:25,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 50.737 -32712 5560.9 -38273 -38273 -2.8573e-05 0.00022858 0.00030478 1.8103e+05 2024-05-08 16:11:06,217 INFO [main.py:798]
{rank 0/128} MD step = 130300 step time: 00:00:00.265555 Performance: 28.512 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:11:22,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 49.249 -32719 5397.7 -38116 -38116 0.00013334 0.00014287 0.00028573 1.8119e+05 2024-05-08 16:12:01,063 INFO [main.py:798]
{rank 0/128} MD step = 130400 step time: 00:00:00.313035 Performance: 28.514 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:12:14,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 50.027 -32561 5483 -38044 -38044 0.00021906 0.00013334 0.00052384 1.8136e+05 2024-05-08 16:12:48,540 INFO [main.py:798]
{rank 0/128} MD step = 130500 step time: 00:00:00.398545 Performance: 28.519 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:13:02,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 50.08 -32702 5488.8 -38191 -38191 0.00012382 0.00022858 0.00028573 1.815e+05 2024-05-08 16:13:37,370 INFO [main.py:798]
{rank 0/128} MD step = 130600 step time: 00:00:00.371204 Performance: 28.523 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:13:55,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 49.876 -32620 5466.4 -38086 -38086 -2.8573e-05 0.00027621 0.00029525 1.8167e+05 2024-05-08 16:14:30,786 INFO [main.py:798]
{rank 0/128} MD step = 130700 step time: 00:00:00.373197 Performance: 28.526 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:14:45,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 50.433 -32529 5527.5 -38056 -38056 0.00016191 0.00011429 0.00036193 1.818e+05 2024-05-08 16:15:21,886 INFO [main.py:798]
{rank 0/128} MD step = 130800 step time: 00:00:00.350508 Performance: 28.529 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:15:35,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 49.984 -32521 5478.3 -38000 -38000 0.00024763 7.6195e-05 0.00019049 1.8196e+05 2024-05-08 16:16:11,363 INFO [main.py:798]
{rank 0/128} MD step = 130900 step time: 00:00:00.393614 Performance: 28.533 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:17:16,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 50.276 -32492 5510.4 -38002 -38002 0.00020954 9.0481e-05 0.00034288 1.821e+05 2024-05-08 16:17:58,191 INFO [main.py:798]
{rank 0/128} MD step = 131000 step time: 00:00:00.360736 Performance: 28.516 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:18:09,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 49.994 -32596 5479.4 -38075 -38075 -3.8097e-05 0.00019049 0.00034288 1.8223e+05 2024-05-08 16:18:58,818 INFO [main.py:798]
{rank 0/128} MD step = 131100 step time: 00:00:00.356100 Performance: 28.516 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:19:18,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 50.138 -32496 5495.2 -37991 -37991 0.00012382 0.00021906 0.00020954 1.8238e+05 2024-05-08 16:19:54,582 INFO [main.py:798]
{rank 0/128} MD step = 131200 step time: 00:00:00.317473 Performance: 28.518 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 16:20:03,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 50.244 -32533 5506.8 -38039 -38039 0.00011905 0.00038097 0.00022858 1.8254e+05 2024-05-08 16:20:41,810 INFO [main.py:798]
{rank 0/128} MD step = 131300 step time: 00:00:00.348733 Performance: 28.523 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:20:53,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 49.449 -32658 5419.7 -38078 -38078 0.00022858 7.1433e-05 0.00030478 1.8266e+05 2024-05-08 16:21:25,782 INFO [main.py:798]
{rank 0/128} MD step = 131400 step time: 00:00:00.403231 Performance: 28.529 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:21:39,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 49.922 -32598 5471.5 -38069 -38069 0.00013334 0.00022858 0.00043812 1.8283e+05 2024-05-08 16:22:10,370 INFO [main.py:798]
{rank 0/128} MD step = 131500 step time: 00:00:00.320545 Performance: 28.535 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:22:30,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 51.043 -32463 5594.4 -38057 -38057 0.00020001 0.00019049 0.00030478 1.8297e+05 2024-05-08 16:23:04,201 INFO [main.py:798]
{rank 0/128} MD step = 131600 step time: 00:00:00.369150 Performance: 28.537 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 16:23:15,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 49.638 -32570 5440.4 -38010 -38010 0.00022858 0.00019049 0.00024763 1.8313e+05 2024-05-08 16:23:50,494 INFO [main.py:798]
{rank 0/128} MD step = 131700 step time: 00:00:00.300295 Performance: 28.542 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:24:04,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 48.888 -32619 5358.2 -37977 -37977 0.00022858 0.00022858 0.00040955 1.8326e+05 2024-05-08 16:24:38,345 INFO [main.py:798]
{rank 0/128} MD step = 131800 step time: 00:00:00.299362 Performance: 28.547 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:24:56,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 49.358 -32564 5409.7 -37974 -37974 -4.7622e-05 0.00028573 0.00044764 1.8343e+05 2024-05-08 16:25:31,666 INFO [main.py:798]
{rank 0/128} MD step = 131900 step time: 00:00:00.375952 Performance: 28.549 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:25:43,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 50.148 -32486 5496.3 -37982 -37982 0.00022858 0.00023811 0.00047622 1.8359e+05 2024-05-08 16:26:18,310 INFO [main.py:798]
{rank 0/128} MD step = 132000 step time: 00:00:00.349930 Performance: 28.554 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:26:33,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 50.078 -32502 5488.6 -37991 -37991 0.0002143 0.00024763 0.00047622 1.8371e+05 2024-05-08 16:27:06,964 INFO [main.py:798]
{rank 0/128} MD step = 132100 step time: 00:00:00.415136 Performance: 28.558 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:27:20,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 49.575 -32639 5433.4 -38073 -38073 0.00019049 0.00024763 0.00038097 1.8386e+05 2024-05-08 16:27:53,630 INFO [main.py:798]
{rank 0/128} MD step = 132200 step time: 00:00:00.358387 Performance: 28.563 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:28:11,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 50.051 -32542 5485.6 -38027 -38027 -2.8573e-05 3.8097e-05 0.00030478 1.8398e+05 2024-05-08 16:28:50,776 INFO [main.py:798]
{rank 0/128} MD step = 132300 step time: 00:00:00.395502 Performance: 28.565 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:29:01,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 50.739 -32403 5561 -37964 -37964 0.00010477 0.00020001 0.00041907 1.8414e+05 2024-05-08 16:29:32,315 INFO [main.py:798]
{rank 0/128} MD step = 132400 step time: 00:00:00.394668 Performance: 28.571 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:29:47,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 50.288 -32513 5511.6 -38024 -38024 0.00019049 7.6195e-05 0.00028573 1.843e+05 2024-05-08 16:30:22,142 INFO [main.py:798]
{rank 0/128} MD step = 132500 step time: 00:00:00.383352 Performance: 28.575 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:30:35,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 49.894 -32620 5468.4 -38089 -38089 0.00011429 0.00024763 0.0003524 1.8443e+05 2024-05-08 16:31:06,871 INFO [main.py:798]
{rank 0/128} MD step = 132600 step time: 00:00:00.312795 Performance: 28.581 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:31:34,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 50.469 -32482 5531.4 -38014 -38014 0.00021906 0.00021906 0.0003143 1.8459e+05 2024-05-08 16:32:07,426 INFO [main.py:798]
{rank 0/128} MD step = 132700 step time: 00:00:00.364799 Performance: 28.581 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:32:18,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 50.236 -32564 5505.9 -38069 -38069 0.00024763 0.00024763 0.00043812 1.8475e+05 2024-05-08 16:32:50,532 INFO [main.py:798]
{rank 0/128} MD step = 132800 step time: 00:00:00.380239 Performance: 28.587 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:33:01,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 49.583 -32643 5434.3 -38077 -38077 0.00029525 0.00022858 0.00022858 1.8491e+05 2024-05-08 16:33:35,123 INFO [main.py:798]
{rank 0/128} MD step = 132900 step time: 00:00:00.353092 Performance: 28.592 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:33:45,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 49.688 -32663 5445.9 -38109 -38109 0.00023811 0.00026668 0.00032383 1.8504e+05 2024-05-08 16:34:20,572 INFO [main.py:798]
{rank 0/128} MD step = 133000 step time: 00:00:00.325654 Performance: 28.598 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:34:32,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 49.663 -32570 5443.2 -38014 -38014 7.6195e-05 0.00019049 0.00045717 1.8517e+05 2024-05-08 16:35:07,947 INFO [main.py:798]
{rank 0/128} MD step = 133100 step time: 00:00:00.357201 Performance: 28.602 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:35:20,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 49.651 -32510 5441.8 -37952 -37952 0.00017144 9.5243e-05 0.00032383 1.8534e+05 2024-05-08 16:35:54,827 INFO [main.py:798]
{rank 0/128} MD step = 133200 step time: 00:00:00.333535 Performance: 28.607 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:36:08,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 50.611 -32529 5547.1 -38077 -38077 0.00026668 0.00022858 0.00040002 1.8548e+05 2024-05-08 16:36:41,471 INFO [main.py:798]
{rank 0/128} MD step = 133300 step time: 00:00:00.363930 Performance: 28.612 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:36:58,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 49.832 -32562 5461.7 -38023 -38023 6.667e-05 0.00025716 0.00026668 1.8563e+05 2024-05-08 16:37:30,739 INFO [main.py:798]
{rank 0/128} MD step = 133400 step time: 00:00:00.320873 Performance: 28.616 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:37:45,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 50.25 -32600 5507.5 -38108 -38108 9.5243e-05 0.00022858 0.00037145 1.8575e+05 2024-05-08 16:38:19,250 INFO [main.py:798]
{rank 0/128} MD step = 133500 step time: 00:00:00.319752 Performance: 28.620 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:38:36,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 49.471 -32555 5422.1 -37977 -37977 0.00026668 0.00020001 0.00028573 1.8593e+05 2024-05-08 16:39:12,033 INFO [main.py:798]
{rank 0/128} MD step = 133600 step time: 00:00:00.315020 Performance: 28.623 ns/day 0.838 hours/ns 1.656 steps/s 2024-05-08 16:39:36,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 49.319 -32473 5405.5 -37878 -37878 0.00013334 0.00017144 0.00032383 1.8609e+05 2024-05-08 16:40:09,313 INFO [main.py:798]
{rank 0/128} MD step = 133700 step time: 00:00:00.417285 Performance: 28.624 ns/day 0.838 hours/ns 1.656 steps/s 2024-05-08 16:40:20,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 49.523 -32515 5427.8 -37943 -37943 0.00013334 0.00019049 0.00037145 1.8623e+05 2024-05-08 16:40:53,400 INFO [main.py:798]
{rank 0/128} MD step = 133800 step time: 00:00:00.324887 Performance: 28.630 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:41:09,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 49.212 -32698 5393.7 -38092 -38092 0 0.00019049 0.00028573 1.8634e+05 2024-05-08 16:41:45,174 INFO [main.py:798]
{rank 0/128} MD step = 133900 step time: 00:00:00.337965 Performance: 28.633 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:41:56,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 49.733 -32548 5450.8 -37999 -37999 0.00020001 0.00014763 0.00019049 1.8651e+05 2024-05-08 16:42:32,489 INFO [main.py:798]
{rank 0/128} MD step = 134000 step time: 00:00:00.381216 Performance: 28.638 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:42:46,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 50.604 -32521 5546.2 -38067 -38067 0.00012382 0.00022858 0.00027621 1.8665e+05 2024-05-08 16:43:18,633 INFO [main.py:798]
{rank 0/128} MD step = 134100 step time: 00:00:00.398711 Performance: 28.643 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:43:41,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 49.984 -32527 5478.3 -38005 -38005 -3.8097e-05 0.00015239 0.00036193 1.868e+05 2024-05-08 16:44:13,750 INFO [main.py:798]
{rank 0/128} MD step = 134200 step time: 00:00:00.398199 Performance: 28.644 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:44:28,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 50.222 -32595 5504.4 -38099 -38099 0.00015239 0.00019525 0.00036193 1.8694e+05 2024-05-08 16:45:01,175 INFO [main.py:798]
{rank 0/128} MD step = 134300 step time: 00:00:00.386087 Performance: 28.649 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:45:14,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 50.133 -32491 5494.6 -37986 -37986 0.00024763 0.00020954 0.00041907 1.871e+05 2024-05-08 16:46:03,718 INFO [main.py:798]
{rank 0/128} MD step = 134400 step time: 00:00:00.354087 Performance: 28.648 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:46:22,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 49.837 -32655 5462.2 -38117 -38117 0.00013334 0.00015239 0.00024763 1.8722e+05 2024-05-08 16:46:53,278 INFO [main.py:798]
{rank 0/128} MD step = 134500 step time: 00:00:00.323156 Performance: 28.652 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:47:10,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 50.19 -32551 5500.9 -38052 -38052 0.00013334 0.00030478 0.00034288 1.874e+05 2024-05-08 16:47:46,835 INFO [main.py:798]
{rank 0/128} MD step = 134600 step time: 00:00:00.332456 Performance: 28.654 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:47:59,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 50.559 -32339 5541.3 -37880 -37880 0.00015239 0.00012858 0.00024763 1.8754e+05 2024-05-08 16:48:35,975 INFO [main.py:798]
{rank 0/128} MD step = 134700 step time: 00:00:00.382162 Performance: 28.658 ns/day 0.837 hours/ns 1.658 steps/s 2024-05-08 16:48:48,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 50.306 -32572 5513.6 -38086 -38086 0.00022382 6.667e-05 0.00028573 1.8769e+05 2024-05-08 16:49:24,075 INFO [main.py:798]
{rank 0/128} MD step = 134800 step time: 00:00:00.339637 Performance: 28.663 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:49:46,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 49.829 -32640 5461.3 -38102 -38102 0.00013334 0.00028573 0.00026668 1.8785e+05 2024-05-08 16:50:16,091 INFO [main.py:798]
{rank 0/128} MD step = 134900 step time: 00:00:00.352908 Performance: 28.666 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:50:29,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 50.841 -32411 5572.2 -37983 -37983 0.00011429 0.00024763 0.00019049 1.8798e+05 2024-05-08 16:51:03,665 INFO [main.py:798]
{rank 0/128} MD step = 135000 step time: 00:00:00.293470 Performance: 28.670 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:51:15,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 50.082 -32453 5489 -37942 -37942 0.00017144 0.00020954 0.00028573 1.8812e+05 2024-05-08 16:51:48,634 INFO [main.py:798]
{rank 0/128} MD step = 135100 step time: 00:00:00.322625 Performance: 28.675 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:52:02,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 50.466 -32444 5531.1 -37975 -37975 0.00019525 9.5243e-05 0.00041907 1.8827e+05 2024-05-08 16:52:37,510 INFO [main.py:798]
{rank 0/128} MD step = 135200 step time: 00:00:00.334805 Performance: 28.679 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:52:51,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 49.754 -32581 5453.1 -38034 -38034 0.00011429 3.3335e-05 0.00041907 1.8841e+05 2024-05-08 16:53:27,827 INFO [main.py:798]
{rank 0/128} MD step = 135300 step time: 00:00:00.421693 Performance: 28.683 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:53:39,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 49.478 -32508 5422.8 -37931 -37931 0.00020001 2.8573e-05 0.00040002 1.8856e+05 2024-05-08 16:54:15,591 INFO [main.py:798]
{rank 0/128} MD step = 135400 step time: 00:00:00.426562 Performance: 28.687 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:54:34,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 49.956 -32518 5475.3 -37993 -37993 0.00019049 0.00024763 0.00043812 1.887e+05 2024-05-08 16:55:07,252 INFO [main.py:798]
{rank 0/128} MD step = 135500 step time: 00:00:00.395023 Performance: 28.690 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:55:18,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 50.171 -32544 5498.8 -38043 -38043 0.00024763 -7.6195e-05 0.00022144 1.8883e+05 2024-05-08 16:55:53,810 INFO [main.py:798]
{rank 0/128} MD step = 135600 step time: 00:00:00.360644 Performance: 28.695 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:56:05,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 50.318 -32423 5514.9 -37938 -37938 0.00013334 0 0.00020954 1.8899e+05 2024-05-08 16:56:36,134 INFO [main.py:798]
{rank 0/128} MD step = 135700 step time: 00:00:00.352228 Performance: 28.701 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:56:53,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 50.735 -32517 5560.6 -38078 -38078 -1.9049e-05 0.00020477 0.0004286 1.8914e+05 2024-05-08 16:57:22,507 INFO [main.py:798]
{rank 0/128} MD step = 135800 step time: 00:00:00.274817 Performance: 28.706 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:57:42,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 49.954 -32577 5475.1 -38052 -38052 0.00020954 0.00019049 0.00037621 1.8929e+05 2024-05-08 16:58:16,933 INFO [main.py:798]
{rank 0/128} MD step = 135900 step time: 00:00:00.339214 Performance: 28.708 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:58:33,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 49.721 -32566 5449.4 -38015 -38015 0.00014287 6.667e-05 0.00047622 1.8943e+05 2024-05-08 16:59:06,868 INFO [main.py:798]
{rank 0/128} MD step = 136000 step time: 00:00:00.432773 Performance: 28.712 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 16:59:32,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 50.831 -32438 5571.2 -38009 -38009 0.00026668 3.8097e-05 0.00025716 1.896e+05 2024-05-08 17:00:06,830 INFO [main.py:798]
{rank 0/128} MD step = 136100 step time: 00:00:00.416871 Performance: 28.712 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 17:00:19,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 50.733 -32534 5560.4 -38095 -38095 3.8097e-05 0.00023811 0.00029525 1.8972e+05 2024-05-08 17:00:53,857 INFO [main.py:798]
{rank 0/128} MD step = 136200 step time: 00:00:00.378972 Performance: 28.717 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 17:01:08,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 50.141 -32534 5495.5 -38029 -38029 0.00022858 2.8573e-05 0.00033335 1.8988e+05 2024-05-08 17:01:38,896 INFO [main.py:798]
{rank 0/128} MD step = 136300 step time: 00:00:00.352784 Performance: 28.722 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 17:01:57,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 50.403 -32524 5524.2 -38049 -38049 0.00024763 0.00037145 0.00038097 1.9005e+05 2024-05-08 17:02:29,287 INFO [main.py:798]
{rank 0/128} MD step = 136400 step time: 00:00:00.321406 Performance: 28.725 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 17:02:44,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 50.332 -32562 5516.5 -38079 -38079 0.00026668 0.00013572 0.0004286 1.902e+05 2024-05-08 17:03:19,140 INFO [main.py:798]
{rank 0/128} MD step = 136500 step time: 00:00:00.318546 Performance: 28.729 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:03:31,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 50.994 -32498 5589 -38087 -38087 0.00020954 0.00020954 0.00026668 1.9033e+05 2024-05-08 17:04:05,507 INFO [main.py:798]
{rank 0/128} MD step = 136600 step time: 00:00:00.318296 Performance: 28.734 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:04:18,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 50.068 -32645 5487.6 -38132 -38132 0.00030478 6.667e-05 0.00037145 1.9048e+05 2024-05-08 17:04:56,731 INFO [main.py:798]
{rank 0/128} MD step = 136700 step time: 00:00:00.328843 Performance: 28.737 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:05:09,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 49.948 -32731 5474.3 -38205 -38205 2.3811e-05 0.00019049 0.00024763 1.9062e+05 2024-05-08 17:06:01,091 INFO [main.py:798]
{rank 0/128} MD step = 136800 step time: 00:00:00.353302 Performance: 28.735 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:06:16,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 50.282 -32584 5511 -38095 -38095 7.6195e-05 0.00030478 0.00049527 1.9079e+05 2024-05-08 17:06:54,225 INFO [main.py:798]
{rank 0/128} MD step = 136900 step time: 00:00:00.371907 Performance: 28.738 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:07:13,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 49.562 -32670 5432.1 -38102 -38102 0.00017144 0.00019049 0.0003143 1.9094e+05 2024-05-08 17:07:49,531 INFO [main.py:798]
{rank 0/128} MD step = 137000 step time: 00:00:00.310709 Performance: 28.739 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:08:06,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 49.992 -32679 5479.2 -38158 -38158 -7.6195e-05 2.8573e-05 0.00032383 1.9105e+05 2024-05-08 17:08:47,937 INFO [main.py:798]
{rank 0/128} MD step = 137100 step time: 00:00:00.347377 Performance: 28.740 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:09:01,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 50.47 -32526 5531.6 -38058 -38058 0.00016191 0.00022858 0.00034288 1.9123e+05 2024-05-08 17:09:38,114 INFO [main.py:798]
{rank 0/128} MD step = 137200 step time: 00:00:00.382488 Performance: 28.744 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:09:57,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 49.93 -32710 5472.4 -38183 -38183 0.00013334 0.00020001 0.00045717 1.9131e+05 2024-05-08 17:10:32,652 INFO [main.py:798]
{rank 0/128} MD step = 137300 step time: 00:00:00.301120 Performance: 28.745 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:10:42,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 49.531 -32700 5428.7 -38129 -38129 0.00022858 0.00017144 0.00023811 1.9148e+05 2024-05-08 17:11:18,229 INFO [main.py:798]
{rank 0/128} MD step = 137400 step time: 00:00:00.343380 Performance: 28.751 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:11:44,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 50.678 -32548 5554.4 -38102 -38102 0.00022858 0.00022858 0.00030478 1.9163e+05 2024-05-08 17:12:20,770 INFO [main.py:798]
{rank 0/128} MD step = 137500 step time: 00:00:00.374889 Performance: 28.750 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:12:35,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 50.598 -32550 5545.6 -38095 -38095 7.6195e-05 0.00013334 0.00024763 1.9177e+05 2024-05-08 17:13:12,379 INFO [main.py:798]
{rank 0/128} MD step = 137600 step time: 00:00:00.422587 Performance: 28.753 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:13:22,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 50.453 -32707 5529.7 -38237 -38237 0.00011429 0 0.00027621 1.919e+05 2024-05-08 17:13:55,025 INFO [main.py:798]
{rank 0/128} MD step = 137700 step time: 00:00:00.405968 Performance: 28.759 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:14:06,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 49.879 -32648 5466.8 -38115 -38115 0.00020001 0.00015239 0.00013334 1.9206e+05 2024-05-08 17:14:42,123 INFO [main.py:798]
{rank 0/128} MD step = 137800 step time: 00:00:00.323781 Performance: 28.763 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:14:55,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 49.505 -32589 5425.8 -38015 -38015 0.00011429 0.00024763 0.00022858 1.9219e+05 2024-05-08 17:15:31,523 INFO [main.py:798]
{rank 0/128} MD step = 137900 step time: 00:00:00.359681 Performance: 28.767 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:16:05,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 49.826 -32686 5461 -38147 -38147 0.00028573 0.00024763 0.00030478 1.9231e+05 2024-05-08 17:16:44,473 INFO [main.py:798]
{rank 0/128} MD step = 138000 step time: 00:00:00.388719 Performance: 28.762 ns/day 0.834 hours/ns 1.664 steps/s 2024-05-08 17:16:57,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 50.508 -32673 5535.8 -38208 -38208 0.00014763 0.00010001 0.00040002 1.9245e+05 2024-05-08 17:17:29,846 INFO [main.py:798]
{rank 0/128} MD step = 138100 step time: 00:00:00.339481 Performance: 28.768 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:17:45,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 49.917 -32586 5471 -38057 -38057 2.8573e-05 0.00021906 0.00018096 1.9261e+05 2024-05-08 17:18:18,118 INFO [main.py:798]
{rank 0/128} MD step = 138200 step time: 00:00:00.380556 Performance: 28.772 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:18:28,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 49.575 -32689 5433.5 -38122 -38122 0.00018096 7.6195e-05 0.0003905 1.9276e+05 2024-05-08 17:19:03,668 INFO [main.py:798]
{rank 0/128} MD step = 138300 step time: 00:00:00.397497 Performance: 28.777 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:19:15,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 49.695 -32793 5446.6 -38239 -38239 0.00011429 0.00022858 0.00028573 1.9289e+05 2024-05-08 17:19:46,404 INFO [main.py:798]
{rank 0/128} MD step = 138400 step time: 00:00:00.321608 Performance: 28.783 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:20:09,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 50.032 -32508 5483.6 -37992 -37992 0.00021906 0.00026668 0.00041431 1.9306e+05 2024-05-08 17:20:44,821 INFO [main.py:798]
{rank 0/128} MD step = 138500 step time: 00:00:01.539138 Performance: 28.783 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:20:57,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 50.849 -32591 5573.1 -38164 -38164 0.00016191 0.00022858 0.00041907 1.9319e+05 2024-05-08 17:21:27,499 INFO [main.py:798]
{rank 0/128} MD step = 138600 step time: 00:00:00.323196 Performance: 28.789 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:21:39,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 49.333 -32657 5406.9 -38064 -38064 4.286e-05 0.00020954 0.00030954 1.9336e+05 2024-05-08 17:22:12,750 INFO [main.py:798]
{rank 0/128} MD step = 138700 step time: 00:00:00.332582 Performance: 28.794 ns/day 0.833 hours/ns 1.666 steps/s 2024-05-08 17:22:26,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 50.616 -32608 5547.5 -38156 -38156 0 0 0.00047622 1.9346e+05 2024-05-08 17:22:57,585 INFO [main.py:798]
{rank 0/128} MD step = 138800 step time: 00:00:00.319209 Performance: 28.800 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:23:19,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 50.881 -32533 5576.6 -38110 -38110 -1.9049e-05 0.00011429 0.00015239 1.9362e+05 2024-05-08 17:23:54,136 INFO [main.py:798]
{rank 0/128} MD step = 138900 step time: 00:00:00.391797 Performance: 28.801 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:24:10,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 49.728 -32626 5450.3 -38076 -38076 0.00011429 0.00017144 0.0004286 1.9376e+05 2024-05-08 17:24:43,998 INFO [main.py:798]
{rank 0/128} MD step = 139000 step time: 00:00:00.383200 Performance: 28.804 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:24:54,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 49.551 -32697 5430.9 -38128 -38128 0.00018096 0.00020001 0.00040002 1.939e+05 2024-05-08 17:25:28,705 INFO [main.py:798]
{rank 0/128} MD step = 139100 step time: 00:00:00.375362 Performance: 28.810 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:25:53,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 49.736 -32682 5451.1 -38133 -38133 -0.00015715 -0.00017144 0.00019049 1.9407e+05 2024-05-08 17:26:29,395 INFO [main.py:798]
{rank 0/128} MD step = 139200 step time: 00:00:00.368331 Performance: 28.809 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:26:42,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 50.056 -32599 5486.2 -38085 -38085 0.00020954 0.00026668 0.00033811 1.9426e+05 2024-05-08 17:27:19,188 INFO [main.py:798]
{rank 0/128} MD step = 139300 step time: 00:00:00.340678 Performance: 28.813 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:27:30,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 49.856 -32681 5464.3 -38145 -38145 0.00012382 0.00018096 0.00030478 1.9441e+05 2024-05-08 17:28:07,521 INFO [main.py:798]
{rank 0/128} MD step = 139400 step time: 00:00:00.375171 Performance: 28.817 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:28:19,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 49.801 -32649 5458.3 -38107 -38107 8.0957e-05 0.00020954 0.00032383 1.9454e+05 2024-05-08 17:28:58,295 INFO [main.py:798]
{rank 0/128} MD step = 139500 step time: 00:00:00.373965 Performance: 28.820 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:29:14,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 50.427 -32597 5526.8 -38123 -38123 0.00022858 0.00013334 0.00020001 1.947e+05 2024-05-08 17:29:49,476 INFO [main.py:798]
{rank 0/128} MD step = 139600 step time: 00:00:00.312721 Performance: 28.823 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:30:01,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 49.878 -32676 5466.7 -38143 -38143 0.00026668 0.00013334 0.00034288 1.9483e+05 2024-05-08 17:30:39,750 INFO [main.py:798]
{rank 0/128} MD step = 139700 step time: 00:00:00.408054 Performance: 28.826 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:30:52,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 51.059 -32612 5596.1 -38208 -38208 0.00011429 0.00017144 0.00036193 1.9498e+05 2024-05-08 17:31:25,484 INFO [main.py:798]
{rank 0/128} MD step = 139800 step time: 00:00:00.353437 Performance: 28.831 ns/day 0.832 hours/ns 1.668 steps/s 2024-05-08 17:31:39,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 50.358 -32707 5519.3 -38226 -38226 -2.8573e-05 7.6195e-05 0.00022858 1.9512e+05 2024-05-08 17:32:12,052 INFO [main.py:798]
{rank 0/128} MD step = 139900 step time: 00:00:00.407425 Performance: 28.836 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:32:25,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 49.909 -32707 5470 -38177 -38177 0.00022858 0.00022858 0.00029525 1.9528e+05 2024-05-08 17:32:59,294 INFO [main.py:798]
{rank 0/128} MD step = 140000 step time: 00:00:00.315137 Performance: 28.840 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:33:14,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 50.925 -32499 5581.4 -38080 -38080 0.00024763 0.00011429 0.00030478 1.9541e+05 2024-05-08 17:33:50,556 INFO [main.py:798]
{rank 0/128} MD step = 140100 step time: 00:00:00.345874 Performance: 28.843 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:34:01,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 49.919 -32691 5471.2 -38162 -38162 9.5243e-06 0.00027621 0.00019049 1.9552e+05 2024-05-08 17:34:35,162 INFO [main.py:798]
{rank 0/128} MD step = 140200 step time: 00:00:00.330167 Performance: 28.848 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:34:48,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 49.705 -32679 5447.7 -38127 -38127 0.00019049 0.00020954 0.0003524 1.957e+05 2024-05-08 17:35:23,696 INFO [main.py:798]
{rank 0/128} MD step = 140300 step time: 00:00:00.306944 Performance: 28.852 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:35:36,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 50.802 -32435 5567.9 -38003 -38003 0.00015239 0.00024763 0.00025716 1.9586e+05 2024-05-08 17:36:07,838 INFO [main.py:798]
{rank 0/128} MD step = 140400 step time: 00:00:00.345280 Performance: 28.858 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:36:21,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 49.679 -32722 5444.9 -38167 -38167 0.0001381 0.00023335 0.00033335 1.9598e+05 2024-05-08 17:37:00,211 INFO [main.py:798]
{rank 0/128} MD step = 140500 step time: 00:00:00.342062 Performance: 28.860 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:37:11,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 50.497 -32607 5534.6 -38142 -38142 0.00015239 0.00019049 0.00030478 1.9616e+05 2024-05-08 17:37:48,558 INFO [main.py:798]
{rank 0/128} MD step = 140600 step time: 00:00:00.324802 Performance: 28.864 ns/day 0.831 hours/ns 1.670 steps/s 2024-05-08 17:38:00,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 50.937 -32543 5582.7 -38126 -38126 0.00011429 0.00014287 0.00018096 1.9627e+05 2024-05-08 17:38:38,884 INFO [main.py:798]
{rank 0/128} MD step = 140700 step time: 00:00:00.377503 Performance: 28.868 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:38:56,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 50.04 -32595 5484.4 -38080 -38080 0.00016191 0.00019049 0.00024763 1.9643e+05 2024-05-08 17:39:29,533 INFO [main.py:798]
{rank 0/128} MD step = 140800 step time: 00:00:00.319497 Performance: 28.871 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:39:43,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 49.342 -32697 5407.9 -38104 -38104 0.00013334 0.00015239 0.0003524 1.9659e+05 2024-05-08 17:40:23,785 INFO [main.py:798]
{rank 0/128} MD step = 140900 step time: 00:00:00.381406 Performance: 28.873 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:40:35,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 50.546 -32618 5539.9 -38158 -38158 0.00015239 0.00011429 0.00032859 1.9676e+05 2024-05-08 17:41:09,203 INFO [main.py:798]
{rank 0/128} MD step = 141000 step time: 00:00:00.392366 Performance: 28.878 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:41:27,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 49.736 -32733 5451.2 -38184 -38184 0.00010477 0.00027621 0.00034288 1.9687e+05 2024-05-08 17:42:02,010 INFO [main.py:798]
{rank 0/128} MD step = 141100 step time: 00:00:00.379710 Performance: 28.880 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:42:11,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 50.417 -32643 5525.7 -38168 -38168 0.00022858 0.00020954 0.0003524 1.9701e+05 2024-05-08 17:42:46,521 INFO [main.py:798]
{rank 0/128} MD step = 141200 step time: 00:00:00.341675 Performance: 28.885 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:42:57,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 49.301 -32746 5403.5 -38150 -38150 0.0003143 0.00021906 0.00041907 1.9717e+05 2024-05-08 17:43:31,346 INFO [main.py:798]
{rank 0/128} MD step = 141300 step time: 00:00:00.321073 Performance: 28.890 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:43:49,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 49.839 -32658 5462.5 -38120 -38120 0.00011429 0.00019049 0.00032383 1.9735e+05 2024-05-08 17:44:23,258 INFO [main.py:798]
{rank 0/128} MD step = 141400 step time: 00:00:00.261687 Performance: 28.893 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:45:14,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 50.337 -32618 5517 -38135 -38135 0.00015239 0.00024763 0.00038097 1.975e+05 2024-05-08 17:45:46,483 INFO [main.py:798]
{rank 0/128} MD step = 141500 step time: 00:00:00.346316 Performance: 28.885 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:46:04,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 50.189 -32629 5500.8 -38130 -38130 0.00020954 0.00019525 0.00049527 1.9762e+05 2024-05-08 17:46:43,601 INFO [main.py:798]
{rank 0/128} MD step = 141600 step time: 00:00:00.348610 Performance: 28.886 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:46:54,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 49.817 -32738 5460 -38198 -38198 0.00013334 0.0001262 0.00041907 1.9774e+05 2024-05-08 17:47:27,069 INFO [main.py:798]
{rank 0/128} MD step = 141700 step time: 00:00:00.280802 Performance: 28.892 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:47:54,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 50.512 -32627 5536.1 -38163 -38163 0.00023811 0.00011429 0.00024763 1.9789e+05 2024-05-08 17:48:29,793 INFO [main.py:798]
{rank 0/128} MD step = 141800 step time: 00:00:00.294498 Performance: 28.891 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:48:50,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 49.421 -32710 5416.6 -38127 -38127 0.00020001 2.8573e-05 0.00038097 1.9804e+05 2024-05-08 17:49:24,081 INFO [main.py:798]
{rank 0/128} MD step = 141900 step time: 00:00:00.304952 Performance: 28.892 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:49:35,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 50.263 -32627 5508.9 -38136 -38136 0.00022858 0.00024763 0.00018096 1.982e+05 2024-05-08 17:50:12,844 INFO [main.py:798]
{rank 0/128} MD step = 142000 step time: 00:00:00.315191 Performance: 28.896 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:50:23,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 49.488 -32665 5424 -38089 -38089 5.7146e-05 0.0002524 0.00026668 1.9832e+05 2024-05-08 17:50:56,571 INFO [main.py:798]
{rank 0/128} MD step = 142100 step time: 00:00:00.299633 Performance: 28.902 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:51:11,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 50.214 -32606 5503.5 -38110 -38110 0.00024763 0.00010477 0.00032383 1.9847e+05 2024-05-08 17:51:44,699 INFO [main.py:798]
{rank 0/128} MD step = 142200 step time: 00:00:00.269534 Performance: 28.906 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:51:55,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 50.06 -32677 5486.6 -38163 -38163 0.00020954 5.7146e-05 0.00030478 1.9861e+05 2024-05-08 17:52:28,004 INFO [main.py:798]
{rank 0/128} MD step = 142300 step time: 00:00:00.350618 Performance: 28.911 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:52:41,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 50.428 -32683 5527 -38210 -38210 0.00010477 0.00011429 0.00033573 1.9874e+05 2024-05-08 17:53:15,233 INFO [main.py:798]
{rank 0/128} MD step = 142400 step time: 00:00:00.292622 Performance: 28.915 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:53:26,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 50.006 -32794 5480.7 -38274 -38274 0.00012382 0.00011429 0.00040955 1.9887e+05 2024-05-08 17:54:04,611 INFO [main.py:798]
{rank 0/128} MD step = 142500 step time: 00:00:00.271070 Performance: 28.919 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:54:22,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 49.52 -32633 5427.4 -38061 -38061 0.00020001 0.00019049 0.00045717 1.9903e+05 2024-05-08 17:54:58,143 INFO [main.py:798]
{rank 0/128} MD step = 142600 step time: 00:00:00.308644 Performance: 28.921 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:55:08,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 50.134 -32770 5494.8 -38265 -38265 3.8097e-05 7.6195e-05 0.00041907 1.9915e+05 2024-05-08 17:55:42,158 INFO [main.py:798]
{rank 0/128} MD step = 142700 step time: 00:00:00.289317 Performance: 28.926 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:55:56,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 49.928 -32756 5472.1 -38229 -38229 0.00019049 0.00030478 0.00030478 1.993e+05 2024-05-08 17:56:30,450 INFO [main.py:798]
{rank 0/128} MD step = 142800 step time: 00:00:00.297706 Performance: 28.930 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:56:49,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 49.559 -32620 5431.7 -38052 -38052 0.00016191 9.5243e-05 0.00022858 1.9946e+05 2024-05-08 17:57:26,841 INFO [main.py:798]
{rank 0/128} MD step = 142900 step time: 00:00:00.291449 Performance: 28.931 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:57:38,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 49.075 -32773 5378.7 -38152 -38152 0.00017144 0.00024763 0.00045717 1.996e+05 2024-05-08 17:58:16,994 INFO [main.py:798]
{rank 0/128} MD step = 143000 step time: 00:00:00.345945 Performance: 28.935 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 17:58:31,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 49.449 -32729 5419.7 -38149 -38149 0.00024763 0.00026668 0.00044288 1.9974e+05 2024-05-08 17:59:06,275 INFO [main.py:798]
{rank 0/128} MD step = 143100 step time: 00:00:00.334116 Performance: 28.938 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 17:59:19,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 50.629 -32626 5549 -38175 -38175 9.5243e-06 0.00022858 0.00040955 1.999e+05 2024-05-08 17:59:55,757 INFO [main.py:798]
{rank 0/128} MD step = 143200 step time: 00:00:00.326531 Performance: 28.942 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 18:00:05,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 50.47 -32583 5531.6 -38114 -38114 0.00019049 4.7622e-05 0.00028573 2.0003e+05 2024-05-08 18:00:43,413 INFO [main.py:798]
{rank 0/128} MD step = 143300 step time: 00:00:00.358645 Performance: 28.946 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 18:01:09,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 49.837 -32622 5462.2 -38085 -38085 -0.0001381 0.00020001 0.00023811 2.0018e+05 2024-05-08 18:01:39,749 INFO [main.py:798]
{rank 0/128} MD step = 143400 step time: 00:00:00.406727 Performance: 28.947 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 18:01:54,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 49.893 -32657 5468.4 -38125 -38125 0.00030002 9.5243e-05 0.00030478 2.0034e+05 2024-05-08 18:02:27,415 INFO [main.py:798]
{rank 0/128} MD step = 143500 step time: 00:00:00.342530 Performance: 28.951 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 18:02:40,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 49.8 -32662 5458.1 -38120 -38120 0.00019525 0.00024763 0.00035716 2.0047e+05 2024-05-08 18:03:13,628 INFO [main.py:798]
{rank 0/128} MD step = 143600 step time: 00:00:00.312417 Performance: 28.955 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 18:03:25,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 50.571 -32590 5542.6 -38133 -38133 0.00026668 0.00015239 0.00032383 2.0063e+05 2024-05-08 18:04:03,067 INFO [main.py:798]
{rank 0/128} MD step = 143700 step time: 00:00:00.361125 Performance: 28.959 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 18:04:16,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 49.862 -32678 5464.9 -38143 -38143 7.6195e-05 0.00026668 0.00030478 2.0077e+05 2024-05-08 18:04:46,630 INFO [main.py:798]
{rank 0/128} MD step = 143800 step time: 00:00:00.273175 Performance: 28.964 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 18:04:58,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 49.6 -32600 5436.2 -38036 -38036 0.00021906 7.6195e-05 0.00030954 2.0092e+05 2024-05-08 18:05:35,082 INFO [main.py:798]
{rank 0/128} MD step = 143900 step time: 00:00:00.294607 Performance: 28.968 ns/day 0.828 hours/ns 1.676 steps/s 2024-05-08 18:05:51,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 50.192 -32528 5501.1 -38029 -38029 0.00015239 0.00024763 0.00034288 2.0106e+05 2024-05-08 18:06:28,529 INFO [main.py:798]
{rank 0/128} MD step = 144000 step time: 00:00:00.275203 Performance: 28.970 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:06:42,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 50.086 -32589 5489.5 -38079 -38079 0.00019049 0.00011429 0.00044764 2.0124e+05 2024-05-08 18:07:18,809 INFO [main.py:798]
{rank 0/128} MD step = 144100 step time: 00:00:00.330724 Performance: 28.973 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:07:34,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 50.45 -32516 5529.4 -38046 -38046 0.0003143 0.00021906 0.00045717 2.0138e+05 2024-05-08 18:08:06,655 INFO [main.py:798]
{rank 0/128} MD step = 144200 step time: 00:00:00.290324 Performance: 28.977 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:08:19,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 49.805 -32611 5458.6 -38070 -38070 0.00024763 0.00019049 0.00047622 2.015e+05 2024-05-08 18:08:51,751 INFO [main.py:798]
{rank 0/128} MD step = 144300 step time: 00:00:00.317506 Performance: 28.982 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:09:06,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 50.273 -32615 5509.9 -38125 -38125 0.00026668 0.00026192 0.00045717 2.0165e+05 2024-05-08 18:09:44,815 INFO [main.py:798]
{rank 0/128} MD step = 144400 step time: 00:00:00.315138 Performance: 28.985 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:10:09,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 50.797 -32505 5567.4 -38072 -38072 0.00026668 0.00027144 0.00028573 2.0178e+05 2024-05-08 18:10:46,888 INFO [main.py:798]
{rank 0/128} MD step = 144500 step time: 00:00:00.292004 Performance: 28.984 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:11:01,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 49.99 -32528 5479 -38007 -38007 7.6195e-05 0.00024287 0.00022858 2.0194e+05 2024-05-08 18:11:37,803 INFO [main.py:798]
{rank 0/128} MD step = 144600 step time: 00:00:00.366349 Performance: 28.987 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 18:11:50,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 49.574 -32563 5433.4 -37997 -37997 0.00015239 0.00011429 0.00036193 2.0209e+05 2024-05-08 18:12:27,153 INFO [main.py:798]
{rank 0/128} MD step = 144700 step time: 00:00:00.355622 Performance: 28.990 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 18:12:39,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 50.38 -32463 5521.7 -37985 -37985 3.8097e-05 0.00017144 0.00025716 2.0224e+05 2024-05-08 18:13:12,720 INFO [main.py:798]
{rank 0/128} MD step = 144800 step time: 00:00:00.358319 Performance: 28.995 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 18:13:44,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 49.802 -32638 5458.3 -38097 -38097 5.7146e-05 0.00011429 0.00037621 2.0237e+05 2024-05-08 18:14:20,011 INFO [main.py:798]
{rank 0/128} MD step = 144900 step time: 00:00:00.326551 Performance: 28.992 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 18:14:32,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 50.221 -32391 5504.3 -37895 -37895 0.00026668 0.00013334 0.00038097 2.0253e+05 2024-05-08 18:15:09,594 INFO [main.py:798]
{rank 0/128} MD step = 145000 step time: 00:00:00.323876 Performance: 28.996 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 18:15:21,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 49.69 -32572 5446.1 -38018 -38018 0.00019525 0.00022858 0.00043812 2.0264e+05 2024-05-08 18:15:58,632 INFO [main.py:798]
{rank 0/128} MD step = 145100 step time: 00:00:00.329610 Performance: 28.999 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 18:16:08,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 50.057 -32607 5486.3 -38093 -38093 0.00013334 0.00021906 0.00037621 2.0276e+05 2024-05-08 18:16:44,437 INFO [main.py:798]
{rank 0/128} MD step = 145200 step time: 00:00:00.397460 Performance: 29.004 ns/day 0.827 hours/ns 1.678 steps/s 2024-05-08 18:17:00,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 49.499 -32660 5425.2 -38086 -38086 0.00023811 0.00013334 0.00043812 2.0291e+05 2024-05-08 18:17:32,673 INFO [main.py:798]
{rank 0/128} MD step = 145300 step time: 00:00:00.350306 Performance: 29.008 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:17:43,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 50.028 -32604 5483.1 -38088 -38088 0.00011429 7.6195e-05 0.0003143 2.0306e+05 2024-05-08 18:18:19,384 INFO [main.py:798]
{rank 0/128} MD step = 145400 step time: 00:00:00.367687 Performance: 29.012 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:18:31,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 49.909 -32543 5470.1 -38013 -38013 0.00015239 0 0.00030478 2.0322e+05 2024-05-08 18:19:06,442 INFO [main.py:798]
{rank 0/128} MD step = 145500 step time: 00:00:00.331776 Performance: 29.016 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:19:47,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 50.019 -32578 5482.1 -38060 -38060 0.00015239 0.00022858 0.00030478 2.0336e+05 2024-05-08 18:20:21,577 INFO [main.py:798]
{rank 0/128} MD step = 145600 step time: 00:00:00.441540 Performance: 29.011 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:20:56,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 50.504 -32575 5535.3 -38111 -38111 0.00014763 0.00019049 0.00034288 2.0348e+05 2024-05-08 18:21:32,369 INFO [main.py:798]
{rank 0/128} MD step = 145700 step time: 00:00:00.311221 Performance: 29.007 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:21:43,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 50.07 -32510 5487.7 -37998 -37998 0.00011429 0.00024763 0.00022858 2.0363e+05 2024-05-08 18:22:22,602 INFO [main.py:798]
{rank 0/128} MD step = 145800 step time: 00:00:00.292621 Performance: 29.010 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:22:36,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 49.553 -32617 5431.1 -38048 -38048 0.00022858 0.00018096 0.00032383 2.0377e+05 2024-05-08 18:23:09,487 INFO [main.py:798]
{rank 0/128} MD step = 145900 step time: 00:00:00.307365 Performance: 29.014 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:23:21,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 49.7 -32525 5447.2 -37972 -37972 7.6195e-05 0.00022858 0.00036193 2.0392e+05 2024-05-08 18:23:57,644 INFO [main.py:798]
{rank 0/128} MD step = 146000 step time: 00:00:00.383667 Performance: 29.018 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 18:24:08,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 49.735 -32420 5451 -37871 -37871 0.00026668 0.00020954 0.00043812 2.0408e+05 2024-05-08 18:24:44,887 INFO [main.py:798]
{rank 0/128} MD step = 146100 step time: 00:00:00.443534 Performance: 29.022 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 18:25:01,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 49.697 -32591 5446.8 -38038 -38038 0.00012382 3.8097e-05 0.00040955 2.0419e+05 2024-05-08 18:25:35,309 INFO [main.py:798]
{rank 0/128} MD step = 146200 step time: 00:00:00.292519 Performance: 29.025 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 18:25:48,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 50.889 -32479 5577.5 -38056 -38056 0.00011429 0.00016191 0.00038097 2.0437e+05 2024-05-08 18:26:24,611 INFO [main.py:798]
{rank 0/128} MD step = 146300 step time: 00:00:00.297344 Performance: 29.029 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 18:26:35,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 48.939 -32738 5363.8 -38101 -38101 0.00012382 0.0001381 0.00023811 2.0445e+05 2024-05-08 18:27:10,318 INFO [main.py:798]
{rank 0/128} MD step = 146400 step time: 00:00:00.361309 Performance: 29.033 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 18:27:21,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 49.441 -32544 5418.8 -37962 -37962 7.6195e-05 0.00020477 0.00028097 2.0463e+05 2024-05-08 18:27:58,803 INFO [main.py:798]
{rank 0/128} MD step = 146500 step time: 00:00:00.409586 Performance: 29.037 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 18:28:09,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 50.281 -32485 5510.9 -37996 -37996 0.00036193 0.00023811 0.00037145 2.0475e+05 2024-05-08 18:28:45,662 INFO [main.py:798]
{rank 0/128} MD step = 146600 step time: 00:00:00.325678 Performance: 29.041 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 18:29:00,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 49.353 -32709 5409.1 -38118 -38118 0.00020001 0.00026668 0.00026668 2.0487e+05 2024-05-08 18:29:31,789 INFO [main.py:798]
{rank 0/128} MD step = 146700 step time: 00:00:00.310761 Performance: 29.046 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 18:29:45,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 50.225 -32512 5504.7 -38016 -38016 0.00023811 0.00017144 0.00040002 2.0506e+05 2024-05-08 18:30:21,826 INFO [main.py:798]
{rank 0/128} MD step = 146800 step time: 00:00:00.334487 Performance: 29.049 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 18:30:33,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 49.553 -32643 5431.1 -38074 -38074 7.6195e-05 0.00028573 0.00038574 2.0519e+05 2024-05-08 18:31:17,430 INFO [main.py:798]
{rank 0/128} MD step = 146900 step time: 00:00:00.359636 Performance: 29.050 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 18:31:28,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 50.473 -32513 5531.9 -38045 -38045 0.00024763 0.00024763 0.00030478 2.0538e+05 2024-05-08 18:32:06,052 INFO [main.py:798]
{rank 0/128} MD step = 147000 step time: 00:00:00.388307 Performance: 29.054 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 18:32:21,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 49.916 -32580 5470.8 -38051 -38051 0.00020477 0.00016191 0.0003143 2.0552e+05 2024-05-08 18:32:57,068 INFO [main.py:798]
{rank 0/128} MD step = 147100 step time: 00:00:00.378803 Performance: 29.057 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:33:07,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 49.226 -32631 5395.3 -38026 -38026 0.00012382 0.00020001 0.0002524 2.0568e+05 2024-05-08 18:33:44,308 INFO [main.py:798]
{rank 0/128} MD step = 147200 step time: 00:00:00.405577 Performance: 29.061 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:33:57,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 50.044 -32579 5484.9 -38064 -38064 0.00022858 0.00022858 0.00030478 2.058e+05 2024-05-08 18:34:29,696 INFO [main.py:798]
{rank 0/128} MD step = 147300 step time: 00:00:00.348774 Performance: 29.065 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:34:45,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 50.166 -32553 5498.2 -38051 -38051 0.00015239 9.5243e-05 0.0003905 2.0597e+05 2024-05-08 18:35:18,704 INFO [main.py:798]
{rank 0/128} MD step = 147400 step time: 00:00:00.368965 Performance: 29.069 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:35:28,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 50.256 -32557 5508.2 -38065 -38065 0.00023811 0.00038097 0.00043812 2.0613e+05 2024-05-08 18:36:05,992 INFO [main.py:798]
{rank 0/128} MD step = 147500 step time: 00:00:00.323347 Performance: 29.073 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:36:28,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 49.189 -32688 5391.1 -38079 -38079 0.00013334 9.0481e-05 0.00036193 2.0627e+05 2024-05-08 18:37:03,660 INFO [main.py:798]
{rank 0/128} MD step = 147600 step time: 00:00:00.331008 Performance: 29.073 ns/day 0.825 hours/ns 1.682 steps/s 2024-05-08 18:37:17,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 50.019 -32658 5482.2 -38140 -38140 0.00015239 0.00030478 0.00018096 2.0644e+05 2024-05-08 18:37:50,141 INFO [main.py:798]
{rank 0/128} MD step = 147700 step time: 00:00:00.321399 Performance: 29.078 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:37:59,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 50.282 -32585 5510.9 -38096 -38096 7.6195e-05 0.0002524 0.00041907 2.0657e+05 2024-05-08 18:38:34,233 INFO [main.py:798]
{rank 0/128} MD step = 147800 step time: 00:00:00.325989 Performance: 29.083 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:38:48,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 49.959 -32597 5475.5 -38073 -38073 0.00018096 9.5243e-06 0.00034288 2.0673e+05 2024-05-08 18:39:21,580 INFO [main.py:798]
{rank 0/128} MD step = 147900 step time: 00:00:00.314916 Performance: 29.087 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:39:44,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 50.453 -32566 5529.7 -38096 -38096 0.00011429 6.667e-05 0.00037145 2.0685e+05 2024-05-08 18:40:17,321 INFO [main.py:798]
{rank 0/128} MD step = 148000 step time: 00:00:00.356859 Performance: 29.088 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:40:41,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 50.626 -32680 5548.7 -38229 -38229 0.00022382 0.00022858 0.0003143 2.0697e+05 2024-05-08 18:41:14,589 INFO [main.py:798]
{rank 0/128} MD step = 148100 step time: 00:00:00.412110 Performance: 29.089 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:41:23,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 49.415 -32809 5416 -38225 -38225 0.00015239 0.00019049 0.00030478 2.0712e+05 2024-05-08 18:41:55,220 INFO [main.py:798]
{rank 0/128} MD step = 148200 step time: 00:00:00.265790 Performance: 29.095 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:42:07,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 50.764 -32607 5563.8 -38171 -38171 9.5243e-05 0.00022858 0.00032383 2.0725e+05 2024-05-08 18:42:40,542 INFO [main.py:798]
{rank 0/128} MD step = 148300 step time: 00:00:00.273996 Performance: 29.099 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:43:01,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 50.074 -32644 5488.1 -38133 -38133 0.00013334 0.00021906 0.00038097 2.0741e+05 2024-05-08 18:43:36,068 INFO [main.py:798]
{rank 0/128} MD step = 148400 step time: 00:00:00.369300 Performance: 29.101 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:43:46,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 50.242 -32701 5506.6 -38207 -38207 0.00010001 0.00024763 0.00030478 2.0755e+05 2024-05-08 18:44:27,935 INFO [main.py:798]
{rank 0/128} MD step = 148500 step time: 00:00:00.404418 Performance: 29.103 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:44:50,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 50.63 -32464 5549.2 -38013 -38013 0.00019049 0.00013334 0.00030478 2.0773e+05 2024-05-08 18:45:22,286 INFO [main.py:798]
{rank 0/128} MD step = 148600 step time: 00:00:00.305670 Performance: 29.105 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:45:39,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 50.149 -32685 5496.4 -38181 -38181 0 0.00022858 0.00022858 2.0786e+05 2024-05-08 18:46:15,335 INFO [main.py:798]
{rank 0/128} MD step = 148700 step time: 00:00:00.296133 Performance: 29.107 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:46:24,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 49.573 -32694 5433.3 -38128 -38128 0.00022858 0.00026192 0.00028573 2.0804e+05 2024-05-08 18:47:03,062 INFO [main.py:798]
{rank 0/128} MD step = 148800 step time: 00:00:00.313951 Performance: 29.111 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:47:21,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 50.167 -32604 5498.3 -38102 -38102 0.00020001 4.7622e-05 0.00020001 2.0818e+05 2024-05-08 18:47:58,572 INFO [main.py:798]
{rank 0/128} MD step = 148900 step time: 00:00:00.328756 Performance: 29.112 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:48:10,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 50.331 -32579 5516.3 -38095 -38095 0.00018096 0.00019049 0.0003524 2.0834e+05 2024-05-08 18:48:46,107 INFO [main.py:798]
{rank 0/128} MD step = 149000 step time: 00:00:00.382435 Performance: 29.116 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:49:00,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 48.8 -32756 5348.6 -38105 -38105 0.00011429 0.00015239 0.00030478 2.0849e+05 2024-05-08 18:49:34,255 INFO [main.py:798]
{rank 0/128} MD step = 149100 step time: 00:00:00.310953 Performance: 29.120 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:49:48,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 49.475 -32702 5422.5 -38125 -38125 0.0002143 0.00022858 0.00033335 2.0867e+05 2024-05-08 18:50:23,899 INFO [main.py:798]
{rank 0/128} MD step = 149200 step time: 00:00:00.356544 Performance: 29.123 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:50:37,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 49.127 -32712 5384.4 -38097 -38097 8.5719e-05 0.00029525 0.00025716 2.0881e+05 2024-05-08 18:51:07,636 INFO [main.py:798]
{rank 0/128} MD step = 149300 step time: 00:00:00.298801 Performance: 29.128 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:51:20,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 49.214 -32727 5394 -38121 -38121 0.00024287 0.00016191 0.00030478 2.0896e+05 2024-05-08 18:51:55,985 INFO [main.py:798]
{rank 0/128} MD step = 149400 step time: 00:00:00.321566 Performance: 29.132 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:52:15,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 50.632 -32578 5549.3 -38127 -38127 0.00024763 0.00030478 0.00047622 2.0909e+05 2024-05-08 18:52:50,812 INFO [main.py:798]
{rank 0/128} MD step = 149500 step time: 00:00:00.364634 Performance: 29.133 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:53:02,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 50.179 -32640 5499.7 -38140 -38140 0.00015239 0.00015239 0.00024763 2.0923e+05 2024-05-08 18:53:37,763 INFO [main.py:798]
{rank 0/128} MD step = 149600 step time: 00:00:00.337850 Performance: 29.137 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:54:01,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 49.734 -32746 5451 -38196 -38196 0.00024763 0.00020954 0.00036669 2.0937e+05 2024-05-08 18:54:38,496 INFO [main.py:798]
{rank 0/128} MD step = 149700 step time: 00:00:00.389329 Performance: 29.137 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:54:52,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 49.692 -32712 5446.3 -38159 -38159 0.00028573 5.2384e-05 0.0003143 2.0953e+05 2024-05-08 18:55:24,119 INFO [main.py:798]
{rank 0/128} MD step = 149800 step time: 00:00:00.356610 Performance: 29.141 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:55:36,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 50.071 -32678 5487.9 -38165 -38165 4.7622e-05 0.00013334 0.00030478 2.0968e+05 2024-05-08 18:56:11,774 INFO [main.py:798]
{rank 0/128} MD step = 149900 step time: 00:00:00.377805 Performance: 29.145 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:56:25,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 49.635 -32720 5440.1 -38161 -38161 0.00032383 0.00020954 0.00030478 2.0983e+05 2024-05-08 18:56:57,117 INFO [main.py:798]
{rank 0/128} MD step = 150000 step time: 00:00:00.390965 Performance: 29.150 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:57:10,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 49.722 -32751 5449.6 -38200 -38200 0.00012858 0.00026668 0.00041907 2.0996e+05 2024-05-08 18:57:41,982 INFO [main.py:798]
{rank 0/128} MD step = 150100 step time: 00:00:00.370151 Performance: 29.154 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:57:53,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 49.536 -32717 5429.2 -38146 -38146 9.5243e-05 0.00019049 0.00030478 2.1011e+05 2024-05-08 18:58:24,769 INFO [main.py:798]
{rank 0/128} MD step = 150200 step time: 00:00:00.276502 Performance: 29.160 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:58:45,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 50.319 -32681 5515 -38196 -38196 1.9049e-05 0.00015239 0.00028573 2.1024e+05 2024-05-08 18:59:18,676 INFO [main.py:798]
{rank 0/128} MD step = 150300 step time: 00:00:00.350762 Performance: 29.161 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 18:59:32,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 49.848 -32677 5463.4 -38141 -38141 0.00013334 0.00018096 0.00040002 2.1039e+05 2024-05-08 19:00:03,944 INFO [main.py:798]
{rank 0/128} MD step = 150400 step time: 00:00:00.413219 Performance: 29.166 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:00:27,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 50.486 -32492 5533.4 -38025 -38025 0.00026668 0.00017144 0.00048574 2.1057e+05 2024-05-08 19:01:00,383 INFO [main.py:798]
{rank 0/128} MD step = 150500 step time: 00:00:00.344561 Performance: 29.167 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:01:11,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 49.18 -32813 5390.2 -38203 -38203 0.00019049 0.00024763 0.00028573 2.1068e+05 2024-05-08 19:01:47,127 INFO [main.py:798]
{rank 0/128} MD step = 150600 step time: 00:00:00.364404 Performance: 29.171 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:02:06,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 50.362 -32696 5519.8 -38216 -38216 0.00019049 0.00024763 0.00036193 2.1082e+05 2024-05-08 19:02:40,170 INFO [main.py:798]
{rank 0/128} MD step = 150700 step time: 00:00:00.374341 Performance: 29.173 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:02:53,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 49.523 -32775 5427.8 -38203 -38203 0.00016191 0.00021906 0.00024763 2.1095e+05 2024-05-08 19:03:26,399 INFO [main.py:798]
{rank 0/128} MD step = 150800 step time: 00:00:00.308160 Performance: 29.177 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:03:47,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 49.208 -32744 5393.3 -38137 -38137 0.00024763 0.00021906 0.00032383 2.1109e+05 2024-05-08 19:04:28,837 INFO [main.py:798]
{rank 0/128} MD step = 150900 step time: 00:00:00.336691 Performance: 29.176 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 19:04:39,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 49.532 -32817 5428.7 -38246 -38246 7.6195e-05 0.0001381 0.00034288 2.1123e+05 2024-05-08 19:05:12,752 INFO [main.py:798]
{rank 0/128} MD step = 151000 step time: 00:00:00.352706 Performance: 29.181 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 19:05:25,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 49.818 -32786 5460.1 -38246 -38246 0.00022858 0.00023335 0.00036193 2.1137e+05 2024-05-08 19:06:05,275 INFO [main.py:798]
{rank 0/128} MD step = 151100 step time: 00:00:00.377235 Performance: 29.183 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 19:06:16,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 49.444 -32707 5419.2 -38126 -38126 0.00024287 0.00026668 0.00022858 2.1152e+05 2024-05-08 19:06:49,578 INFO [main.py:798]
{rank 0/128} MD step = 151200 step time: 00:00:00.358854 Performance: 29.188 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 19:07:08,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 50.078 -32557 5488.7 -38045 -38045 0.00026192 0.00015239 0.00033335 2.1168e+05 2024-05-08 19:07:41,052 INFO [main.py:798]
{rank 0/128} MD step = 151300 step time: 00:00:00.297650 Performance: 29.191 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 19:07:55,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 50.261 -32590 5508.7 -38099 -38099 0.00015239 0.00028573 0.00028573 2.1181e+05 2024-05-08 19:08:30,313 INFO [main.py:798]
{rank 0/128} MD step = 151400 step time: 00:00:00.363442 Performance: 29.194 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 19:08:43,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 49.478 -32776 5422.8 -38198 -38198 0.00010477 0.00014287 0.00038097 2.1195e+05 2024-05-08 19:09:15,741 INFO [main.py:798]
{rank 0/128} MD step = 151500 step time: 00:00:00.428007 Performance: 29.198 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 19:09:27,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 49.845 -32640 5463.1 -38103 -38103 0.00026668 0.00016906 0.0003143 2.1213e+05 2024-05-08 19:10:02,966 INFO [main.py:798]
{rank 0/128} MD step = 151600 step time: 00:00:00.344468 Performance: 29.202 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 19:10:15,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 50.017 -32675 5481.9 -38157 -38157 0.00021906 0.0002524 0.00034288 2.1227e+05 2024-05-08 19:10:48,807 INFO [main.py:798]
{rank 0/128} MD step = 151700 step time: 00:00:00.379524 Performance: 29.207 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 19:11:01,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 50.671 -32624 5553.6 -38178 -38178 0.00022858 0.00022858 0.00049527 2.1242e+05 2024-05-08 19:11:35,944 INFO [main.py:798]
{rank 0/128} MD step = 151800 step time: 00:00:00.383693 Performance: 29.211 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 19:11:48,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 49.95 -32747 5474.6 -38222 -38222 0.00020954 0.00017144 0.00032383 2.1254e+05 2024-05-08 19:12:23,292 INFO [main.py:798]
{rank 0/128} MD step = 151900 step time: 00:00:00.393854 Performance: 29.214 ns/day 0.822 hours/ns 1.691 steps/s 2024-05-08 19:12:31,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 50.839 -32609 5572 -38181 -38181 0.00022858 0.00015239 0.00026668 2.1273e+05 2024-05-08 19:13:09,005 INFO [main.py:798]
{rank 0/128} MD step = 152000 step time: 00:00:00.340605 Performance: 29.219 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 19:13:26,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 49.887 -32699 5467.7 -38167 -38167 0.00026668 6.667e-05 0.00024763 2.1286e+05 2024-05-08 19:13:57,902 INFO [main.py:798]
{rank 0/128} MD step = 152100 step time: 00:00:00.364557 Performance: 29.222 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 19:14:09,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 49.895 -32512 5468.5 -37980 -37980 0.00015239 0.00022858 0.00021906 2.1305e+05 2024-05-08 19:14:44,939 INFO [main.py:798]
{rank 0/128} MD step = 152200 step time: 00:00:00.432185 Performance: 29.226 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 19:14:56,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 49.154 -32802 5387.3 -38189 -38189 9.5243e-05 0.00029525 0.00040002 2.1315e+05 2024-05-08 19:15:30,845 INFO [main.py:798]
{rank 0/128} MD step = 152300 step time: 00:00:00.310560 Performance: 29.230 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 19:15:51,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 50.038 -32669 5484.2 -38153 -38153 0.00026668 0.00015239 0.00030478 2.1332e+05 2024-05-08 19:16:24,213 INFO [main.py:798]
{rank 0/128} MD step = 152400 step time: 00:00:00.370433 Performance: 29.232 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 19:16:37,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 50.878 -32585 5576.3 -38162 -38162 0.00019049 0.00015239 0.00033811 2.1347e+05 2024-05-08 19:17:12,139 INFO [main.py:798]
{rank 0/128} MD step = 152500 step time: 00:00:00.338103 Performance: 29.236 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 19:17:24,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 49.078 -32677 5379 -38056 -38056 0.00019049 0.00015239 0.00025716 2.1363e+05 2024-05-08 19:18:01,221 INFO [main.py:798]
{rank 0/128} MD step = 152600 step time: 00:00:00.298235 Performance: 29.239 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 19:18:13,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 49.535 -32640 5429.1 -38070 -38070 0.00015239 5.7146e-05 0.00033335 2.1378e+05 2024-05-08 19:18:47,637 INFO [main.py:798]
{rank 0/128} MD step = 152700 step time: 00:00:00.374511 Performance: 29.243 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 19:19:00,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 50.22 -32658 5504.1 -38162 -38162 0.00019525 0.00019049 0.00028097 2.1392e+05 2024-05-08 19:19:36,402 INFO [main.py:798]
{rank 0/128} MD step = 152800 step time: 00:00:00.310361 Performance: 29.247 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 19:19:48,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 50.06 -32701 5486.7 -38187 -38187 0.00024763 0.00022858 0.00040002 2.1407e+05 2024-05-08 19:20:25,620 INFO [main.py:798]
{rank 0/128} MD step = 152900 step time: 00:00:00.307347 Performance: 29.250 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 19:20:40,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 50.299 -32569 5512.8 -38082 -38082 0.00016191 0.00022858 0.00040002 2.1426e+05 2024-05-08 19:21:12,579 INFO [main.py:798]
{rank 0/128} MD step = 153000 step time: 00:00:00.351403 Performance: 29.254 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 19:21:24,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 49.858 -32702 5464.5 -38166 -38166 0.00021906 0.00024763 0.00040002 2.144e+05 2024-05-08 19:21:59,713 INFO [main.py:798]
{rank 0/128} MD step = 153100 step time: 00:00:00.338140 Performance: 29.258 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 19:22:15,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 50.405 -32732 5524.4 -38257 -38257 0.00014287 0.00022858 0.00034288 2.1454e+05 2024-05-08 19:22:53,554 INFO [main.py:798]
{rank 0/128} MD step = 153200 step time: 00:00:00.330814 Performance: 29.259 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 19:23:09,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 50.658 -32506 5552.2 -38058 -38058 0.00018572 0.00022858 0.00036193 2.1471e+05 2024-05-08 19:23:44,977 INFO [main.py:798]
{rank 0/128} MD step = 153300 step time: 00:00:00.379696 Performance: 29.262 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 19:23:59,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 50.235 -32588 5505.8 -38094 -38094 0.00024287 0.00020954 0.00029525 2.1483e+05 2024-05-08 19:24:34,557 INFO [main.py:798]
{rank 0/128} MD step = 153400 step time: 00:00:00.415404 Performance: 29.265 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 19:24:46,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 50.646 -32656 5550.9 -38207 -38207 0.00015239 0.0003524 0.00026668 2.1495e+05 2024-05-08 19:25:19,364 INFO [main.py:798]
{rank 0/128} MD step = 153500 step time: 00:00:00.342148 Performance: 29.269 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 19:25:30,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 49.767 -32727 5454.5 -38182 -38182 7.6195e-05 0.00026668 0.00028097 2.1507e+05 2024-05-08 19:26:08,804 INFO [main.py:798]
{rank 0/128} MD step = 153600 step time: 00:00:00.412963 Performance: 29.272 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 19:26:20,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 50.745 -32545 5561.7 -38107 -38107 0.00032383 0.00038097 0.00041907 2.1524e+05 2024-05-08 19:26:53,862 INFO [main.py:798]
{rank 0/128} MD step = 153700 step time: 00:00:00.372672 Performance: 29.277 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 19:27:05,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 49.54 -32637 5429.6 -38067 -38067 0.00019049 0.00024763 0.0003143 2.154e+05 2024-05-08 19:27:36,144 INFO [main.py:798]
{rank 0/128} MD step = 153800 step time: 00:00:00.367870 Performance: 29.282 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 19:27:47,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 50.007 -32603 5480.8 -38084 -38084 0.00024763 0.00026668 0.00030478 2.1555e+05 2024-05-08 19:28:19,371 INFO [main.py:798]
{rank 0/128} MD step = 153900 step time: 00:00:00.253797 Performance: 29.287 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 19:28:30,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 50.352 -32553 5518.6 -38071 -38071 0.00018096 0.00029525 0.00041907 2.1568e+05 2024-05-08 19:29:08,642 INFO [main.py:798]
{rank 0/128} MD step = 154000 step time: 00:00:00.290408 Performance: 29.291 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 19:29:20,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 49.619 -32785 5438.3 -38223 -38223 0.00021906 0.00018096 0.00034288 2.1582e+05 2024-05-08 19:29:57,985 INFO [main.py:798]
{rank 0/128} MD step = 154100 step time: 00:00:00.365170 Performance: 29.294 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 19:30:18,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 50.376 -32627 5521.3 -38148 -38148 0.00017144 7.6195e-05 0.00022858 2.16e+05 2024-05-08 19:30:52,909 INFO [main.py:798]
{rank 0/128} MD step = 154200 step time: 00:00:00.259840 Performance: 29.295 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 19:31:12,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 50.201 -32622 5502.1 -38124 -38124 0.00023811 0.00019049 0.00043812 2.1613e+05 2024-05-08 19:31:48,096 INFO [main.py:798]
{rank 0/128} MD step = 154300 step time: 00:00:00.359871 Performance: 29.296 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 19:32:00,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 49.773 -32564 5455.2 -38019 -38019 0.00022858 0.00019049 0.00022858 2.1631e+05 2024-05-08 19:32:39,138 INFO [main.py:798]
{rank 0/128} MD step = 154400 step time: 00:00:00.375271 Performance: 29.299 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 19:32:50,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 49.678 -32673 5444.8 -38118 -38118 0.00020954 0.00020001 0.00030478 2.1643e+05 2024-05-08 19:33:28,657 INFO [main.py:798]
{rank 0/128} MD step = 154500 step time: 00:00:00.346805 Performance: 29.302 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 19:33:36,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 49.969 -32658 5476.6 -38135 -38135 0.00015239 0.00023811 0.00036193 2.1659e+05 2024-05-08 19:34:14,692 INFO [main.py:798]
{rank 0/128} MD step = 154600 step time: 00:00:00.407189 Performance: 29.306 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 19:34:24,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 49.895 -32746 5468.5 -38215 -38215 0.00022858 5.7146e-05 0.00041907 2.1672e+05 2024-05-08 19:34:59,997 INFO [main.py:798]
{rank 0/128} MD step = 154700 step time: 00:00:00.358289 Performance: 29.310 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 19:35:10,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 49.294 -32808 5402.7 -38211 -38211 7.6195e-05 0.00022858 0.0003905 2.1685e+05 2024-05-08 19:35:44,760 INFO [main.py:798]
{rank 0/128} MD step = 154800 step time: 00:00:00.320670 Performance: 29.315 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 19:35:59,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 49.798 -32626 5457.9 -38084 -38084 0.00022858 0.00018096 0.00032383 2.1701e+05 2024-05-08 19:36:34,158 INFO [main.py:798]
{rank 0/128} MD step = 154900 step time: 00:00:00.307901 Performance: 29.318 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 19:36:45,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 49.751 -32631 5452.7 -38084 -38084 0.00015239 0.00023335 0.00024763 2.1715e+05 2024-05-08 19:37:18,221 INFO [main.py:798]
{rank 0/128} MD step = 155000 step time: 00:00:00.335643 Performance: 29.323 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:37:29,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 50.969 -32574 5586.3 -38160 -38160 0.00018096 0.00025716 0.00034288 2.1729e+05 2024-05-08 19:38:01,656 INFO [main.py:798]
{rank 0/128} MD step = 155100 step time: 00:00:00.358488 Performance: 29.328 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:38:48,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 50.106 -32676 5491.7 -38168 -38168 0.00030478 0.00022382 0.00032383 2.1744e+05 2024-05-08 19:39:20,585 INFO [main.py:798]
{rank 0/128} MD step = 155200 step time: 00:00:00.347552 Performance: 29.321 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 19:39:35,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 50.269 -32696 5509.6 -38206 -38206 0.00010477 0.00023811 0.0004286 2.1758e+05 2024-05-08 19:40:07,170 INFO [main.py:798]
{rank 0/128} MD step = 155300 step time: 00:00:00.293351 Performance: 29.325 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:40:18,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 49.272 -32776 5400.3 -38176 -38176 0.00022858 0.00024763 0.00046193 2.1772e+05 2024-05-08 19:40:52,595 INFO [main.py:798]
{rank 0/128} MD step = 155400 step time: 00:00:00.415163 Performance: 29.330 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:41:03,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 49.782 -32745 5456.1 -38201 -38201 0.00015715 0.00020954 0.00032383 2.1787e+05 2024-05-08 19:41:36,220 INFO [main.py:798]
{rank 0/128} MD step = 155500 step time: 00:00:00.296340 Performance: 29.335 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:41:49,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 50.202 -32532 5502.2 -38034 -38034 0.00030478 0.00020954 0.00022858 2.1805e+05 2024-05-08 19:42:23,944 INFO [main.py:798]
{rank 0/128} MD step = 155600 step time: 00:00:00.327150 Performance: 29.338 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:42:37,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 50.094 -32763 5490.4 -38253 -38253 0.00026668 0.00020954 0.00049527 2.1816e+05 2024-05-08 19:43:13,481 INFO [main.py:798]
{rank 0/128} MD step = 155700 step time: 00:00:00.322222 Performance: 29.341 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:43:27,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 49.557 -32767 5431.5 -38198 -38198 0.00026668 0.00020001 0.00030478 2.1834e+05 2024-05-08 19:44:03,823 INFO [main.py:798]
{rank 0/128} MD step = 155800 step time: 00:00:00.307938 Performance: 29.344 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:44:18,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 49.841 -32723 5462.6 -38185 -38185 0.00022858 6.667e-05 0.00036193 2.1849e+05 2024-05-08 19:44:54,409 INFO [main.py:798]
{rank 0/128} MD step = 155900 step time: 00:00:00.346305 Performance: 29.346 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:45:08,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 50.046 -32644 5485.1 -38129 -38129 0.00022858 0.00025716 0.0004286 2.1863e+05 2024-05-08 19:45:45,182 INFO [main.py:798]
{rank 0/128} MD step = 156000 step time: 00:00:00.297070 Performance: 29.349 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:46:04,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 49.912 -32784 5470.4 -38254 -38254 0.00020954 0.00022858 0.00045717 2.1878e+05 2024-05-08 19:46:39,034 INFO [main.py:798]
{rank 0/128} MD step = 156100 step time: 00:00:00.309651 Performance: 29.351 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 19:46:51,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 50.502 -32560 5535.1 -38095 -38095 0.00020001 0.00030954 0.00022858 2.1894e+05 2024-05-08 19:47:22,786 INFO [main.py:798]
{rank 0/128} MD step = 156200 step time: 00:00:00.327420 Performance: 29.356 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 19:47:33,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 49.301 -32757 5403.4 -38160 -38160 0.00015239 0.00026668 0.00032383 2.1909e+05 2024-05-08 19:48:08,002 INFO [main.py:798]
{rank 0/128} MD step = 156300 step time: 00:00:00.302482 Performance: 29.360 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 19:48:22,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 49.527 -32778 5428.2 -38206 -38206 0.00024763 0.00013334 0.00032383 2.1923e+05 2024-05-08 19:48:52,685 INFO [main.py:798]
{rank 0/128} MD step = 156400 step time: 00:00:00.289829 Performance: 29.364 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 19:49:03,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 50.1 -32630 5491.1 -38121 -38121 0.00024763 0.00027621 0.00041907 2.194e+05 2024-05-08 19:49:36,499 INFO [main.py:798]
{rank 0/128} MD step = 156500 step time: 00:00:00.330704 Performance: 29.369 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:49:48,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 49.774 -32755 5455.3 -38210 -38210 0.00015239 0.00022858 0.00045717 2.1953e+05 2024-05-08 19:50:23,352 INFO [main.py:798]
{rank 0/128} MD step = 156600 step time: 00:00:00.292473 Performance: 29.373 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:50:36,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 49.756 -32717 5453.3 -38170 -38170 0.00026668 0.00023811 0.00036193 2.1968e+05 2024-05-08 19:51:11,473 INFO [main.py:798]
{rank 0/128} MD step = 156700 step time: 00:00:00.312722 Performance: 29.376 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:51:24,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 50.107 -32617 5491.8 -38109 -38109 0.00015239 0.00026668 0.00022858 2.1983e+05 2024-05-08 19:51:59,781 INFO [main.py:798]
{rank 0/128} MD step = 156800 step time: 00:00:00.261443 Performance: 29.380 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:52:18,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 50.155 -32537 5497.1 -38034 -38034 0.00019049 0.00022858 0.0003524 2.1999e+05 2024-05-08 19:52:54,846 INFO [main.py:798]
{rank 0/128} MD step = 156900 step time: 00:00:00.256156 Performance: 29.381 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:53:24,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 50.305 -32605 5513.4 -38118 -38118 0.00015239 0.00017144 9.5243e-05 2.2012e+05 2024-05-08 19:54:04,664 INFO [main.py:798]
{rank 0/128} MD step = 157000 step time: 00:00:00.325997 Performance: 29.377 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:54:21,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 50.682 -32585 5554.8 -38140 -38140 0.00022858 0.00015239 0.00024763 2.2025e+05 2024-05-08 19:54:55,772 INFO [main.py:798]
{rank 0/128} MD step = 157100 step time: 00:00:00.359100 Performance: 29.380 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:55:15,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 50.083 -32568 5489.1 -38057 -38057 0.00023811 0.00020001 0.00038097 2.2038e+05 2024-05-08 19:55:44,216 INFO [main.py:798]
{rank 0/128} MD step = 157200 step time: 00:00:00.309605 Performance: 29.383 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:55:57,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 49.756 -32606 5453.4 -38059 -38059 0.00022858 0.00029525 0.00045717 2.2054e+05 2024-05-08 19:56:37,680 INFO [main.py:798]
{rank 0/128} MD step = 157300 step time: 00:00:00.303797 Performance: 29.385 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:56:51,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 50.166 -32648 5498.2 -38146 -38146 0.00019049 0.00019049 0.00030478 2.2066e+05 2024-05-08 19:57:28,323 INFO [main.py:798]
{rank 0/128} MD step = 157400 step time: 00:00:00.364196 Performance: 29.388 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:57:40,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 50.885 -32520 5577.1 -38097 -38097 3.8097e-05 0.00019049 0.00019049 2.2082e+05 2024-05-08 19:58:16,532 INFO [main.py:798]
{rank 0/128} MD step = 157500 step time: 00:00:00.343290 Performance: 29.391 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:58:30,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 49.763 -32692 5454 -38146 -38146 0.00020954 0.00028573 0.00020001 2.2097e+05 2024-05-08 19:59:03,617 INFO [main.py:798]
{rank 0/128} MD step = 157600 step time: 00:00:00.359229 Performance: 29.395 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 19:59:14,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 49.941 -32441 5473.6 -37915 -37915 0.00021906 0.00026668 0.00026668 2.2116e+05 2024-05-08 19:59:48,613 INFO [main.py:798]
{rank 0/128} MD step = 157700 step time: 00:00:00.298283 Performance: 29.399 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 20:00:03,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 50.276 -32562 5510.3 -38073 -38073 0.00017144 0.00015239 0.00053336 2.2129e+05 2024-05-08 20:00:38,176 INFO [main.py:798]
{rank 0/128} MD step = 157800 step time: 00:00:00.347366 Performance: 29.402 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 20:00:50,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 50.724 -32545 5559.4 -38104 -38104 -1.9049e-05 0.00036193 0.00036193 2.2143e+05 2024-05-08 20:01:21,019 INFO [main.py:798]
{rank 0/128} MD step = 157900 step time: 00:00:00.341852 Performance: 29.407 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 20:01:37,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 50.167 -32510 5498.4 -38008 -38008 0.00017144 0.00026668 0.00028573 2.2161e+05 2024-05-08 20:02:13,347 INFO [main.py:798]
{rank 0/128} MD step = 158000 step time: 00:00:00.379937 Performance: 29.409 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 20:02:26,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 50.001 -32622 5480.2 -38102 -38102 0.00022858 0.00029525 0.00041907 2.2176e+05 2024-05-08 20:02:55,329 INFO [main.py:798]
{rank 0/128} MD step = 158100 step time: 00:00:00.331791 Performance: 29.414 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 20:03:09,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 50.031 -32565 5483.4 -38048 -38048 0.00028573 0.00019049 0.00032383 2.219e+05 2024-05-08 20:03:48,375 INFO [main.py:798]
{rank 0/128} MD step = 158200 step time: 00:00:01.090614 Performance: 29.416 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 20:04:03,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 50.086 -32532 5489.5 -38021 -38021 0.00019049 0.00027621 0.00022858 2.2203e+05 2024-05-08 20:04:36,074 INFO [main.py:798]
{rank 0/128} MD step = 158300 step time: 00:00:00.295728 Performance: 29.420 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 20:04:49,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 49.581 -32643 5434.1 -38077 -38077 0.00022858 9.5243e-05 0.0003524 2.2218e+05 2024-05-08 20:05:26,251 INFO [main.py:798]
{rank 0/128} MD step = 158400 step time: 00:00:00.323874 Performance: 29.422 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 20:05:40,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 49.779 -32655 5455.8 -38111 -38111 0.00020954 0.00025716 0.00020477 2.223e+05 2024-05-08 20:06:12,726 INFO [main.py:798]
{rank 0/128} MD step = 158500 step time: 00:00:00.357552 Performance: 29.426 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 20:06:25,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 49.629 -32763 5439.4 -38203 -38203 0.00020001 0.00022858 0.00045717 2.2244e+05 2024-05-08 20:06:59,628 INFO [main.py:798]
{rank 0/128} MD step = 158600 step time: 00:00:00.349095 Performance: 29.430 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 20:07:17,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 50.019 -32598 5482.1 -38080 -38080 0.00011429 0.00026192 0.00026668 2.2262e+05 2024-05-08 20:07:49,734 INFO [main.py:798]
{rank 0/128} MD step = 158700 step time: 00:00:00.283823 Performance: 29.433 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 20:08:10,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 50.123 -32574 5493.5 -38067 -38067 0.00020954 0.00024763 0.00032145 2.2276e+05 2024-05-08 20:08:45,769 INFO [main.py:798]
{rank 0/128} MD step = 158800 step time: 00:00:00.385199 Performance: 29.433 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 20:09:00,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 49.793 -32552 5457.4 -38010 -38010 0.00038097 0.00036193 0.0003143 2.229e+05 2024-05-08 20:09:33,012 INFO [main.py:798]
{rank 0/128} MD step = 158900 step time: 00:00:00.303317 Performance: 29.437 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 20:09:57,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 50.652 -32531 5551.5 -38082 -38082 0.00030954 0.00034288 0.00030954 2.2303e+05 2024-05-08 20:10:36,526 INFO [main.py:798]
{rank 0/128} MD step = 159000 step time: 00:00:00.425625 Performance: 29.436 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 20:10:48,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 48.768 -32706 5345 -38051 -38051 0.00022858 0.00017144 0.00041907 2.2319e+05 2024-05-08 20:11:22,368 INFO [main.py:798]
{rank 0/128} MD step = 159100 step time: 00:00:00.416001 Performance: 29.440 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 20:11:34,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 50.394 -32602 5523.2 -38125 -38125 0.00027621 2.8573e-05 0.00044764 2.2331e+05 2024-05-08 20:12:08,100 INFO [main.py:798]
{rank 0/128} MD step = 159200 step time: 00:00:00.404529 Performance: 29.444 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 20:12:22,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 50.484 -32448 5533.2 -37981 -37981 0.00028573 0.00015239 0.0003143 2.2348e+05 2024-05-08 20:12:56,861 INFO [main.py:798]
{rank 0/128} MD step = 159300 step time: 00:00:00.371654 Performance: 29.447 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 20:13:08,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 50.768 -32431 5564.3 -37996 -37996 0.00013334 0.00026668 0.00024763 2.2362e+05 2024-05-08 20:13:43,844 INFO [main.py:798]
{rank 0/128} MD step = 159400 step time: 00:00:00.317923 Performance: 29.450 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 20:13:51,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 50.133 -32579 5494.6 -38074 -38074 0.00020954 0.00017144 0.00047622 2.2374e+05 2024-05-08 20:14:30,038 INFO [main.py:798]
{rank 0/128} MD step = 159500 step time: 00:00:00.412116 Performance: 29.454 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 20:14:43,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 51.688 -32361 5665 -38026 -38026 0.00013334 0.00034288 0.00022858 2.2393e+05 2024-05-08 20:15:17,068 INFO [main.py:798]
{rank 0/128} MD step = 159600 step time: 00:00:00.410859 Performance: 29.458 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 20:15:28,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 50.003 -32546 5480.4 -38027 -38027 0.00017144 0.00023811 0.00023811 2.2405e+05 2024-05-08 20:16:01,504 INFO [main.py:798]
{rank 0/128} MD step = 159700 step time: 00:00:00.350537 Performance: 29.463 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 20:16:12,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 49.99 -32557 5479 -38036 -38036 0.00018096 0.00026668 0.00040002 2.2419e+05 2024-05-08 20:16:49,079 INFO [main.py:798]
{rank 0/128} MD step = 159800 step time: 00:00:00.396325 Performance: 29.466 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 20:17:03,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 49.912 -32629 5470.5 -38099 -38099 0.00022858 0.00026668 0.00036193 2.2432e+05 2024-05-08 20:17:36,347 INFO [main.py:798]
{rank 0/128} MD step = 159900 step time: 00:00:00.436694 Performance: 29.470 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 20:17:47,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 50.65 -32534 5551.3 -38085 -38085 0.00020954 0.00014287 0.00040002 2.2448e+05 2024-05-08 20:18:18,442 INFO [main.py:798]
{rank 0/128} MD step = 160000 step time: 00:00:00.280971 Performance: 29.475 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:18:38,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 49.869 -32743 5465.7 -38209 -38209 0.00020954 0.00024763 0.00015239 2.246e+05 2024-05-08 20:19:16,494 INFO [main.py:798]
{rank 0/128} MD step = 160100 step time: 00:00:00.327423 Performance: 29.475 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:19:32,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 50.271 -32601 5509.7 -38111 -38111 0.00016191 0.00018096 0.00023811 2.2476e+05 2024-05-08 20:20:09,897 INFO [main.py:798]
{rank 0/128} MD step = 160200 step time: 00:00:00.292033 Performance: 29.477 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:20:22,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 50.351 -32547 5518.5 -38065 -38065 0.00019049 0.00019049 0.00047622 2.2495e+05 2024-05-08 20:20:57,905 INFO [main.py:798]
{rank 0/128} MD step = 160300 step time: 00:00:00.365182 Performance: 29.480 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:21:07,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 49.882 -32640 5467.1 -38107 -38107 0.00017144 0.00011429 0.00021906 2.2509e+05 2024-05-08 20:21:45,132 INFO [main.py:798]
{rank 0/128} MD step = 160400 step time: 00:00:00.375464 Performance: 29.484 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:21:56,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 49.932 -32523 5472.6 -37995 -37995 0.00025716 0.00012382 0.00024763 2.2525e+05 2024-05-08 20:22:29,564 INFO [main.py:798]
{rank 0/128} MD step = 160500 step time: 00:00:00.297775 Performance: 29.488 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 20:22:42,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 50.207 -32631 5502.7 -38133 -38133 0.00026668 0.00028573 0.0003524 2.2536e+05 2024-05-08 20:23:16,649 INFO [main.py:798]
{rank 0/128} MD step = 160600 step time: 00:00:00.350192 Performance: 29.492 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:23:29,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 49.806 -32572 5458.8 -38030 -38030 0.00026668 0.00030954 0.00043812 2.2554e+05 2024-05-08 20:24:01,121 INFO [main.py:798]
{rank 0/128} MD step = 160700 step time: 00:00:00.323253 Performance: 29.496 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:24:14,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 50.044 -32547 5484.8 -38032 -38032 0.00024763 0.00021906 0.00035716 2.2566e+05 2024-05-08 20:24:46,517 INFO [main.py:798]
{rank 0/128} MD step = 160800 step time: 00:00:00.316254 Performance: 29.500 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:25:08,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 49.999 -32514 5480 -37994 -37994 0.00021906 0.00020001 0.00047622 2.2582e+05 2024-05-08 20:25:42,020 INFO [main.py:798]
{rank 0/128} MD step = 160900 step time: 00:00:00.328800 Performance: 29.501 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:26:12,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 49.743 -32588 5451.9 -38040 -38040 0.00023811 0.00011429 0.00032383 2.2597e+05 2024-05-08 20:26:48,013 INFO [main.py:798]
{rank 0/128} MD step = 161000 step time: 00:00:00.325835 Performance: 29.499 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:27:00,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 49.929 -32664 5472.3 -38136 -38136 0.00022858 0.00020954 0.00035716 2.261e+05 2024-05-08 20:27:35,822 INFO [main.py:798]
{rank 0/128} MD step = 161100 step time: 00:00:00.319610 Performance: 29.502 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 20:27:49,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 49.313 -32631 5404.8 -38035 -38035 0.00030478 0.00027621 0.00048574 2.2628e+05 2024-05-08 20:28:25,482 INFO [main.py:798]
{rank 0/128} MD step = 161200 step time: 00:00:00.379019 Performance: 29.505 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 20:28:39,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 50.404 -32455 5524.4 -37980 -37980 0.00012382 0.00026668 0.00041907 2.2643e+05 2024-05-08 20:29:15,461 INFO [main.py:798]
{rank 0/128} MD step = 161300 step time: 00:00:00.360888 Performance: 29.508 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:29:37,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 49.718 -32552 5449.2 -38002 -38002 0.00021906 0.00015239 0.00040002 2.2657e+05 2024-05-08 20:30:11,599 INFO [main.py:798]
{rank 0/128} MD step = 161400 step time: 00:00:00.334396 Performance: 29.508 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:30:28,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 50.224 -32531 5504.7 -38036 -38036 0.00020954 0.00019049 0.0003905 2.2669e+05 2024-05-08 20:31:00,965 INFO [main.py:798]
{rank 0/128} MD step = 161500 step time: 00:00:00.363793 Performance: 29.511 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:31:13,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 49.828 -32401 5461.2 -37862 -37862 0.00034288 0.00016668 0.00038097 2.2686e+05 2024-05-08 20:31:48,960 INFO [main.py:798]
{rank 0/128} MD step = 161600 step time: 00:00:00.461786 Performance: 29.515 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:32:01,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 49.88 -32467 5466.9 -37934 -37934 0.00023811 0.00028573 0.00022858 2.2699e+05 2024-05-08 20:32:34,840 INFO [main.py:798]
{rank 0/128} MD step = 161700 step time: 00:00:00.400204 Performance: 29.518 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:32:47,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 50.784 -32288 5566 -37854 -37854 0.00022858 0.00021906 0.00047622 2.2715e+05 2024-05-08 20:33:19,831 INFO [main.py:798]
{rank 0/128} MD step = 161800 step time: 00:00:00.346161 Performance: 29.523 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:33:44,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 50.314 -32496 5514.5 -38011 -38011 0.00021906 0.00024763 0.00032383 2.2725e+05 2024-05-08 20:34:18,817 INFO [main.py:798]
{rank 0/128} MD step = 161900 step time: 00:00:00.387900 Performance: 29.523 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 20:34:36,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 50.092 -32602 5490.2 -38092 -38092 0.00030478 0.00022858 0.00049527 2.2738e+05 2024-05-08 20:35:05,527 INFO [main.py:798]
{rank 0/128} MD step = 162000 step time: 00:00:00.335133 Performance: 29.526 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 20:35:17,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 50.298 -32434 5512.7 -37946 -37946 0.00019049 0.00026668 0.00033811 2.2755e+05 2024-05-08 20:35:52,972 INFO [main.py:798]
{rank 0/128} MD step = 162100 step time: 00:00:00.389578 Performance: 29.530 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 20:36:05,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 50.795 -32410 5567.2 -37977 -37977 0.00026668 0.00024763 0.00030478 2.2772e+05 2024-05-08 20:36:39,976 INFO [main.py:798]
{rank 0/128} MD step = 162200 step time: 00:00:00.437701 Performance: 29.533 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 20:36:54,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 50.071 -32580 5487.8 -38067 -38067 0.00028573 0.00019049 0.00011429 2.2787e+05 2024-05-08 20:37:26,334 INFO [main.py:798]
{rank 0/128} MD step = 162300 step time: 00:00:00.406817 Performance: 29.537 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 20:37:37,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 50.329 -32551 5516.2 -38067 -38067 0.00010477 0.00021906 0.00030478 2.2802e+05 2024-05-08 20:38:10,572 INFO [main.py:798]
{rank 0/128} MD step = 162400 step time: 00:00:00.364419 Performance: 29.541 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 20:38:22,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 50.351 -32577 5518.6 -38096 -38096 0.00015239 6.1908e-05 0.00038097 2.2816e+05 2024-05-08 20:38:58,713 INFO [main.py:798]
{rank 0/128} MD step = 162500 step time: 00:00:00.275286 Performance: 29.545 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 20:39:12,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 50.299 -32540 5512.8 -38053 -38053 0.00020477 0.00022858 0.00036193 2.2833e+05 2024-05-08 20:39:50,679 INFO [main.py:798]
{rank 0/128} MD step = 162600 step time: 00:00:00.340767 Performance: 29.547 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 20:40:01,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 49.443 -32595 5419 -38014 -38014 0.00020954 0.00015239 0.00045717 2.2849e+05 2024-05-08 20:40:33,889 INFO [main.py:798]
{rank 0/128} MD step = 162700 step time: 00:00:00.258058 Performance: 29.551 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 20:40:46,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 49.895 -32562 5468.6 -38031 -38031 0.00015239 0.00015239 0.0003905 2.2862e+05 2024-05-08 20:41:22,602 INFO [main.py:798]
{rank 0/128} MD step = 162800 step time: 00:00:00.312990 Performance: 29.555 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 20:41:36,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 48.657 -32707 5332.8 -38040 -38040 0.00021906 0.00025716 0.00038097 2.2876e+05 2024-05-08 20:42:09,922 INFO [main.py:798]
{rank 0/128} MD step = 162900 step time: 00:00:00.268099 Performance: 29.558 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:42:24,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 50.476 -32471 5532.3 -38003 -38003 0.00011429 0.0002143 0.00026668 2.289e+05 2024-05-08 20:43:01,259 INFO [main.py:798]
{rank 0/128} MD step = 163000 step time: 00:00:00.299915 Performance: 29.560 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:43:14,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 50.256 -32618 5508.1 -38126 -38126 0.00034288 0.00026668 0.00031907 2.29e+05 2024-05-08 20:43:49,469 INFO [main.py:798]
{rank 0/128} MD step = 163100 step time: 00:00:00.303732 Performance: 29.563 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:44:03,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 49.781 -32568 5456.1 -38024 -38024 0.00020954 0.00019049 0.00030478 2.2915e+05 2024-05-08 20:44:38,339 INFO [main.py:798]
{rank 0/128} MD step = 163200 step time: 00:00:00.278172 Performance: 29.566 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:45:08,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 49.381 -32670 5412.3 -38083 -38083 0.00024763 0.00015239 0.00043812 2.2931e+05 2024-05-08 20:45:40,270 INFO [main.py:798]
{rank 0/128} MD step = 163300 step time: 00:00:00.267231 Performance: 29.565 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:45:52,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 49.694 -32594 5446.5 -38041 -38041 0.00024763 0.00028573 0.00034288 2.2945e+05 2024-05-08 20:46:29,336 INFO [main.py:798]
{rank 0/128} MD step = 163400 step time: 00:00:00.333442 Performance: 29.568 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:46:43,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 49.082 -32617 5379.5 -37996 -37996 0.00028573 0.00017144 0.00044764 2.2959e+05 2024-05-08 20:47:18,876 INFO [main.py:798]
{rank 0/128} MD step = 163500 step time: 00:00:00.352238 Performance: 29.571 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:47:35,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 49.932 -32531 5472.6 -38004 -38004 7.6195e-05 0.00013334 0.00041907 2.2975e+05 2024-05-08 20:48:10,019 INFO [main.py:798]
{rank 0/128} MD step = 163600 step time: 00:00:00.293595 Performance: 29.573 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:48:25,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 50.639 -32595 5550.1 -38145 -38145 0.00022858 0.00038097 0.00028097 2.2989e+05 2024-05-08 20:49:00,115 INFO [main.py:798]
{rank 0/128} MD step = 163700 step time: 00:00:00.298316 Performance: 29.576 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:49:30,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 49.619 -32887 5438.3 -38325 -38325 0.00021668 0.00022858 0.00026668 2.3001e+05 2024-05-08 20:50:05,123 INFO [main.py:798]
{rank 0/128} MD step = 163800 step time: 00:00:00.303992 Performance: 29.574 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 20:50:20,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 50.062 -32943 5486.8 -38430 -38430 0.00026668 0.00013334 0.00034288 2.3015e+05 2024-05-08 20:50:53,444 INFO [main.py:798]
{rank 0/128} MD step = 163900 step time: 00:00:00.332025 Performance: 29.577 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:51:05,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 50.056 -32980 5486.2 -38466 -38466 0.00024763 0.00020954 0.00032383 2.3029e+05 2024-05-08 20:51:39,133 INFO [main.py:798]
{rank 0/128} MD step = 164000 step time: 00:00:00.366014 Performance: 29.581 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:51:48,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 50.734 -32683 5560.5 -38244 -38244 0.00028097 0.00027621 0.00047622 2.3046e+05 2024-05-08 20:52:25,414 INFO [main.py:798]
{rank 0/128} MD step = 164100 step time: 00:00:00.384461 Performance: 29.585 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:52:37,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 49.811 -33001 5459.3 -38460 -38460 0.00019049 0.00027621 0.00023811 2.306e+05 2024-05-08 20:53:11,358 INFO [main.py:798]
{rank 0/128} MD step = 164200 step time: 00:00:00.336842 Performance: 29.588 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:53:25,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 49.556 -32984 5431.4 -38415 -38415 0.00021906 0.00030478 0.00020954 2.3074e+05 2024-05-08 20:54:02,292 INFO [main.py:798]
{rank 0/128} MD step = 164300 step time: 00:00:00.354972 Performance: 29.591 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:54:11,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 49.763 -33054 5454.1 -38508 -38508 0.00034288 0.00028573 0.0003524 2.3084e+05 2024-05-08 20:54:47,233 INFO [main.py:798]
{rank 0/128} MD step = 164400 step time: 00:00:00.322704 Performance: 29.595 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:54:59,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 49.888 -33011 5467.8 -38479 -38479 0.00040955 0.00026668 0.00033335 2.31e+05 2024-05-08 20:55:37,216 INFO [main.py:798]
{rank 0/128} MD step = 164500 step time: 00:00:00.367597 Performance: 29.597 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:55:51,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 50.432 -32870 5527.4 -38397 -38397 0.00020954 0.00020001 0.00028573 2.3116e+05 2024-05-08 20:56:25,967 INFO [main.py:798]
{rank 0/128} MD step = 164600 step time: 00:00:00.402836 Performance: 29.600 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:56:37,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 50.04 -33014 5484.4 -38498 -38498 0.00022858 0.00025716 0.0004286 2.3129e+05 2024-05-08 20:57:10,992 INFO [main.py:798]
{rank 0/128} MD step = 164700 step time: 00:00:00.372000 Performance: 29.604 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:57:47,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 50.114 -32940 5492.5 -38433 -38433 0.00013334 0.00017144 0.00022858 2.3147e+05 2024-05-08 20:58:21,398 INFO [main.py:798]
{rank 0/128} MD step = 164800 step time: 00:00:00.320639 Performance: 29.601 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:58:34,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 50.271 -32931 5509.8 -38441 -38441 0.00016191 7.1433e-05 0.00042383 2.3161e+05 2024-05-08 20:59:03,303 INFO [main.py:798]
{rank 0/128} MD step = 164900 step time: 00:00:00.281595 Performance: 29.606 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:59:18,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 49.761 -32934 5453.9 -38388 -38388 0.00015239 0.00014763 0.00015239 2.3175e+05 2024-05-08 20:59:51,606 INFO [main.py:798]
{rank 0/128} MD step = 165000 step time: 00:00:00.264575 Performance: 29.609 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:59:59,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 49.987 -33007 5478.6 -38486 -38486 0.00026668 0.00021906 0.00040002 2.3189e+05 2024-05-08 21:00:39,367 INFO [main.py:798]
{rank 0/128} MD step = 165100 step time: 00:00:00.306790 Performance: 29.612 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:00:51,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 49.461 -33087 5421 -38508 -38508 0.00020954 0.00045717 0.00040002 2.3202e+05 2024-05-08 21:01:26,199 INFO [main.py:798]
{rank 0/128} MD step = 165200 step time: 00:00:00.337745 Performance: 29.616 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:01:37,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 49.578 -33023 5433.8 -38457 -38457 0.00030478 0.00016191 0.00021668 2.3217e+05 2024-05-08 21:02:11,893 INFO [main.py:798]
{rank 0/128} MD step = 165300 step time: 00:00:00.312132 Performance: 29.620 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:02:24,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 50.082 -32983 5489.1 -38472 -38472 0.00017144 -7.6195e-05 0.00041907 2.3232e+05 2024-05-08 21:02:58,827 INFO [main.py:798]
{rank 0/128} MD step = 165400 step time: 00:00:00.331660 Performance: 29.623 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:03:10,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 49.845 -33005 5463 -38469 -38469 0.00032383 0.00022858 0.00038097 2.3247e+05 2024-05-08 21:03:46,629 INFO [main.py:798]
{rank 0/128} MD step = 165500 step time: 00:00:00.285245 Performance: 29.626 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:04:07,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 50.34 -32926 5517.4 -38443 -38443 0.00026668 7.6195e-05 0.00032383 2.3264e+05 2024-05-08 21:04:54,799 INFO [main.py:798]
{rank 0/128} MD step = 165600 step time: 00:00:00.279735 Performance: 29.623 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:05:06,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 49.857 -33061 5464.4 -38526 -38526 0.00019049 0.00028573 0.00043812 2.3277e+05 2024-05-08 21:05:42,590 INFO [main.py:798]
{rank 0/128} MD step = 165700 step time: 00:00:00.366215 Performance: 29.627 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 21:06:02,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 49.547 -33043 5430.4 -38473 -38473 0.00020477 0.00022858 0.0003905 2.3295e+05 2024-05-08 21:06:36,794 INFO [main.py:798]
{rank 0/128} MD step = 165800 step time: 00:00:00.314153 Performance: 29.628 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 21:06:47,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 49.1 -33067 5381.4 -38449 -38449 0.00019525 0.00019049 0.0003524 2.3308e+05 2024-05-08 21:07:23,954 INFO [main.py:798]
{rank 0/128} MD step = 165900 step time: 00:00:00.297585 Performance: 29.631 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 21:07:36,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 49.609 -33030 5437.2 -38467 -38467 0.00030478 0.00020001 0.00023335 2.3323e+05 2024-05-08 21:08:14,259 INFO [main.py:798]
{rank 0/128} MD step = 166000 step time: 00:00:00.332561 Performance: 29.634 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 21:08:25,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 50.774 -33045 5564.8 -38610 -38610 0.00015239 0.00027144 0.00041907 2.3334e+05 2024-05-08 21:09:00,584 INFO [main.py:798]
{rank 0/128} MD step = 166100 step time: 00:00:00.304659 Performance: 29.637 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 21:09:15,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 50.041 -32995 5484.5 -38480 -38480 0.00020954 0.00022858 0.00017144 2.3353e+05 2024-05-08 21:09:48,605 INFO [main.py:798]
{rank 0/128} MD step = 166200 step time: 00:00:00.346033 Performance: 29.641 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 21:09:59,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 50.23 -33002 5505.3 -38507 -38507 0.00020954 0.00028573 0.00029525 2.3367e+05 2024-05-08 21:10:35,732 INFO [main.py:798]
{rank 0/128} MD step = 166300 step time: 00:00:00.297797 Performance: 29.644 ns/day 0.810 hours/ns 1.716 steps/s 2024-05-08 21:10:50,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 50.625 -32822 5548.6 -38371 -38371 0.00026192 0.00013334 0.00022858 2.3382e+05 2024-05-08 21:11:24,770 INFO [main.py:798]
{rank 0/128} MD step = 166400 step time: 00:00:00.339762 Performance: 29.647 ns/day 0.810 hours/ns 1.716 steps/s 2024-05-08 21:11:37,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 50.448 -32975 5529.1 -38504 -38504 0.00026668 0.00019049 0.00032383 2.3394e+05 2024-05-08 21:12:13,094 INFO [main.py:798]
{rank 0/128} MD step = 166500 step time: 00:00:00.360846 Performance: 29.650 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 21:12:26,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 50.148 -33061 5496.3 -38557 -38557 0.00017144 0.00011429 0.00044764 2.3412e+05 2024-05-08 21:13:00,124 INFO [main.py:798]
{rank 0/128} MD step = 166600 step time: 00:00:00.356687 Performance: 29.653 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 21:13:18,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 50.117 -33102 5492.9 -38595 -38595 0.00040002 0.00019049 0.00036193 2.3427e+05 2024-05-08 21:13:52,707 INFO [main.py:798]
{rank 0/128} MD step = 166700 step time: 00:00:00.352058 Performance: 29.655 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 21:14:03,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 50.317 -33050 5514.9 -38565 -38565 0.00026668 0.00028573 0.00047622 2.3445e+05 2024-05-08 21:14:39,610 INFO [main.py:798]
{rank 0/128} MD step = 166800 step time: 00:00:00.333261 Performance: 29.658 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 21:14:53,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 49.162 -33100 5388.2 -38488 -38488 0.00030478 0.00028097 0.00041907 2.3459e+05 2024-05-08 21:15:28,223 INFO [main.py:798]
{rank 0/128} MD step = 166900 step time: 00:00:00.326622 Performance: 29.661 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:15:40,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 49.522 -33102 5427.7 -38530 -38530 0.00020001 0.00019049 0.00032383 2.3473e+05 2024-05-08 21:16:17,083 INFO [main.py:798]
{rank 0/128} MD step = 167000 step time: 00:00:00.742408 Performance: 29.664 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:16:29,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 49.942 -32963 5473.7 -38437 -38437 0.00030478 0.0003524 0.00050955 2.349e+05 2024-05-08 21:17:04,564 INFO [main.py:798]
{rank 0/128} MD step = 167100 step time: 00:00:00.421000 Performance: 29.668 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:17:19,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 49.767 -33098 5454.5 -38552 -38552 0.00024763 0.00033335 0.00022858 2.3501e+05 2024-05-08 21:17:50,157 INFO [main.py:798]
{rank 0/128} MD step = 167200 step time: 00:00:00.375176 Performance: 29.671 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:18:04,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 50.385 -33009 5522.3 -38531 -38531 0.00020001 4.7622e-05 0.00038097 2.3515e+05 2024-05-08 21:18:42,545 INFO [main.py:798]
{rank 0/128} MD step = 167300 step time: 00:00:00.401731 Performance: 29.673 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:18:55,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 50.152 -33048 5496.7 -38545 -38545 0.00020954 0.00021192 0.00037145 2.3529e+05 2024-05-08 21:19:30,383 INFO [main.py:798]
{rank 0/128} MD step = 167400 step time: 00:00:00.415054 Performance: 29.676 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 21:19:42,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 50.311 -32994 5514.2 -38508 -38508 0.00018096 0.00024763 0.00024763 2.3545e+05 2024-05-08 21:20:12,381 INFO [main.py:798]
{rank 0/128} MD step = 167500 step time: 00:00:00.344620 Performance: 29.681 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 21:20:28,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 49.518 -33075 5427.3 -38503 -38503 0.00022858 0.00020477 0.00018096 2.3558e+05 2024-05-08 21:21:02,735 INFO [main.py:798]
{rank 0/128} MD step = 167600 step time: 00:00:00.362160 Performance: 29.684 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 21:21:26,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 50.321 -32977 5515.3 -38492 -38492 0.00024763 9.5243e-05 0.00021906 2.3573e+05 2024-05-08 21:21:58,721 INFO [main.py:798]
{rank 0/128} MD step = 167700 step time: 00:00:00.326090 Performance: 29.684 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 21:22:12,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 49.304 -33130 5403.8 -38534 -38534 0.00026668 0.00023811 0.00033335 2.3588e+05 2024-05-08 21:22:47,657 INFO [main.py:798]
{rank 0/128} MD step = 167800 step time: 00:00:00.371791 Performance: 29.687 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 21:22:58,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 50.733 -32863 5560.4 -38423 -38423 0.00028573 0.00034288 0.0003524 2.3603e+05 2024-05-08 21:23:33,239 INFO [main.py:798]
{rank 0/128} MD step = 167900 step time: 00:00:00.354550 Performance: 29.691 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 21:23:43,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 50.596 -32907 5545.4 -38452 -38452 0.00020954 0.00019049 0.0003524 2.3619e+05 2024-05-08 21:24:20,344 INFO [main.py:798]
{rank 0/128} MD step = 168000 step time: 00:00:00.382908 Performance: 29.694 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 21:24:32,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 50.7 -32960 5556.8 -38517 -38517 0.00020001 0.00034764 0.00040002 2.3631e+05 2024-05-08 21:25:07,448 INFO [main.py:798]
{rank 0/128} MD step = 168100 step time: 00:00:00.366232 Performance: 29.698 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 21:25:17,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 49.439 -33107 5418.5 -38526 -38526 0.00013334 0.00026668 0.00024763 2.3648e+05 2024-05-08 21:25:52,441 INFO [main.py:798]
{rank 0/128} MD step = 168200 step time: 00:00:00.345916 Performance: 29.702 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 21:26:02,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 50.249 -33059 5507.3 -38567 -38567 0.00031668 0.00011905 0.00039526 2.3661e+05 2024-05-08 21:26:38,728 INFO [main.py:798]
{rank 0/128} MD step = 168300 step time: 00:00:00.333592 Performance: 29.705 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 21:26:49,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 48.94 -33132 5363.9 -38496 -38496 0.00024763 0.00028573 0.00041907 2.3678e+05 2024-05-08 21:27:24,312 INFO [main.py:798]
{rank 0/128} MD step = 168400 step time: 00:00:00.390708 Performance: 29.709 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 21:27:34,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 50.458 -32827 5530.2 -38358 -38358 0.00021906 0.00024763 0.0004286 2.3696e+05 2024-05-08 21:28:09,432 INFO [main.py:798]
{rank 0/128} MD step = 168500 step time: 00:00:00.367338 Performance: 29.713 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 21:28:27,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 49.807 -33101 5458.9 -38560 -38560 0.00022858 0.00021906 0.00051431 2.371e+05 2024-05-08 21:28:55,192 INFO [main.py:798]
{rank 0/128} MD step = 168600 step time: 00:00:00.284761 Performance: 29.717 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 21:29:10,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 50.258 -32944 5508.4 -38453 -38453 0.00026668 -3.3335e-05 0.00038097 2.3724e+05 2024-05-08 21:29:44,690 INFO [main.py:798]
{rank 0/128} MD step = 168700 step time: 00:00:00.322994 Performance: 29.719 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 21:29:56,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 50.465 -32985 5531 -38516 -38516 0.00022858 0.00036193 0.00030478 2.3737e+05 2024-05-08 21:30:31,800 INFO [main.py:798]
{rank 0/128} MD step = 168800 step time: 00:00:00.372735 Performance: 29.723 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 21:30:46,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 49.813 -33115 5459.6 -38574 -38574 0.00033335 0.00019049 0.00032383 2.3751e+05 2024-05-08 21:31:21,179 INFO [main.py:798]
{rank 0/128} MD step = 168900 step time: 00:00:00.324091 Performance: 29.725 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 21:31:34,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 49.909 -33094 5470.1 -38564 -38564 0.00026668 0.00012382 0.00038097 2.3764e+05 2024-05-08 21:32:11,408 INFO [main.py:798]
{rank 0/128} MD step = 169000 step time: 00:00:00.330272 Performance: 29.728 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 21:32:24,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 50.104 -32949 5491.5 -38441 -38441 0.00029525 5.7146e-05 0.00041907 2.3782e+05 2024-05-08 21:32:57,912 INFO [main.py:798]
{rank 0/128} MD step = 169100 step time: 00:00:00.367797 Performance: 29.731 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:33:25,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 50.141 -33095 5495.5 -38591 -38591 0.00028573 -7.6195e-05 0.00026668 2.3794e+05 2024-05-08 21:33:57,616 INFO [main.py:798]
{rank 0/128} MD step = 169200 step time: 00:00:00.329926 Performance: 29.731 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:34:11,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 49.882 -32972 5467.1 -38439 -38439 0.00013334 0.00020954 0.00038812 2.381e+05 2024-05-08 21:34:42,552 INFO [main.py:798]
{rank 0/128} MD step = 169300 step time: 00:00:00.334967 Performance: 29.735 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:34:55,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 49.583 -33115 5434.4 -38549 -38549 0.00036193 0.00017144 0.00019049 2.3823e+05 2024-05-08 21:35:28,412 INFO [main.py:798]
{rank 0/128} MD step = 169400 step time: 00:00:00.435515 Performance: 29.739 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:35:40,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 50.459 -32975 5530.4 -38505 -38505 0.00020954 8.0957e-05 0.00045717 2.3837e+05 2024-05-08 21:36:13,958 INFO [main.py:798]
{rank 0/128} MD step = 169500 step time: 00:00:00.347209 Performance: 29.742 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:36:28,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 49.368 -33119 5410.8 -38530 -38530 0.00015239 0.00016191 0.00020954 2.3853e+05 2024-05-08 21:37:01,736 INFO [main.py:798]
{rank 0/128} MD step = 169600 step time: 00:00:00.403905 Performance: 29.746 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 21:37:16,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 49.464 -32986 5421.3 -38407 -38407 0.00019049 0.00019049 0.00030002 2.3868e+05 2024-05-08 21:37:49,169 INFO [main.py:798]
{rank 0/128} MD step = 169700 step time: 00:00:00.400908 Performance: 29.749 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 21:38:01,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 49.898 -32963 5468.8 -38432 -38432 0.00023811 0.00015239 0.00015239 2.3881e+05 2024-05-08 21:38:34,385 INFO [main.py:798]
{rank 0/128} MD step = 169800 step time: 00:00:00.316659 Performance: 29.753 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 21:38:45,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 49.729 -33010 5450.3 -38461 -38461 0.00024763 0.00020954 0.00038097 2.3896e+05 2024-05-08 21:39:15,802 INFO [main.py:798]
{rank 0/128} MD step = 169900 step time: 00:00:00.273658 Performance: 29.758 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 21:39:38,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 50.587 -32906 5544.4 -38451 -38451 0.00022858 0.00026668 0.00041907 2.3907e+05 2024-05-08 21:40:16,267 INFO [main.py:798]
{rank 0/128} MD step = 170000 step time: 00:00:00.278894 Performance: 29.757 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 21:40:29,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 49.699 -33013 5447.1 -38460 -38460 0.00017144 0.00033335 0.00032383 2.3926e+05 2024-05-08 21:41:03,372 INFO [main.py:798]
{rank 0/128} MD step = 170100 step time: 00:00:00.284959 Performance: 29.760 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 21:41:14,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 50.876 -32821 5576.1 -38397 -38397 0.00022858 0.00027144 0.00028573 2.3939e+05 2024-05-08 21:41:48,844 INFO [main.py:798]
{rank 0/128} MD step = 170200 step time: 00:00:00.283037 Performance: 29.764 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 21:42:00,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 50.191 -32975 5501 -38476 -38476 0.00023811 0.00019049 0.00036193 2.3955e+05 2024-05-08 21:42:38,419 INFO [main.py:798]
{rank 0/128} MD step = 170300 step time: 00:00:00.378334 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:42:54,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 49.567 -33023 5432.6 -38456 -38456 0.00022858 0.00018096 0.00045717 2.3972e+05 2024-05-08 21:43:29,362 INFO [main.py:798]
{rank 0/128} MD step = 170400 step time: 00:00:00.300623 Performance: 29.769 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:43:44,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 49.595 -32919 5435.7 -38355 -38355 0.00034288 -1.9049e-05 0.00026668 2.3988e+05 2024-05-08 21:44:18,604 INFO [main.py:798]
{rank 0/128} MD step = 170500 step time: 00:00:00.320144 Performance: 29.771 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:44:30,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 50.487 -32934 5533.4 -38468 -38468 0.00023811 0.00020001 0.00033335 2.4004e+05 2024-05-08 21:45:06,712 INFO [main.py:798]
{rank 0/128} MD step = 170600 step time: 00:00:00.328701 Performance: 29.774 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:45:18,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 49.287 -32979 5401.9 -38381 -38381 0.00024763 7.6195e-05 0.00012382 2.4018e+05 2024-05-08 21:45:54,513 INFO [main.py:798]
{rank 0/128} MD step = 170700 step time: 00:00:00.356106 Performance: 29.777 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:46:06,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 50.301 -32987 5513.1 -38500 -38500 0.00024763 0.00015239 0.00045717 2.4031e+05 2024-05-08 21:46:42,224 INFO [main.py:798]
{rank 0/128} MD step = 170800 step time: 00:00:00.331746 Performance: 29.781 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 21:46:56,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 50.024 -32965 5482.7 -38448 -38448 0.00021906 0.00027621 0.00043812 2.4046e+05 2024-05-08 21:47:33,151 INFO [main.py:798]
{rank 0/128} MD step = 170900 step time: 00:00:00.296008 Performance: 29.783 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:47:44,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 50.046 -32956 5485.1 -38442 -38442 0.00028573 0.00011429 0.00030478 2.4058e+05 2024-05-08 21:48:18,088 INFO [main.py:798]
{rank 0/128} MD step = 171000 step time: 00:00:00.303812 Performance: 29.787 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:48:32,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 50.999 -32838 5589.6 -38427 -38427 0.00024287 0.00024763 0.00040955 2.4074e+05 2024-05-08 21:49:09,256 INFO [main.py:798]
{rank 0/128} MD step = 171100 step time: 00:00:00.289911 Performance: 29.789 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:49:25,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 49.851 -32890 5463.8 -38354 -38354 0.00022858 6.667e-05 0.0003143 2.4087e+05 2024-05-08 21:50:01,560 INFO [main.py:798]
{rank 0/128} MD step = 171200 step time: 00:00:00.278831 Performance: 29.790 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:50:15,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 49.616 -32863 5438 -38300 -38300 0.00024287 7.6195e-05 0.00041907 2.4104e+05 2024-05-08 21:50:50,664 INFO [main.py:798]
{rank 0/128} MD step = 171300 step time: 00:00:00.380116 Performance: 29.793 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:51:24,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 49.889 -33060 5467.9 -38528 -38528 9.5243e-05 0.00017144 0.00026668 2.4117e+05 2024-05-08 21:51:57,748 INFO [main.py:798]
{rank 0/128} MD step = 171400 step time: 00:00:00.391461 Performance: 29.790 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:52:10,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 50.235 -32881 5505.8 -38386 -38386 0.00026668 0.00010001 0.00022858 2.4138e+05 2024-05-08 21:52:44,401 INFO [main.py:798]
{rank 0/128} MD step = 171500 step time: 00:00:00.359398 Performance: 29.794 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 21:52:57,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 50.021 -32913 5482.4 -38396 -38396 0.00020954 3.8097e-05 0.00043812 2.4152e+05 2024-05-08 21:53:34,007 INFO [main.py:798]
{rank 0/128} MD step = 171600 step time: 00:00:00.377251 Performance: 29.796 ns/day 0.805 hours/ns 1.724 steps/s 2024-05-08 21:53:45,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 49.74 -33085 5451.6 -38536 -38536 0.00017144 0.00013334 0.00047622 2.4166e+05 2024-05-08 21:54:19,943 INFO [main.py:798]
{rank 0/128} MD step = 171700 step time: 00:00:00.410124 Performance: 29.800 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:54:33,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 50.872 -32925 5575.6 -38500 -38500 0.00015239 0.00020954 0.00026668 2.4177e+05 2024-05-08 21:55:07,619 INFO [main.py:798]
{rank 0/128} MD step = 171800 step time: 00:00:00.430503 Performance: 29.803 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:55:18,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 50.65 -33049 5551.4 -38600 -38600 0.00020954 0.00013334 0.00044764 2.4193e+05 2024-05-08 21:55:51,445 INFO [main.py:798]
{rank 0/128} MD step = 171900 step time: 00:00:00.324781 Performance: 29.807 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:55:58,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 50.484 -32911 5533.1 -38444 -38444 0.00026668 5.7146e-05 0.00030954 2.4209e+05 2024-05-08 21:56:33,555 INFO [main.py:798]
{rank 0/128} MD step = 172000 step time: 00:00:00.421129 Performance: 29.812 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:56:44,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 49.823 -33007 5460.6 -38468 -38468 0.00030478 0.00022858 0.00037145 2.4228e+05 2024-05-08 21:57:19,215 INFO [main.py:798]
{rank 0/128} MD step = 172100 step time: 00:00:00.373643 Performance: 29.816 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:57:31,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 50.855 -32889 5573.8 -38463 -38463 0.00017144 0.00024763 0.00043812 2.424e+05 2024-05-08 21:58:12,756 INFO [main.py:798]
{rank 0/128} MD step = 172200 step time: 00:00:00.370166 Performance: 29.817 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:58:31,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 49.89 -32957 5468 -38425 -38425 0.00020954 0.0001762 0.00042383 2.4256e+05 2024-05-08 21:59:04,533 INFO [main.py:798]
{rank 0/128} MD step = 172300 step time: 00:00:00.334727 Performance: 29.819 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:59:15,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 49.82 -33035 5460.3 -38496 -38496 0.00020001 0.00032383 0.00026668 2.4271e+05 2024-05-08 21:59:52,033 INFO [main.py:798]
{rank 0/128} MD step = 172400 step time: 00:00:00.345949 Performance: 29.822 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 22:00:04,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 49.864 -32927 5465.2 -38392 -38392 0.00023811 0.00016191 0.00026192 2.4286e+05 2024-05-08 22:00:36,106 INFO [main.py:798]
{rank 0/128} MD step = 172500 step time: 00:00:00.363465 Performance: 29.826 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 22:00:47,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 49.835 -33075 5462 -38537 -38537 0.00030002 0.00020001 0.00030478 2.4298e+05 2024-05-08 22:01:18,185 INFO [main.py:798]
{rank 0/128} MD step = 172600 step time: 00:00:00.295019 Performance: 29.831 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 22:01:28,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 50.184 -32991 5500.2 -38491 -38491 0.00020954 -9.5243e-06 0.00028097 2.4313e+05 2024-05-08 22:02:04,750 INFO [main.py:798]
{rank 0/128} MD step = 172700 step time: 00:00:00.346155 Performance: 29.834 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:02:16,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 50.491 -33097 5533.9 -38630 -38630 0.0002524 0.00024763 0.00038097 2.4329e+05 2024-05-08 22:02:49,166 INFO [main.py:798]
{rank 0/128} MD step = 172800 step time: 00:00:00.336431 Performance: 29.838 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:03:00,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 49.817 -33028 5460 -38488 -38488 0.00013334 0.00026668 0.00047622 2.4347e+05 2024-05-08 22:03:35,833 INFO [main.py:798]
{rank 0/128} MD step = 172900 step time: 00:00:00.288742 Performance: 29.841 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:03:48,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 50.006 -32885 5480.7 -38366 -38366 0.00015239 0.00030478 0.00026668 2.4362e+05 2024-05-08 22:04:25,407 INFO [main.py:798]
{rank 0/128} MD step = 173000 step time: 00:00:00.313217 Performance: 29.844 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:04:37,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 49.96 -33012 5475.7 -38488 -38488 0.00022858 0.00024287 0.00045717 2.4379e+05 2024-05-08 22:05:13,863 INFO [main.py:798]
{rank 0/128} MD step = 173100 step time: 00:00:00.378776 Performance: 29.847 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:05:29,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 49.898 -33018 5468.9 -38487 -38487 0.00016191 0.00023811 0.00032383 2.4395e+05 2024-05-08 22:06:05,688 INFO [main.py:798]
{rank 0/128} MD step = 173200 step time: 00:00:00.317611 Performance: 29.849 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:06:37,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 49.858 -33049 5464.5 -38514 -38514 0.00025716 0.00038097 0.00032383 2.4408e+05 2024-05-08 22:07:10,322 INFO [main.py:798]
{rank 0/128} MD step = 173300 step time: 00:00:00.324288 Performance: 29.847 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:07:25,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 49.509 -33045 5426.2 -38472 -38472 0.00015239 0.00016191 0.00029525 2.4425e+05 2024-05-08 22:07:59,242 INFO [main.py:798]
{rank 0/128} MD step = 173400 step time: 00:00:00.287745 Performance: 29.849 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:08:14,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 50.838 -32881 5572 -38453 -38453 0.00017144 0.00028573 0.00040002 2.4441e+05 2024-05-08 22:08:48,337 INFO [main.py:798]
{rank 0/128} MD step = 173500 step time: 00:00:00.293500 Performance: 29.852 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:09:21,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 50.009 -33034 5481 -38515 -38515 0.00019049 0.00011429 0.0003143 2.4456e+05 2024-05-08 22:09:59,243 INFO [main.py:798]
{rank 0/128} MD step = 173600 step time: 00:00:00.332088 Performance: 29.848 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 22:10:12,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 50.432 -32975 5527.4 -38503 -38503 0.00030478 0.00015239 0.00022858 2.4471e+05 2024-05-08 22:10:45,941 INFO [main.py:798]
{rank 0/128} MD step = 173700 step time: 00:00:00.352837 Performance: 29.851 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:10:58,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 49.561 -33094 5432 -38526 -38526 0.00019049 0.00014287 0.00045717 2.4485e+05 2024-05-08 22:11:32,066 INFO [main.py:798]
{rank 0/128} MD step = 173800 step time: 00:00:00.334669 Performance: 29.855 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:11:46,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 49.879 -33018 5466.8 -38485 -38485 0.00022858 0.00019049 0.00040002 2.4503e+05 2024-05-08 22:12:18,677 INFO [main.py:798]
{rank 0/128} MD step = 173900 step time: 00:00:00.289086 Performance: 29.858 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:12:30,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 50.064 -33014 5487 -38501 -38501 0.00024763 0.00026668 0.00046669 2.4517e+05 2024-05-08 22:13:04,363 INFO [main.py:798]
{rank 0/128} MD step = 174000 step time: 00:00:00.287830 Performance: 29.862 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:13:17,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 50.338 -32900 5517.1 -38418 -38418 0.00032621 0.00022858 0.00030478 2.4535e+05 2024-05-08 22:13:53,200 INFO [main.py:798]
{rank 0/128} MD step = 174100 step time: 00:00:00.285091 Performance: 29.864 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:14:06,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 50.131 -32918 5494.5 -38412 -38412 0.0002143 0.00026668 0.00036193 2.4549e+05 2024-05-08 22:14:43,104 INFO [main.py:798]
{rank 0/128} MD step = 174200 step time: 00:00:00.302174 Performance: 29.867 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 22:15:04,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 48.909 -33017 5360.5 -38377 -38377 0.00013334 9.5243e-05 0.00022858 2.4566e+05 2024-05-08 22:15:35,032 INFO [main.py:798]
{rank 0/128} MD step = 174300 step time: 00:00:00.291192 Performance: 29.869 ns/day 0.804 hours/ns 1.729 steps/s 2024-05-08 22:15:49,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 49.898 -33103 5468.9 -38572 -38572 0.00034288 0.00019049 0.00023811 2.4576e+05 2024-05-08 22:16:24,089 INFO [main.py:798]
{rank 0/128} MD step = 174400 step time: 00:00:00.350853 Performance: 29.871 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:16:37,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 49.851 -33053 5463.7 -38517 -38517 0.00028573 8.5719e-05 0.00051431 2.4594e+05 2024-05-08 22:17:09,536 INFO [main.py:798]
{rank 0/128} MD step = 174500 step time: 00:00:00.307844 Performance: 29.875 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:17:22,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 49.873 -33014 5466.2 -38480 -38480 0.00018096 0.00024763 0.00032383 2.4607e+05 2024-05-08 22:18:00,445 INFO [main.py:798]
{rank 0/128} MD step = 174600 step time: 00:00:00.363915 Performance: 29.877 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:18:12,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 49.237 -33143 5396.5 -38540 -38540 0.00015239 0.00019049 0.00040002 2.4623e+05 2024-05-08 22:18:46,462 INFO [main.py:798]
{rank 0/128} MD step = 174700 step time: 00:00:00.394918 Performance: 29.880 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:18:58,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 49.751 -33062 5452.8 -38514 -38514 0.00032383 0.0002143 0.0003143 2.4637e+05 2024-05-08 22:19:33,319 INFO [main.py:798]
{rank 0/128} MD step = 174800 step time: 00:00:00.338375 Performance: 29.884 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:19:45,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 50.325 -33015 5515.7 -38531 -38531 0.00034288 0.00030478 0.00040955 2.4649e+05 2024-05-08 22:20:25,104 INFO [main.py:798]
{rank 0/128} MD step = 174900 step time: 00:00:00.409553 Performance: 29.885 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 22:20:43,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 49.956 -33040 5475.3 -38515 -38515 0.00011429 0.00015239 0.00038097 2.4665e+05 2024-05-08 22:21:19,532 INFO [main.py:798]
{rank 0/128} MD step = 175000 step time: 00:00:00.404938 Performance: 29.886 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 22:21:34,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 50.698 -32876 5556.5 -38433 -38433 0.00036193 5.7146e-05 0.00032859 2.468e+05 2024-05-08 22:22:07,224 INFO [main.py:798]
{rank 0/128} MD step = 175100 step time: 00:00:00.398357 Performance: 29.889 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 22:22:20,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 50.585 -32861 5544.2 -38405 -38405 0.00021906 0.00019049 0.00030954 2.4698e+05 2024-05-08 22:22:50,872 INFO [main.py:798]
{rank 0/128} MD step = 175200 step time: 00:00:00.322622 Performance: 29.894 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 22:23:03,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 50.07 -32994 5487.7 -38481 -38481 0.00016191 0.00027144 0.00045717 2.471e+05 2024-05-08 22:23:36,569 INFO [main.py:798]
{rank 0/128} MD step = 175300 step time: 00:00:00.359970 Performance: 29.897 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 22:23:48,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 50.435 -32907 5527.7 -38434 -38434 0.00030954 0.00038335 0.00036193 2.4724e+05 2024-05-08 22:24:20,839 INFO [main.py:798]
{rank 0/128} MD step = 175400 step time: 00:00:00.340586 Performance: 29.901 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 22:24:30,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 51.046 -32843 5594.7 -38438 -38438 0.00041907 0.00020596 0.00030478 2.474e+05 2024-05-08 22:25:06,063 INFO [main.py:798]
{rank 0/128} MD step = 175500 step time: 00:00:00.276296 Performance: 29.905 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 22:25:19,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 50.218 -32980 5504 -38484 -38484 0.00015239 0.00019049 0.00015239 2.4752e+05 2024-05-08 22:25:58,045 INFO [main.py:798]
{rank 0/128} MD step = 175600 step time: 00:00:00.288633 Performance: 29.907 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 22:26:12,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 49.315 -33076 5405 -38481 -38481 0.00020001 0.00022858 0.00024763 2.4769e+05 2024-05-08 22:26:44,866 INFO [main.py:798]
{rank 0/128} MD step = 175700 step time: 00:00:00.302195 Performance: 29.910 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 22:27:03,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 49.736 -33071 5451.2 -38522 -38522 0.00027621 0.00020954 0.00045717 2.4785e+05 2024-05-08 22:27:36,609 INFO [main.py:798]
{rank 0/128} MD step = 175800 step time: 00:00:00.319470 Performance: 29.912 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 22:27:49,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 49.404 -33154 5414.7 -38569 -38569 0.00019049 0.00022858 0.00026668 2.4798e+05 2024-05-08 22:28:21,833 INFO [main.py:798]
{rank 0/128} MD step = 175900 step time: 00:00:00.338885 Performance: 29.915 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 22:28:33,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 50.332 -32936 5516.4 -38452 -38452 0.00016191 0.00016191 0.00037621 2.4816e+05 2024-05-08 22:29:06,119 INFO [main.py:798]
{rank 0/128} MD step = 176000 step time: 00:00:00.352727 Performance: 29.919 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 22:29:16,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 50.066 -32954 5487.3 -38441 -38441 0.00032383 0.00014287 0.00037145 2.4829e+05 2024-05-08 22:29:58,540 INFO [main.py:798]
{rank 0/128} MD step = 176100 step time: 00:00:00.378649 Performance: 29.921 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:30:20,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 50.2 -33073 5502 -38575 -38575 0.00030478 0.00026192 0.00023811 2.4845e+05 2024-05-08 22:30:59,762 INFO [main.py:798]
{rank 0/128} MD step = 176200 step time: 00:00:00.345304 Performance: 29.920 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 22:31:11,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 50.174 -33069 5499.2 -38568 -38568 0.00015239 0.00020477 0.00045717 2.4859e+05 2024-05-08 22:31:46,050 INFO [main.py:798]
{rank 0/128} MD step = 176300 step time: 00:00:00.365074 Performance: 29.923 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:31:57,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 49.608 -33105 5437.1 -38542 -38542 0.00020954 0.00022858 0.00040002 2.4874e+05 2024-05-08 22:32:32,985 INFO [main.py:798]
{rank 0/128} MD step = 176400 step time: 00:00:00.347960 Performance: 29.926 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:32:44,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 49.981 -33046 5478 -38524 -38524 0.00026668 0.00022858 0.00027144 2.4891e+05 2024-05-08 22:33:22,361 INFO [main.py:798]
{rank 0/128} MD step = 176500 step time: 00:00:00.374405 Performance: 29.929 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:33:35,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 49.973 -32953 5477.1 -38430 -38430 0.00020001 0.00012382 0.00032383 2.491e+05 2024-05-08 22:34:12,162 INFO [main.py:798]
{rank 0/128} MD step = 176600 step time: 00:00:00.359484 Performance: 29.931 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:34:24,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 49.717 -33242 5449.1 -38691 -38691 0.00026668 0.00011429 0.00049527 2.4923e+05 2024-05-08 22:34:59,573 INFO [main.py:798]
{rank 0/128} MD step = 176700 step time: 00:00:00.355710 Performance: 29.934 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:35:12,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 49.77 -33205 5454.9 -38660 -38660 0.00019525 0.00013334 0.00036193 2.4935e+05 2024-05-08 22:35:46,811 INFO [main.py:798]
{rank 0/128} MD step = 176800 step time: 00:00:00.382772 Performance: 29.937 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 22:35:56,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 49.699 -33086 5447 -38533 -38533 0.00016191 0.00012382 0.00030478 2.4952e+05 2024-05-08 22:36:30,761 INFO [main.py:798]
{rank 0/128} MD step = 176900 step time: 00:00:00.356920 Performance: 29.941 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 22:36:41,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 49.789 -33060 5456.9 -38517 -38517 0.00014287 0.00013334 0.00032383 2.4969e+05 2024-05-08 22:37:17,417 INFO [main.py:798]
{rank 0/128} MD step = 177000 step time: 00:00:00.389988 Performance: 29.944 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 22:37:29,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 49.861 -33106 5464.8 -38571 -38571 0.00022858 0.0002524 0.00040955 2.498e+05 2024-05-08 22:38:01,742 INFO [main.py:798]
{rank 0/128} MD step = 177100 step time: 00:00:00.339833 Performance: 29.948 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 22:38:13,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 49.605 -33023 5436.8 -38460 -38460 0.00030478 0.00028573 0.00043812 2.4996e+05 2024-05-08 22:38:48,197 INFO [main.py:798]
{rank 0/128} MD step = 177200 step time: 00:00:00.366878 Performance: 29.952 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 22:39:01,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 50.258 -33004 5508.4 -38512 -38512 9.5243e-05 -3.8097e-05 0.00034288 2.5012e+05 2024-05-08 22:39:34,424 INFO [main.py:798]
{rank 0/128} MD step = 177300 step time: 00:00:00.312580 Performance: 29.955 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:39:47,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 50.895 -33053 5578.2 -38631 -38631 0.00011429 0.00019049 0.00037145 2.5026e+05 2024-05-08 22:40:24,972 INFO [main.py:798]
{rank 0/128} MD step = 177400 step time: 00:00:00.354208 Performance: 29.957 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:40:36,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 50.22 -32974 5504.1 -38478 -38478 0.00030002 0.00030478 0.00026668 2.5046e+05 2024-05-08 22:41:10,031 INFO [main.py:798]
{rank 0/128} MD step = 177500 step time: 00:00:00.349708 Performance: 29.961 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:41:18,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 49.66 -32997 5442.8 -38440 -38440 0.00022382 5.7146e-05 0.0003905 2.506e+05 2024-05-08 22:41:57,408 INFO [main.py:798]
{rank 0/128} MD step = 177600 step time: 00:00:00.325273 Performance: 29.964 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:42:09,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 50.278 -32922 5510.6 -38433 -38433 0.00032383 0.00025716 0.00024763 2.5076e+05 2024-05-08 22:42:45,948 INFO [main.py:798]
{rank 0/128} MD step = 177700 step time: 00:00:00.360769 Performance: 29.966 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:42:57,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 50.326 -32958 5515.8 -38474 -38474 0.00036193 0.00014287 0.00026668 2.5092e+05 2024-05-08 22:43:32,976 INFO [main.py:798]
{rank 0/128} MD step = 177800 step time: 00:00:00.402782 Performance: 29.970 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 22:43:44,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 49.997 -33062 5479.7 -38542 -38542 0.00020001 0.00011429 0.00038097 2.5107e+05 2024-05-08 22:44:16,075 INFO [main.py:798]
{rank 0/128} MD step = 177900 step time: 00:00:00.428154 Performance: 29.974 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 22:44:28,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 50.065 -33041 5487.2 -38529 -38529 0.00015239 0.00018096 0.00041907 2.5119e+05 2024-05-08 22:45:00,620 INFO [main.py:798]
{rank 0/128} MD step = 178000 step time: 00:00:00.331048 Performance: 29.978 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 22:45:12,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 50.355 -32905 5519 -38424 -38424 0.00028573 0.00015239 0.00041907 2.5137e+05 2024-05-08 22:45:49,037 INFO [main.py:798]
{rank 0/128} MD step = 178100 step time: 00:00:00.348610 Performance: 29.980 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 22:46:10,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 50.247 -32990 5507.2 -38498 -38498 0.00022858 0.00019049 0.00038097 2.5154e+05 2024-05-08 22:46:46,363 INFO [main.py:798]
{rank 0/128} MD step = 178200 step time: 00:00:00.304799 Performance: 29.980 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 22:46:57,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 49.625 -33049 5438.9 -38488 -38488 0.00016191 0.00011429 0.00028573 2.5171e+05 2024-05-08 22:47:33,550 INFO [main.py:798]
{rank 0/128} MD step = 178300 step time: 00:00:00.355227 Performance: 29.984 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 22:47:46,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 50.348 -32951 5518.2 -38470 -38470 0.00026668 -2.3811e-05 0.00034764 2.5181e+05 2024-05-08 22:48:19,046 INFO [main.py:798]
{rank 0/128} MD step = 178400 step time: 00:00:00.341348 Performance: 29.987 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 22:48:31,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 49.681 -33007 5445.1 -38452 -38452 0.00027621 -3.8097e-05 0.00035716 2.5196e+05 2024-05-08 22:49:07,978 INFO [main.py:798]
{rank 0/128} MD step = 178500 step time: 00:00:00.365638 Performance: 29.990 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:49:20,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 50.08 -32871 5488.8 -38359 -38359 0.00019049 9.5243e-05 0.00041907 2.5215e+05 2024-05-08 22:49:52,370 INFO [main.py:798]
{rank 0/128} MD step = 178600 step time: 00:00:00.361787 Performance: 29.993 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:50:04,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 50.176 -32967 5499.4 -38467 -38467 0.00025716 0.00019049 0.00026192 2.5228e+05 2024-05-08 22:50:39,083 INFO [main.py:798]
{rank 0/128} MD step = 178700 step time: 00:00:00.355180 Performance: 29.997 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:50:50,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 50.505 -32884 5535.4 -38419 -38419 0.00024763 7.6195e-05 0.00026668 2.5244e+05 2024-05-08 22:51:25,557 INFO [main.py:798]
{rank 0/128} MD step = 178800 step time: 00:00:00.402020 Performance: 30.000 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:51:37,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 49.295 -33111 5402.8 -38514 -38514 0.00033335 9.5243e-05 0.00023811 2.526e+05 2024-05-08 22:52:09,952 INFO [main.py:798]
{rank 0/128} MD step = 178900 step time: 00:00:00.387709 Performance: 30.004 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:52:21,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 49.407 -33087 5415.1 -38502 -38502 0.00011429 7.6195e-05 0.00024763 2.5274e+05 2024-05-08 22:52:56,908 INFO [main.py:798]
{rank 0/128} MD step = 179000 step time: 00:00:00.350667 Performance: 30.007 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:53:08,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 49.506 -32944 5425.9 -38370 -38370 0.00023335 0.00012382 0.00041907 2.5291e+05 2024-05-08 22:53:43,957 INFO [main.py:798]
{rank 0/128} MD step = 179100 step time: 00:00:00.282485 Performance: 30.010 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:54:06,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 50.305 -32831 5513.4 -38345 -38345 0.00026668 0 0.00016191 2.5306e+05 2024-05-08 22:54:43,291 INFO [main.py:798]
{rank 0/128} MD step = 179200 step time: 00:00:00.319098 Performance: 30.009 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:54:58,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 50.61 -32817 5546.9 -38364 -38364 0.00032383 -0.00015239 0.00030478 2.5321e+05 2024-05-08 22:55:32,786 INFO [main.py:798]
{rank 0/128} MD step = 179300 step time: 00:00:00.327046 Performance: 30.012 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:55:47,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 49.969 -33010 5476.7 -38487 -38487 0.00019049 3.8097e-05 0.00046669 2.5335e+05 2024-05-08 22:56:20,032 INFO [main.py:798]
{rank 0/128} MD step = 179400 step time: 00:00:00.339006 Performance: 30.015 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:56:33,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 50.27 -32993 5509.6 -38502 -38502 0.00023811 0.00010953 0.00026668 2.5349e+05 2024-05-08 22:57:07,971 INFO [main.py:798]
{rank 0/128} MD step = 179500 step time: 00:00:00.347928 Performance: 30.018 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:57:23,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 50.425 -32996 5526.6 -38522 -38522 0.00028097 0.00028573 0.0003143 2.5364e+05 2024-05-08 22:57:55,570 INFO [main.py:798]
{rank 0/128} MD step = 179600 step time: 00:00:00.316847 Performance: 30.020 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 22:58:11,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 49.58 -33119 5434 -38553 -38553 0.00022858 -1.9049e-05 0.00052384 2.538e+05 2024-05-08 22:58:47,883 INFO [main.py:798]
{rank 0/128} MD step = 179700 step time: 00:00:00.426124 Performance: 30.022 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 22:59:01,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 50.521 -32877 5537.2 -38415 -38415 0.00026668 -0.00015239 0.00032383 2.5394e+05 2024-05-08 22:59:34,498 INFO [main.py:798]
{rank 0/128} MD step = 179800 step time: 00:00:00.396064 Performance: 30.025 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:59:48,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 49.806 -32924 5458.8 -38383 -38383 0.00020954 0.0001762 0.00034288 2.5412e+05 2024-05-08 23:00:23,264 INFO [main.py:798]
{rank 0/128} MD step = 179900 step time: 00:00:00.357425 Performance: 30.028 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 23:00:34,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 49.325 -33048 5406 -38454 -38454 0.00030478 7.6195e-05 0.00041907 2.5423e+05 2024-05-08 23:01:09,997 INFO [main.py:798]
{rank 0/128} MD step = 180000 step time: 00:00:00.424008 Performance: 30.031 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 23:01:18,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 50.648 -32911 5551 -38462 -38462 0.00022858 6.667e-05 0.00055717 2.5441e+05 2024-05-08 23:01:56,135 INFO [main.py:798]
{rank 0/128} MD step = 180100 step time: 00:00:00.389954 Performance: 30.034 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 23:02:07,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 50.435 -32919 5527.7 -38447 -38447 0.0003143 -0.00018096 0.00040002 2.5454e+05 2024-05-08 23:02:40,212 INFO [main.py:798]
{rank 0/128} MD step = 180200 step time: 00:00:00.317518 Performance: 30.038 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 23:02:52,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 49.376 -32951 5411.7 -38362 -38362 0.00022858 3.8097e-05 0.00041907 2.5471e+05 2024-05-08 23:03:29,069 INFO [main.py:798]
{rank 0/128} MD step = 180300 step time: 00:00:00.357634 Performance: 30.041 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 23:03:43,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 49.596 -32971 5435.8 -38407 -38407 0.00013334 -0.00015239 0.00019049 2.5483e+05 2024-05-08 23:04:15,841 INFO [main.py:798]
{rank 0/128} MD step = 180400 step time: 00:00:00.384517 Performance: 30.044 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 23:04:32,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 49.948 -32937 5474.4 -38411 -38411 0.00024763 -0.00017144 0.00038097 2.5498e+05 2024-05-08 23:05:05,536 INFO [main.py:798]
{rank 0/128} MD step = 180500 step time: 00:00:00.327793 Performance: 30.046 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 23:05:17,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 49.672 -32942 5444.1 -38387 -38387 0.00027621 0.00014287 0.00038097 2.5514e+05 2024-05-08 23:05:53,191 INFO [main.py:798]
{rank 0/128} MD step = 180600 step time: 00:00:00.318175 Performance: 30.049 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 23:06:09,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 50.049 -32903 5485.5 -38388 -38388 0.00028573 1.9049e-05 0.00022858 2.5527e+05 2024-05-08 23:06:42,067 INFO [main.py:798]
{rank 0/128} MD step = 180700 step time: 00:00:00.269570 Performance: 30.051 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 23:06:53,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 50.264 -32923 5509 -38432 -38432 0.00034288 6.667e-05 0.00043812 2.5542e+05 2024-05-08 23:07:28,161 INFO [main.py:798]
{rank 0/128} MD step = 180800 step time: 00:00:00.381793 Performance: 30.055 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 23:07:43,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 50.028 -32991 5483.2 -38474 -38474 0.00027621 1.9049e-05 0.00018096 2.5553e+05 2024-05-08 23:08:13,008 INFO [main.py:798]
{rank 0/128} MD step = 180900 step time: 00:00:00.255613 Performance: 30.058 ns/day 0.798 hours/ns 1.739 steps/s 2024-05-08 23:08:40,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 50.069 -32913 5487.7 -38401 -38401 0.00022858 -0.00020954 0.00019049 2.5568e+05 2024-05-08 23:09:11,924 INFO [main.py:798]
{rank 0/128} MD step = 181000 step time: 00:00:00.301483 Performance: 30.058 ns/day 0.798 hours/ns 1.739 steps/s 2024-05-08 23:09:24,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 50.332 -33014 5516.4 -38531 -38531 0.00014287 -4.7622e-06 0.00028573 2.5581e+05 2024-05-08 23:09:59,393 INFO [main.py:798]
{rank 0/128} MD step = 181100 step time: 00:00:00.380000 Performance: 30.061 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 23:10:10,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 49.859 -32913 5464.6 -38377 -38377 3.8097e-05 -6.667e-05 0.00045717 2.5596e+05 2024-05-08 23:10:45,953 INFO [main.py:798]
{rank 0/128} MD step = 181200 step time: 00:00:00.326624 Performance: 30.064 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 23:10:58,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 49.52 -33055 5427.5 -38483 -38483 0.00028573 0.00012382 0.00044764 2.5608e+05 2024-05-08 23:11:30,901 INFO [main.py:798]
{rank 0/128} MD step = 181300 step time: 00:00:00.377480 Performance: 30.067 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 23:11:42,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 50.069 -32871 5487.6 -38359 -38359 0.00013334 0.00018096 0.00022858 2.5625e+05 2024-05-08 23:12:20,985 INFO [main.py:798]
{rank 0/128} MD step = 181400 step time: 00:00:00.360733 Performance: 30.070 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 23:12:33,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 49.816 -32902 5459.9 -38362 -38362 0.00020954 7.1433e-05 0.00019049 2.564e+05 2024-05-08 23:13:06,583 INFO [main.py:798]
{rank 0/128} MD step = 181500 step time: 00:00:00.310040 Performance: 30.073 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 23:13:18,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 49.236 -33089 5396.3 -38485 -38485 0.00020954 0.00012382 0.00044764 2.5654e+05 2024-05-08 23:13:52,285 INFO [main.py:798]
{rank 0/128} MD step = 181600 step time: 00:00:00.269324 Performance: 30.076 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:14:08,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 49.427 -33288 5417.3 -38706 -38706 7.6195e-05 -7.6195e-05 0.00040955 2.5667e+05 2024-05-08 23:14:42,773 INFO [main.py:798]
{rank 0/128} MD step = 181700 step time: 00:00:00.330129 Performance: 30.078 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:14:54,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 50.168 -33387 5498.4 -38886 -38886 0.00015239 -0.00018334 0.00028573 2.5681e+05 2024-05-08 23:15:26,648 INFO [main.py:798]
{rank 0/128} MD step = 181800 step time: 00:00:00.267874 Performance: 30.082 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:15:39,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 50.329 -33305 5516.1 -38821 -38821 0.00020477 0.00020954 0.00032383 2.5698e+05 2024-05-08 23:16:13,469 INFO [main.py:798]
{rank 0/128} MD step = 181900 step time: 00:00:00.254352 Performance: 30.085 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:16:32,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 50.241 -33393 5506.4 -38900 -38900 0.00022858 0.00022858 0.00045717 2.5711e+05 2024-05-08 23:17:07,653 INFO [main.py:798]
{rank 0/128} MD step = 182000 step time: 00:00:00.285085 Performance: 30.086 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:17:16,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 50.635 -33317 5549.6 -38867 -38867 0.00024763 7.6195e-05 0.00041431 2.5727e+05 2024-05-08 23:17:54,873 INFO [main.py:798]
{rank 0/128} MD step = 182100 step time: 00:00:00.269538 Performance: 30.089 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:18:08,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 50.949 -33278 5584 -38862 -38862 0.00015239 0.00018572 0.00023811 2.5744e+05 2024-05-08 23:18:44,813 INFO [main.py:798]
{rank 0/128} MD step = 182200 step time: 00:00:00.317914 Performance: 30.091 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 23:19:00,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 49.57 -33519 5432.9 -38952 -38952 0.00021906 0.00026668 0.0003524 2.5757e+05 2024-05-08 23:19:31,988 INFO [main.py:798]
{rank 0/128} MD step = 182300 step time: 00:00:00.306733 Performance: 30.094 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:19:44,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 50.109 -33386 5492 -38878 -38878 0.00026668 0.00016191 0.00041907 2.5773e+05 2024-05-08 23:20:18,757 INFO [main.py:798]
{rank 0/128} MD step = 182400 step time: 00:00:00.297557 Performance: 30.097 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:20:31,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 49.755 -33437 5453.2 -38890 -38890 0.00034764 -1.4287e-05 0.00041907 2.5786e+05 2024-05-08 23:21:08,764 INFO [main.py:798]
{rank 0/128} MD step = 182500 step time: 00:00:00.339930 Performance: 30.100 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:21:21,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 49.832 -33429 5461.7 -38891 -38891 0.00017144 0.00014287 0.00040002 2.5801e+05 2024-05-08 23:22:02,298 INFO [main.py:798]
{rank 0/128} MD step = 182600 step time: 00:00:00.335253 Performance: 30.101 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:22:12,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 48.774 -33611 5345.6 -38957 -38957 0.00019049 5.7146e-05 0.00032383 2.5816e+05 2024-05-08 23:22:51,437 INFO [main.py:798]
{rank 0/128} MD step = 182700 step time: 00:00:00.430390 Performance: 30.103 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:23:03,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 49.231 -33592 5395.8 -38988 -38988 0.00020954 7.1433e-05 0.00019525 2.5834e+05 2024-05-08 23:23:35,679 INFO [main.py:798]
{rank 0/128} MD step = 182800 step time: 00:00:00.356553 Performance: 30.107 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 23:23:47,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 50.017 -33419 5482 -38901 -38901 0.00031907 -9.5243e-06 0.00037145 2.5854e+05 2024-05-08 23:24:20,318 INFO [main.py:798]
{rank 0/128} MD step = 182900 step time: 00:00:00.355085 Performance: 30.110 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:24:35,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 49.856 -33366 5464.3 -38830 -38830 0.00020001 0.00028573 0.00023335 2.5866e+05 2024-05-08 23:25:09,368 INFO [main.py:798]
{rank 0/128} MD step = 183000 step time: 00:00:00.356547 Performance: 30.113 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:25:23,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 49.937 -33382 5473.1 -38855 -38855 0.00030478 0.00015239 0.00034288 2.5882e+05 2024-05-08 23:25:55,398 INFO [main.py:798]
{rank 0/128} MD step = 183100 step time: 00:00:00.349505 Performance: 30.116 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:26:04,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 49.731 -33461 5450.6 -38911 -38911 0.00022858 9.5243e-06 0.00036193 2.5896e+05 2024-05-08 23:26:37,015 INFO [main.py:798]
{rank 0/128} MD step = 183200 step time: 00:00:00.395346 Performance: 30.121 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:26:51,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 49.701 -33504 5447.3 -38951 -38951 0.00026668 8.0957e-05 0.00026668 2.5914e+05 2024-05-08 23:27:25,328 INFO [main.py:798]
{rank 0/128} MD step = 183300 step time: 00:00:00.271758 Performance: 30.123 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:27:33,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 49.31 -33556 5404.4 -38961 -38961 7.6195e-05 -3.8097e-05 0.00022858 2.5929e+05 2024-05-08 23:28:10,809 INFO [main.py:798]
{rank 0/128} MD step = 183400 step time: 00:00:00.268748 Performance: 30.127 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 23:28:23,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 49.994 -33360 5479.4 -38839 -38839 0.00032383 0.00020954 0.00026668 2.5943e+05 2024-05-08 23:28:57,049 INFO [main.py:798]
{rank 0/128} MD step = 183500 step time: 00:00:00.315544 Performance: 30.130 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 23:29:11,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 50.288 -33353 5511.6 -38865 -38865 0.00023811 0.00017144 0.00034288 2.5959e+05 2024-05-08 23:29:46,246 INFO [main.py:798]
{rank 0/128} MD step = 183600 step time: 00:00:00.339610 Performance: 30.132 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:29:59,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 50.307 -33385 5513.7 -38899 -38899 0.00028573 0.00027621 0.00053336 2.5974e+05 2024-05-08 23:30:35,647 INFO [main.py:798]
{rank 0/128} MD step = 183700 step time: 00:00:00.371775 Performance: 30.134 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:30:50,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 50.632 -33349 5549.3 -38898 -38898 0.00020954 0.00027621 0.00028573 2.5987e+05 2024-05-08 23:31:27,895 INFO [main.py:798]
{rank 0/128} MD step = 183800 step time: 00:00:00.358072 Performance: 30.136 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:31:43,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 50.24 -33428 5506.4 -38934 -38934 0.00017144 0.00011429 0.00036193 2.6001e+05 2024-05-08 23:32:14,263 INFO [main.py:798]
{rank 0/128} MD step = 183900 step time: 00:00:00.308975 Performance: 30.139 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:32:24,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 50.257 -33469 5508.2 -38977 -38977 0.00030478 -3.8097e-05 0.00040002 2.6017e+05 2024-05-08 23:33:01,397 INFO [main.py:798]
{rank 0/128} MD step = 184000 step time: 00:00:00.331295 Performance: 30.142 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:33:16,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 50.724 -33362 5559.4 -38921 -38921 0.00017144 0.00011429 0.00028573 2.6033e+05 2024-05-08 23:33:54,104 INFO [main.py:798]
{rank 0/128} MD step = 184100 step time: 00:00:00.363240 Performance: 30.143 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 23:34:05,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 50.455 -33474 5529.9 -39004 -39004 0.00018096 1.9049e-05 0.00046669 2.6048e+05 2024-05-08 23:34:39,576 INFO [main.py:798]
{rank 0/128} MD step = 184200 step time: 00:00:00.348316 Performance: 30.147 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:34:56,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 50.353 -33376 5518.7 -38895 -38895 0.00019049 0.00012382 0.00032383 2.6064e+05 2024-05-08 23:35:27,735 INFO [main.py:798]
{rank 0/128} MD step = 184300 step time: 00:00:00.447610 Performance: 30.149 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:35:39,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 49.813 -33327 5459.5 -38786 -38786 6.667e-05 7.6195e-05 0.00032383 2.6078e+05 2024-05-08 23:36:12,085 INFO [main.py:798]
{rank 0/128} MD step = 184400 step time: 00:00:00.313398 Performance: 30.153 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:36:26,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 49.619 -33399 5438.3 -38838 -38838 0.00020001 0.00013334 0.00034288 2.6092e+05 2024-05-08 23:37:02,076 INFO [main.py:798]
{rank 0/128} MD step = 184500 step time: 00:00:00.304755 Performance: 30.155 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:37:18,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 49.111 -33636 5382.6 -39019 -39019 0.00019049 0.00018096 0.00042145 2.6107e+05 2024-05-08 23:38:00,560 INFO [main.py:798]
{rank 0/128} MD step = 184600 step time: 00:00:00.337085 Performance: 30.155 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:38:15,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 50.196 -33481 5501.6 -38983 -38983 0.00020954 0.00020954 0.00035478 2.6124e+05 2024-05-08 23:38:47,185 INFO [main.py:798]
{rank 0/128} MD step = 184700 step time: 00:00:00.339025 Performance: 30.158 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:38:58,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 49.663 -33447 5443.1 -38890 -38890 0.00022858 0.00024763 0.00045717 2.6141e+05 2024-05-08 23:39:30,158 INFO [main.py:798]
{rank 0/128} MD step = 184800 step time: 00:00:00.289422 Performance: 30.162 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 23:39:42,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 49.995 -33497 5479.6 -38977 -38977 0.00021906 -3.8097e-05 0.00038097 2.6155e+05 2024-05-08 23:40:16,519 INFO [main.py:798]
{rank 0/128} MD step = 184900 step time: 00:00:00.322057 Performance: 30.165 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 23:40:42,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 50.01 -33377 5481.2 -38859 -38859 0.00041907 -3.8097e-05 0.00038097 2.6172e+05 2024-05-08 23:41:15,942 INFO [main.py:798]
{rank 0/128} MD step = 185000 step time: 00:00:00.358943 Performance: 30.164 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 23:41:27,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 49.287 -33471 5402 -38873 -38873 9.5243e-05 9.5243e-06 0.00032383 2.6185e+05 2024-05-08 23:42:03,422 INFO [main.py:798]
{rank 0/128} MD step = 185100 step time: 00:00:00.296154 Performance: 30.167 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 23:42:16,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 50.492 -33305 5534 -38839 -38839 0.00019049 0.00025716 0.00034288 2.6203e+05 2024-05-08 23:42:47,995 INFO [main.py:798]
{rank 0/128} MD step = 185200 step time: 00:00:00.334512 Performance: 30.171 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 23:42:59,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 50.512 -33330 5536.1 -38866 -38866 0.00017144 0.00015239 0.00024763 2.6216e+05 2024-05-08 23:43:36,620 INFO [main.py:798]
{rank 0/128} MD step = 185300 step time: 00:00:00.292773 Performance: 30.173 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 23:43:49,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 50.281 -33451 5510.8 -38962 -38962 0.00027621 0.00011429 0.00049527 2.623e+05 2024-05-08 23:44:25,565 INFO [main.py:798]
{rank 0/128} MD step = 185400 step time: 00:00:00.336563 Performance: 30.176 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 23:44:37,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 50.157 -33294 5497.3 -38791 -38791 0.00015239 9.5243e-05 0.00043812 2.625e+05 2024-05-08 23:45:11,888 INFO [main.py:798]
{rank 0/128} MD step = 185500 step time: 00:00:00.325364 Performance: 30.179 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 23:45:22,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 50.502 -33356 5535.1 -38891 -38891 0.00017144 0.00015239 0.00040002 2.6263e+05 2024-05-08 23:45:57,215 INFO [main.py:798]
{rank 0/128} MD step = 185600 step time: 00:00:00.405574 Performance: 30.182 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:46:09,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 50.872 -33310 5575.6 -38886 -38886 9.5243e-05 0.00018096 0.00040002 2.6279e+05 2024-05-08 23:46:42,333 INFO [main.py:798]
{rank 0/128} MD step = 185700 step time: 00:00:00.300289 Performance: 30.185 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:47:00,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 51.009 -33299 5590.7 -38890 -38890 0.00024763 1.9049e-05 0.00017144 2.6295e+05 2024-05-08 23:47:37,573 INFO [main.py:798]
{rank 0/128} MD step = 185800 step time: 00:00:00.348712 Performance: 30.186 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:47:49,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 49.979 -33387 5477.7 -38865 -38865 0.00026668 -9.5243e-05 0.00036193 2.6312e+05 2024-05-08 23:48:24,324 INFO [main.py:798]
{rank 0/128} MD step = 185900 step time: 00:00:00.394327 Performance: 30.189 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:48:39,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 50.281 -33462 5510.8 -38972 -38972 0.00023811 0.00021906 0.00032383 2.6323e+05 2024-05-08 23:49:12,182 INFO [main.py:798]
{rank 0/128} MD step = 186000 step time: 00:00:00.352364 Performance: 30.192 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:49:24,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 49.639 -33530 5440.5 -38970 -38970 0.00019049 0.00015239 0.00030478 2.6335e+05 2024-05-08 23:49:59,186 INFO [main.py:798]
{rank 0/128} MD step = 186100 step time: 00:00:00.307372 Performance: 30.195 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:50:25,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 50.237 -33407 5506 -38913 -38913 0.00022858 0.00018096 0.00041431 2.6353e+05 2024-05-08 23:51:00,200 INFO [main.py:798]
{rank 0/128} MD step = 186200 step time: 00:00:00.290892 Performance: 30.193 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:51:14,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 50.6 -33443 5545.8 -38989 -38989 7.6195e-05 5.7146e-05 0.00022858 2.6366e+05 2024-05-08 23:51:49,409 INFO [main.py:798]
{rank 0/128} MD step = 186300 step time: 00:00:00.363037 Performance: 30.196 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 23:52:01,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 49.448 -33429 5419.6 -38849 -38849 0.00017144 3.8097e-05 0.00043812 2.6381e+05 2024-05-08 23:52:34,112 INFO [main.py:798]
{rank 0/128} MD step = 186400 step time: 00:00:00.417561 Performance: 30.199 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 23:52:45,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 50.497 -33440 5534.5 -38975 -38975 0.00013334 0.00016906 0.00040955 2.6395e+05 2024-05-08 23:53:20,198 INFO [main.py:798]
{rank 0/128} MD step = 186500 step time: 00:00:00.318163 Performance: 30.202 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 23:53:31,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 49.741 -33388 5451.6 -38840 -38840 0.00011429 0.00017144 0.00034288 2.6409e+05 2024-05-08 23:54:08,079 INFO [main.py:798]
{rank 0/128} MD step = 186600 step time: 00:00:00.325097 Performance: 30.205 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 23:54:33,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 50.095 -33479 5490.5 -38969 -38969 0.00030478 0.00015239 0.0002143 2.6424e+05 2024-05-08 23:55:08,914 INFO [main.py:798]
{rank 0/128} MD step = 186700 step time: 00:00:00.308529 Performance: 30.204 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 23:55:19,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 49.128 -33637 5384.5 -39022 -39022 0.00020954 0.00024763 0.00037145 2.6441e+05 2024-05-08 23:55:51,721 INFO [main.py:798]
{rank 0/128} MD step = 186800 step time: 00:00:00.401533 Performance: 30.208 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 23:56:08,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 50.004 -33373 5480.5 -38853 -38853 0.00026668 0.00028573 0.00053336 2.6458e+05 2024-05-08 23:56:42,640 INFO [main.py:798]
{rank 0/128} MD step = 186900 step time: 00:00:00.350072 Performance: 30.210 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 23:56:58,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 49.749 -33494 5452.5 -38946 -38946 0.00034288 0.00028573 0.00030478 2.6471e+05 2024-05-08 23:57:33,655 INFO [main.py:798]
{rank 0/128} MD step = 187000 step time: 00:00:00.331930 Performance: 30.212 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 23:57:45,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 49.657 -33481 5442.5 -38924 -38924 0.00032383 0.00020954 0.00028573 2.6486e+05 2024-05-08 23:58:18,766 INFO [main.py:798]
{rank 0/128} MD step = 187100 step time: 00:00:00.349191 Performance: 30.215 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:58:29,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 49.709 -33494 5448.2 -38942 -38942 0.00028097 0.00019049 0.00036193 2.6498e+05 2024-05-08 23:59:03,749 INFO [main.py:798]
{rank 0/128} MD step = 187200 step time: 00:00:00.303682 Performance: 30.219 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:59:14,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 49.2 -33456 5392.4 -38849 -38849 0.00022858 0.00011429 0.00036193 2.6518e+05 2024-05-08 23:59:50,573 INFO [main.py:798]
{rank 0/128} MD step = 187300 step time: 00:00:00.332271 Performance: 30.221 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-09 00:00:02,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 50.719 -33320 5558.9 -38879 -38879 0.00018096 0.00013334 0.00036193 2.6532e+05 2024-05-09 00:00:32,424 INFO [main.py:798]
{rank 0/128} MD step = 187400 step time: 00:00:00.302389 Performance: 30.226 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-09 00:00:44,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 50.518 -33482 5536.8 -39018 -39018 0.00022858 0.00018334 0.00052384 2.6545e+05 2024-05-09 00:01:19,107 INFO [main.py:798]
{rank 0/128} MD step = 187500 step time: 00:00:00.299500 Performance: 30.229 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-09 00:01:28,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 50.528 -33333 5538 -38871 -38871 0.00013334 0.00020954 0.00030478 2.6562e+05 2024-05-09 00:02:09,176 INFO [main.py:798]
{rank 0/128} MD step = 187600 step time: 00:00:00.293801 Performance: 30.231 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-09 00:02:19,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 49.661 -33396 5442.9 -38839 -38839 0.00023811 0.00025716 0.00029525 2.6579e+05 2024-05-09 00:02:57,246 INFO [main.py:798]
{rank 0/128} MD step = 187700 step time: 00:00:00.269106 Performance: 30.233 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:03:14,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 50.148 -33406 5496.3 -38903 -38903 0.00022858 0.00014287 0.00053336 2.6594e+05 2024-05-09 00:03:51,795 INFO [main.py:798]
{rank 0/128} MD step = 187800 step time: 00:00:00.391840 Performance: 30.234 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:04:02,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 50.832 -33368 5571.3 -38940 -38940 0.00030478 0.00011429 0.00045717 2.6607e+05 2024-05-09 00:04:43,703 INFO [main.py:798]
{rank 0/128} MD step = 187900 step time: 00:00:00.281994 Performance: 30.236 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:04:55,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 51.161 -33316 5607.3 -38923 -38923 0.00030478 0.00024763 0.00034288 2.6624e+05 2024-05-09 00:05:32,307 INFO [main.py:798]
{rank 0/128} MD step = 188000 step time: 00:00:00.263589 Performance: 30.238 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:05:43,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 49.334 -33462 5407.1 -38869 -38869 0.00030478 0.00015239 0.0003405 2.6638e+05 2024-05-09 00:06:20,167 INFO [main.py:798]
{rank 0/128} MD step = 188100 step time: 00:00:00.289353 Performance: 30.241 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:06:32,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 50.062 -33401 5486.8 -38888 -38888 0.00027621 0.00026668 0.00022858 2.6654e+05 2024-05-09 00:07:09,227 INFO [main.py:798]
{rank 0/128} MD step = 188200 step time: 00:00:00.297517 Performance: 30.243 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-09 00:07:20,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 49.164 -33487 5388.5 -38875 -38875 0.00016191 0.00024763 0.00045717 2.667e+05 2024-05-09 00:07:53,031 INFO [main.py:798]
{rank 0/128} MD step = 188300 step time: 00:00:00.290184 Performance: 30.247 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-09 00:08:05,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 50.231 -33339 5505.4 -38844 -38844 0.00015239 0.00023811 0.00044764 2.6683e+05 2024-05-09 00:08:43,568 INFO [main.py:798]
{rank 0/128} MD step = 188400 step time: 00:00:00.347074 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-09 00:08:55,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 49.926 -33406 5472 -38878 -38878 0.00032383 -9.5243e-06 0.00051431 2.67e+05 2024-05-09 00:09:30,944 INFO [main.py:798]
{rank 0/128} MD step = 188500 step time: 00:00:00.331233 Performance: 30.251 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:09:42,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 49.968 -33346 5476.6 -38822 -38822 0.00020001 9.5243e-05 0.00037145 2.6718e+05 2024-05-09 00:10:19,994 INFO [main.py:798]
{rank 0/128} MD step = 188600 step time: 00:00:00.356098 Performance: 30.253 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:10:41,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 50.395 -33422 5523.3 -38946 -38946 0.00022858 9.5243e-05 0.00041907 2.6733e+05 2024-05-09 00:11:17,524 INFO [main.py:798]
{rank 0/128} MD step = 188700 step time: 00:00:00.310143 Performance: 30.253 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:11:35,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 49.252 -33475 5398.1 -38873 -38873 0.00021906 0 0.00028573 2.675e+05 2024-05-09 00:12:08,122 INFO [main.py:798]
{rank 0/128} MD step = 188800 step time: 00:00:00.335141 Performance: 30.255 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:12:18,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 50.092 -33459 5490.1 -38949 -38949 0.00018096 -3.8097e-05 0.00040002 2.6762e+05 2024-05-09 00:12:53,335 INFO [main.py:798]
{rank 0/128} MD step = 188900 step time: 00:00:00.364180 Performance: 30.258 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:13:04,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 50.072 -33324 5487.9 -38812 -38812 0.00022858 0.00012382 0.00043812 2.678e+05 2024-05-09 00:13:38,538 INFO [main.py:798]
{rank 0/128} MD step = 189000 step time: 00:00:00.404781 Performance: 30.262 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:13:48,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 49.885 -33384 5467.5 -38851 -38851 0.00022858 0.00022858 0.00024763 2.6796e+05 2024-05-09 00:14:28,315 INFO [main.py:798]
{rank 0/128} MD step = 189100 step time: 00:00:00.410524 Performance: 30.264 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-09 00:14:40,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 50.041 -33383 5484.5 -38868 -38868 0.00016191 0.00019049 0.00043812 2.6812e+05 2024-05-09 00:15:13,323 INFO [main.py:798]
{rank 0/128} MD step = 189200 step time: 00:00:00.415822 Performance: 30.267 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:15:25,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 50.076 -33494 5488.4 -38982 -38982 0.00024763 0.00010477 0.0003905 2.6823e+05 2024-05-09 00:15:59,207 INFO [main.py:798]
{rank 0/128} MD step = 189300 step time: 00:00:00.353369 Performance: 30.270 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:16:09,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 50.247 -33345 5507.1 -38852 -38852 0.00022858 0.00013334 0.00054289 2.6841e+05 2024-05-09 00:16:45,223 INFO [main.py:798]
{rank 0/128} MD step = 189400 step time: 00:00:00.377905 Performance: 30.273 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:16:56,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 50.052 -33375 5485.8 -38861 -38861 0.00024763 0.00015239 0.00049527 2.6856e+05 2024-05-09 00:17:29,613 INFO [main.py:798]
{rank 0/128} MD step = 189500 step time: 00:00:00.385465 Performance: 30.277 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:17:51,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 50.59 -33177 5544.8 -38722 -38722 0.00030478 3.8097e-05 0.00017144 2.6871e+05 2024-05-09 00:18:22,825 INFO [main.py:798]
{rank 0/128} MD step = 189600 step time: 00:00:00.340701 Performance: 30.278 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:18:39,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 49.794 -33470 5457.5 -38927 -38927 0.00030478 0.00017144 0.00020477 2.6883e+05 2024-05-09 00:19:14,318 INFO [main.py:798]
{rank 0/128} MD step = 189700 step time: 00:00:00.370140 Performance: 30.280 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:19:26,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 50.203 -33367 5502.3 -38869 -38869 0.00025716 5.7146e-05 0.00020001 2.6901e+05 2024-05-09 00:20:01,702 INFO [main.py:798]
{rank 0/128} MD step = 189800 step time: 00:00:00.404149 Performance: 30.282 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-09 00:20:13,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 50.102 -33282 5491.2 -38774 -38774 0.00027621 0.00015239 0.00045717 2.6916e+05 2024-05-09 00:20:45,299 INFO [main.py:798]
{rank 0/128} MD step = 189900 step time: 00:00:00.382783 Performance: 30.286 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:21:01,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 49.937 -33442 5473.2 -38916 -38916 0.00024763 0.00017144 0.00037145 2.6926e+05 2024-05-09 00:21:30,437 INFO [main.py:798]
{rank 0/128} MD step = 190000 step time: 00:00:00.296223 Performance: 30.289 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:21:42,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 49.876 -33395 5466.5 -38861 -38861 0.00017144 0.00026668 0.00043812 2.6943e+05 2024-05-09 00:22:16,473 INFO [main.py:798]
{rank 0/128} MD step = 190100 step time: 00:00:00.312056 Performance: 30.293 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:22:28,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 50.108 -33384 5491.9 -38876 -38876 0.00018096 0.00017144 0.00036669 2.6956e+05 2024-05-09 00:23:01,070 INFO [main.py:798]
{rank 0/128} MD step = 190200 step time: 00:00:00.336069 Performance: 30.296 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:23:14,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 49.81 -33424 5459.2 -38884 -38884 0.00034764 0.00011429 0.00030478 2.6972e+05 2024-05-09 00:23:51,720 INFO [main.py:798]
{rank 0/128} MD step = 190300 step time: 00:00:00.376314 Performance: 30.298 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:24:05,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 49.512 -33463 5426.5 -38889 -38889 0.00030478 0.00023811 0.00030478 2.6985e+05 2024-05-09 00:24:42,044 INFO [main.py:798]
{rank 0/128} MD step = 190400 step time: 00:00:00.344276 Performance: 30.300 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-09 00:24:54,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 50.956 -33385 5584.8 -38970 -38970 0.00026668 0.00020954 0.00026668 2.7e+05 2024-05-09 00:25:29,610 INFO [main.py:798]
{rank 0/128} MD step = 190500 step time: 00:00:00.364869 Performance: 30.302 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:25:37,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 50.358 -33385 5519.3 -38904 -38904 0.00032383 0.00020954 0.00038097 2.7012e+05 2024-05-09 00:26:11,083 INFO [main.py:798]
{rank 0/128} MD step = 190600 step time: 00:00:00.281014 Performance: 30.307 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:26:24,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 49.945 -33419 5474.1 -38893 -38893 0.00021906 0.00024287 0.00026668 2.7028e+05 2024-05-09 00:26:59,234 INFO [main.py:798]
{rank 0/128} MD step = 190700 step time: 00:00:00.334179 Performance: 30.309 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:27:11,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 49.887 -33424 5467.7 -38892 -38892 0.00020001 0.00023335 0.00032383 2.7042e+05 2024-05-09 00:27:46,066 INFO [main.py:798]
{rank 0/128} MD step = 190800 step time: 00:00:00.334584 Performance: 30.312 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:27:56,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 50.137 -33448 5495.1 -38943 -38943 0.00020954 0.00014763 0.00024763 2.7056e+05 2024-05-09 00:28:32,435 INFO [main.py:798]
{rank 0/128} MD step = 190900 step time: 00:00:00.338650 Performance: 30.315 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:28:43,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 49.764 -33441 5454.2 -38895 -38895 0.00017144 0.00024763 0.0004905 2.7071e+05 2024-05-09 00:29:19,564 INFO [main.py:798]
{rank 0/128} MD step = 191000 step time: 00:00:00.364516 Performance: 30.318 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-09 00:29:31,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 49.301 -33506 5403.5 -38909 -38909 0.00015239 6.667e-05 0.00045717 2.7088e+05 2024-05-09 00:30:05,563 INFO [main.py:798]
{rank 0/128} MD step = 191100 step time: 00:00:00.337284 Performance: 30.321 ns/day 0.792 hours/ns 1.755 steps/s 2024-05-09 00:30:17,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 50.018 -33426 5482 -38908 -38908 0.00020954 0.00022858 0.00024763 2.7102e+05 2024-05-09 00:30:53,556 INFO [main.py:798]
{rank 0/128} MD step = 191200 step time: 00:00:00.358494 Performance: 30.323 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-09 00:31:05,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 50.099 -33360 5490.9 -38851 -38851 0.00015239 0.00028573 0.00041907 2.7117e+05 2024-05-09 00:31:40,562 INFO [main.py:798]
{rank 0/128} MD step = 191300 step time: 00:00:00.362003 Performance: 30.326 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-09 00:31:48,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 50.609 -33243 5546.9 -38790 -38790 0.00027144 7.6195e-05 0.00051431 2.7133e+05 2024-05-09 00:32:28,591 INFO [main.py:798]
{rank 0/128} MD step = 191400 step time: 00:00:00.329338 Performance: 30.328 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-09 00:32:38,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 49.946 -33478 5474.1 -38952 -38952 0.00028573 0.00011667 0.00036193 2.7142e+05 2024-05-09 00:33:14,903 INFO [main.py:798]
{rank 0/128} MD step = 191500 step time: 00:00:00.370014 Performance: 30.331 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-09 00:33:25,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 50.303 -33467 5513.2 -38980 -38980 0.00028573 0.00019049 0.00028573 2.7155e+05 2024-05-09 00:34:00,681 INFO [main.py:798]
{rank 0/128} MD step = 191600 step time: 00:00:00.331216 Performance: 30.335 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-09 00:34:12,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 50.164 -33321 5498.1 -38819 -38819 7.6195e-05 0.00017144 0.00040002 2.7172e+05 2024-05-09 00:34:44,156 INFO [main.py:798]
{rank 0/128} MD step = 191700 step time: 00:00:00.307355 Performance: 30.338 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-09 00:34:57,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 50.164 -33392 5498.1 -38890 -38890 0.00019049 0.00019049 0.00034288 2.7187e+05 2024-05-09 00:35:35,822 INFO [main.py:798]
{rank 0/128} MD step = 191800 step time: 00:00:00.392478 Performance: 30.340 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-09 00:35:47,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 49.678 -33436 5444.7 -38881 -38881 0.00026668 0.00013334 0.00022858 2.7203e+05 2024-05-09 00:36:21,346 INFO [main.py:798]
{rank 0/128} MD step = 191900 step time: 00:00:00.381305 Performance: 30.343 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-09 00:36:33,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 49.465 -33439 5421.5 -38860 -38860 0.00021906 7.6195e-05 0.00028573 2.7219e+05 2024-05-09 00:37:08,556 INFO [main.py:798]
{rank 0/128} MD step = 192000 step time: 00:00:00.404644 Performance: 30.346 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-09 00:37:20,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 49.871 -33458 5465.9 -38924 -38924 0.00023811 0.00019049 0.00037145 2.7233e+05 2024-05-09 00:37:51,300 INFO [main.py:798]
{rank 0/128} MD step = 192100 step time: 00:00:00.388060 Performance: 30.350 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-09 00:38:03,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 49.7 -33516 5447.2 -38964 -38964 0.00028573 0.00019049 0.00047622 2.7248e+05 2024-05-09 00:38:37,424 INFO [main.py:798]
{rank 0/128} MD step = 192200 step time: 00:00:00.338987 Performance: 30.353 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-09 00:38:49,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 50.097 -33375 5490.7 -38865 -38865 0.00024763 0.00025716 0.00037145 2.7262e+05 2024-05-09 00:39:20,837 INFO [main.py:798]
{rank 0/128} MD step = 192300 step time: 00:00:00.363097 Performance: 30.356 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-09 00:39:36,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 49.711 -33323 5448.4 -38771 -38771 0.00021906 5.7146e-05 0.00051431 2.728e+05 2024-05-09 00:40:13,369 INFO [main.py:798]
{rank 0/128} MD step = 192400 step time: 00:00:00.338457 Performance: 30.358 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-09 00:40:25,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 49.863 -33415 5465.1 -38880 -38880 0.00019049 0.00024763 0.00027621 2.7292e+05 2024-05-09 00:41:00,270 INFO [main.py:798]
{rank 0/128} MD step = 192500 step time: 00:00:00.398710 Performance: 30.360 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-09 00:41:12,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 49.355 -33504 5409.4 -38913 -38913 0.00013334 0.00029525 0.00034288 2.7306e+05 2024-05-09 00:41:44,000 INFO [main.py:798]
{rank 0/128} MD step = 192600 step time: 00:00:00.348314 Performance: 30.364 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-09 00:41:59,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 49.86 -33475 5464.7 -38939 -38939 0.00011429 0.00019049 0.00041907 2.732e+05 2024-05-09 00:42:31,395 INFO [main.py:798]
{rank 0/128} MD step = 192700 step time: 00:00:00.295601 Performance: 30.367 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-09 00:42:43,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 50.191 -33377 5501 -38878 -38878 0.0002262 0.00013334 0.00036193 2.7336e+05 2024-05-09 00:43:14,861 INFO [main.py:798]
{rank 0/128} MD step = 192800 step time: 00:00:00.292532 Performance: 30.370 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:43:25,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 49.376 -33583 5411.7 -38994 -38994 0.00026668 0.00023097 0.00049527 2.7352e+05 2024-05-09 00:44:01,388 INFO [main.py:798]
{rank 0/128} MD step = 192900 step time: 00:00:00.328388 Performance: 30.373 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:44:11,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 49.174 -33580 5389.5 -38970 -38970 0.00030478 0.00019049 0.00032383 2.7365e+05 2024-05-09 00:44:50,915 INFO [main.py:798]
{rank 0/128} MD step = 193000 step time: 00:00:00.367202 Performance: 30.375 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:45:03,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 49.963 -33536 5476 -39012 -39012 0.00014287 0.00016191 0.00020954 2.7381e+05 2024-05-09 00:45:36,850 INFO [main.py:798]
{rank 0/128} MD step = 193100 step time: 00:00:00.380545 Performance: 30.378 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:45:51,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 50.05 -33444 5485.6 -38930 -38930 0.00019049 0.00026668 0.00031907 2.7399e+05 2024-05-09 00:46:26,957 INFO [main.py:798]
{rank 0/128} MD step = 193200 step time: 00:00:00.456569 Performance: 30.380 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:46:38,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 50.961 -33353 5585.4 -38939 -38939 0.00013334 0.00019525 0.00048574 2.7414e+05 2024-05-09 00:47:11,133 INFO [main.py:798]
{rank 0/128} MD step = 193300 step time: 00:00:00.323136 Performance: 30.384 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:47:24,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 50.128 -33414 5494.1 -38908 -38908 0.00019049 0.00015239 0.00021906 2.7429e+05 2024-05-09 00:47:59,495 INFO [main.py:798]
{rank 0/128} MD step = 193400 step time: 00:00:00.338506 Performance: 30.386 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-09 00:48:10,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 50.194 -33442 5501.3 -38943 -38943 0.0002643 0.00010477 0.00030954 2.7444e+05 2024-05-09 00:48:45,175 INFO [main.py:798]
{rank 0/128} MD step = 193500 step time: 00:00:00.336521 Performance: 30.389 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-09 00:48:57,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 51.344 -33327 5627.4 -38954 -38954 0.0003143 0.00041907 0.00033811 2.7458e+05 2024-05-09 00:49:27,431 INFO [main.py:798]
{rank 0/128} MD step = 193600 step time: 00:00:00.425266 Performance: 30.393 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-09 00:49:48,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 50.518 -33447 5536.8 -38984 -38984 0.00017144 0.00028573 0.00018096 2.7472e+05 2024-05-09 00:50:20,260 INFO [main.py:798]
{rank 0/128} MD step = 193700 step time: 00:00:00.404263 Performance: 30.394 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-09 00:50:32,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 50.081 -33477 5489 -38966 -38966 0.00022858 0.00026668 0.00048574 2.749e+05 2024-05-09 00:51:06,067 INFO [main.py:798]
{rank 0/128} MD step = 193800 step time: 00:00:00.335761 Performance: 30.397 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-09 00:51:17,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 49.391 -33590 5413.3 -39004 -39004 0.00022858 0.00020954 0.00044288 2.7504e+05 2024-05-09 00:51:49,708 INFO [main.py:798]
{rank 0/128} MD step = 193900 step time: 00:00:00.307014 Performance: 30.401 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-09 00:52:04,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 49.813 -33494 5459.6 -38954 -38954 0.00019049 0.00024763 0.00038097 2.7521e+05 2024-05-09 00:52:37,148 INFO [main.py:798]
{rank 0/128} MD step = 194000 step time: 00:00:00.309019 Performance: 30.404 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-09 00:52:50,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 49.279 -33502 5401 -38903 -38903 0.00024763 0.00017144 0.00030478 2.7535e+05 2024-05-09 00:53:27,530 INFO [main.py:798]
{rank 0/128} MD step = 194100 step time: 00:00:00.283627 Performance: 30.405 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:53:39,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 49.728 -33394 5450.3 -38845 -38845 5.7146e-05 0.00019049 0.00041907 2.7552e+05 2024-05-09 00:54:12,491 INFO [main.py:798]
{rank 0/128} MD step = 194200 step time: 00:00:00.325956 Performance: 30.409 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:54:26,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 49.629 -33491 5439.4 -38931 -38931 0.00015239 0.00022858 0.00029525 2.7564e+05 2024-05-09 00:55:02,061 INFO [main.py:798]
{rank 0/128} MD step = 194300 step time: 00:00:00.342812 Performance: 30.411 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:55:15,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 50.383 -33315 5522.1 -38838 -38838 0.00024763 0.00020954 0.00039526 2.7582e+05 2024-05-09 00:55:50,159 INFO [main.py:798]
{rank 0/128} MD step = 194400 step time: 00:00:00.396087 Performance: 30.413 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:56:00,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 50.287 -33337 5511.5 -38849 -38849 0.00023811 0.00020954 0.00043812 2.7594e+05 2024-05-09 00:56:37,264 INFO [main.py:798]
{rank 0/128} MD step = 194500 step time: 00:00:00.422914 Performance: 30.416 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:56:49,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 50.085 -33233 5489.4 -38723 -38723 0.00028573 0.00022858 0.00030478 2.7611e+05 2024-05-09 00:57:21,913 INFO [main.py:798]
{rank 0/128} MD step = 194600 step time: 00:00:00.365241 Performance: 30.419 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:57:33,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 48.935 -33413 5363.3 -38777 -38777 0.00026668 0.00017144 0.0003143 2.7623e+05 2024-05-09 00:58:05,191 INFO [main.py:798]
{rank 0/128} MD step = 194700 step time: 00:00:00.357188 Performance: 30.423 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:58:16,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 49.275 -33402 5400.6 -38803 -38803 0.00026668 0.00026668 0.00047622 2.764e+05 2024-05-09 00:58:53,006 INFO [main.py:798]
{rank 0/128} MD step = 194800 step time: 00:00:00.377384 Performance: 30.425 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:59:04,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 50.239 -33276 5506.2 -38783 -38783 7.6195e-05 0.00020954 0.0004286 2.7656e+05 2024-05-09 00:59:38,488 INFO [main.py:798]
{rank 0/128} MD step = 194900 step time: 00:00:00.352889 Performance: 30.428 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:59:51,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 50.027 -33378 5483 -38861 -38861 0.00026668 0.00030478 0.00022858 2.767e+05 2024-05-09 01:00:23,349 INFO [main.py:798]
{rank 0/128} MD step = 195000 step time: 00:00:00.340921 Performance: 30.432 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 01:00:34,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 50.028 -33392 5483.2 -38876 -38876 0.00019525 5.7146e-05 0.00041907 2.7684e+05 2024-05-09 01:01:06,571 INFO [main.py:798]
{rank 0/128} MD step = 195100 step time: 00:00:00.350441 Performance: 30.435 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 01:01:21,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 49.09 -33394 5380.3 -38775 -38775 0.00016191 0.00020954 0.00034288 2.7701e+05 2024-05-09 01:01:55,620 INFO [main.py:798]
{rank 0/128} MD step = 195200 step time: 00:00:00.366739 Performance: 30.437 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 01:02:10,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 49.609 -33386 5437.2 -38823 -38823 0.0001762 0.00022858 0.00022858 2.7716e+05 2024-05-09 01:02:46,550 INFO [main.py:798]
{rank 0/128} MD step = 195300 step time: 00:00:00.404993 Performance: 30.439 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:02:57,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 50.026 -33365 5482.9 -38848 -38848 0.00011429 0.00013334 0.00038097 2.7732e+05 2024-05-09 01:03:33,677 INFO [main.py:798]
{rank 0/128} MD step = 195400 step time: 00:00:00.411330 Performance: 30.442 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:03:44,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 49.546 -33494 5430.3 -38924 -38924 0.00033335 0.00019049 0.00020001 2.7744e+05 2024-05-09 01:04:17,977 INFO [main.py:798]
{rank 0/128} MD step = 195500 step time: 00:00:00.437004 Performance: 30.445 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:04:31,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 50.036 -33275 5484 -38759 -38759 0.00020954 0.00023811 0.00040002 2.7759e+05 2024-05-09 01:05:04,098 INFO [main.py:798]
{rank 0/128} MD step = 195600 step time: 00:00:00.364628 Performance: 30.448 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:05:15,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 49.579 -33367 5434 -38801 -38801 0.00017144 0.00023335 0.00032383 2.7772e+05 2024-05-09 01:05:49,122 INFO [main.py:798]
{rank 0/128} MD step = 195700 step time: 00:00:00.336765 Performance: 30.451 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:05:59,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 49.702 -33445 5447.4 -38892 -38892 0.00028573 0.00011429 0.00040955 2.7786e+05 2024-05-09 01:06:35,123 INFO [main.py:798]
{rank 0/128} MD step = 195800 step time: 00:00:00.332255 Performance: 30.454 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 01:06:52,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 49.852 -33223 5463.8 -38686 -38686 0.00025716 0.00020954 0.00037145 2.7805e+05 2024-05-09 01:07:23,877 INFO [main.py:798]
{rank 0/128} MD step = 195900 step time: 00:00:00.304250 Performance: 30.456 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:07:43,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 50.202 -33305 5502.2 -38807 -38807 0.00020001 0.00011429 0.00034288 2.7816e+05 2024-05-09 01:08:14,075 INFO [main.py:798]
{rank 0/128} MD step = 196000 step time: 00:00:00.363364 Performance: 30.458 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:08:27,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 50.975 -33190 5586.9 -38777 -38777 0.00030478 0.00026668 0.00049527 2.783e+05 2024-05-09 01:09:02,898 INFO [main.py:798]
{rank 0/128} MD step = 196100 step time: 00:00:00.306156 Performance: 30.460 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:09:16,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 49.562 -33446 5432.1 -38878 -38878 0.00021906 0.00017144 0.00044764 2.7844e+05 2024-05-09 01:09:50,521 INFO [main.py:798]
{rank 0/128} MD step = 196200 step time: 00:00:00.391605 Performance: 30.463 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:10:02,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 49.745 -33455 5452.1 -38907 -38907 0.00018096 0.00026668 0.00023811 2.7859e+05 2024-05-09 01:10:40,151 INFO [main.py:798]
{rank 0/128} MD step = 196300 step time: 00:00:00.274310 Performance: 30.465 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:10:54,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 49.76 -33319 5453.8 -38773 -38773 0.00025716 7.6195e-05 0.00040002 2.7877e+05 2024-05-09 01:11:29,224 INFO [main.py:798]
{rank 0/128} MD step = 196400 step time: 00:00:00.319443 Performance: 30.467 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:11:52,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 50.01 -33487 5481.1 -38968 -38968 0.00022858 0.00025716 0.00053336 2.7887e+05 2024-05-09 01:12:27,874 INFO [main.py:798]
{rank 0/128} MD step = 196500 step time: 00:00:00.379689 Performance: 30.466 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:12:39,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 49.511 -33401 5426.4 -38827 -38827 0.00030954 0.00036193 0.00040002 2.7905e+05 2024-05-09 01:13:12,145 INFO [main.py:798]
{rank 0/128} MD step = 196600 step time: 00:00:00.374360 Performance: 30.470 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:13:38,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 50.298 -33455 5512.7 -38968 -38968 0.00022858 0.00015239 0.00032383 2.7918e+05 2024-05-09 01:14:11,846 INFO [main.py:798]
{rank 0/128} MD step = 196700 step time: 00:00:00.397548 Performance: 30.469 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:14:19,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 50.326 -33370 5515.8 -38886 -38886 0.00022858 0.00024763 0.00032859 2.7936e+05 2024-05-09 01:14:56,304 INFO [main.py:798]
{rank 0/128} MD step = 196800 step time: 00:00:00.345775 Performance: 30.472 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 01:15:07,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 49.494 -33392 5424.6 -38816 -38816 0.00021906 0.00011905 0.00040002 2.7954e+05 2024-05-09 01:15:38,719 INFO [main.py:798]
{rank 0/128} MD step = 196900 step time: 00:00:00.334047 Performance: 30.476 ns/day 0.788 hours/ns 1.764 steps/s 2024-05-09 01:15:52,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 50.882 -33405 5576.7 -38982 -38982 0.00019049 0.00022858 0.00028573 2.7965e+05 2024-05-09 01:16:22,821 INFO [main.py:798]
{rank 0/128} MD step = 197000 step time: 00:00:00.326045 Performance: 30.480 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 01:16:36,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 50.202 -33364 5502.2 -38867 -38867 0.00025716 0.00029525 0.0003524 2.7982e+05 2024-05-09 01:17:12,623 INFO [main.py:798]
{rank 0/128} MD step = 197100 step time: 00:00:00.333925 Performance: 30.481 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 01:17:30,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 49.683 -33613 5445.4 -39059 -39059 0.0002524 0.00030478 0.00034288 2.7993e+05 2024-05-09 01:18:02,289 INFO [main.py:798]
{rank 0/128} MD step = 197200 step time: 00:00:00.363111 Performance: 30.483 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 01:18:14,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 49.632 -33373 5439.8 -38813 -38813 0.00030478 0.00028573 0.00049527 2.8011e+05 2024-05-09 01:18:48,240 INFO [main.py:798]
{rank 0/128} MD step = 197300 step time: 00:00:00.337430 Performance: 30.486 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 01:19:00,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 49.989 -33487 5478.9 -38966 -38966 0.00034288 6.667e-05 0.00038097 2.8025e+05 2024-05-09 01:19:34,516 INFO [main.py:798]
{rank 0/128} MD step = 197400 step time: 00:00:00.359188 Performance: 30.489 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 01:19:46,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 50.563 -33273 5541.7 -38815 -38815 0.00026668 0.00029525 0.00037145 2.8043e+05 2024-05-09 01:20:24,575 INFO [main.py:798]
{rank 0/128} MD step = 197500 step time: 00:00:00.330490 Performance: 30.491 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:20:42,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 49.764 -33387 5454.2 -38841 -38841 9.5243e-05 0.00017144 0.00041907 2.8059e+05 2024-05-09 01:21:18,135 INFO [main.py:798]
{rank 0/128} MD step = 197600 step time: 00:00:00.286735 Performance: 30.492 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:21:34,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 50.313 -33386 5514.4 -38900 -38900 0.00026192 9.5243e-05 0.00038097 2.8072e+05 2024-05-09 01:22:11,062 INFO [main.py:798]
{rank 0/128} MD step = 197700 step time: 00:00:00.332304 Performance: 30.493 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:22:24,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 49.884 -33549 5467.3 -39017 -39017 0.00019049 0.00024763 0.00022858 2.8085e+05 2024-05-09 01:23:01,076 INFO [main.py:798]
{rank 0/128} MD step = 197800 step time: 00:00:00.377944 Performance: 30.495 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:23:15,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 50.469 -33269 5531.5 -38800 -38800 0.00025716 0.00013334 0.00013334 2.8106e+05 2024-05-09 01:23:54,442 INFO [main.py:798]
{rank 0/128} MD step = 197900 step time: 00:00:00.366597 Performance: 30.496 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:24:10,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 50.64 -33344 5550.2 -38894 -38894 0.00027621 0.00021906 0.00047146 2.8118e+05 2024-05-09 01:24:43,567 INFO [main.py:798]
{rank 0/128} MD step = 198000 step time: 00:00:00.399132 Performance: 30.498 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:24:57,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 50.18 -33460 5499.8 -38959 -38959 0.0002524 0.00015239 0.00028573 2.8131e+05 2024-05-09 01:25:32,235 INFO [main.py:798]
{rank 0/128} MD step = 198100 step time: 00:00:00.357523 Performance: 30.500 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:25:46,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 50.293 -33284 5512.2 -38796 -38796 0.00025716 0.00010477 0.00046669 2.8149e+05 2024-05-09 01:26:20,932 INFO [main.py:798]
{rank 0/128} MD step = 198200 step time: 00:00:00.335239 Performance: 30.502 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:26:35,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 50.564 -33375 5541.9 -38917 -38917 0.00026668 0.00019049 0.00024763 2.8166e+05 2024-05-09 01:27:11,966 INFO [main.py:798]
{rank 0/128} MD step = 198300 step time: 00:00:00.395966 Performance: 30.503 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:27:21,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 49.667 -33754 5443.5 -39197 -39197 0.00024763 0.00023811 0.00039526 2.818e+05 2024-05-09 01:27:58,161 INFO [main.py:798]
{rank 0/128} MD step = 198400 step time: 00:00:00.325827 Performance: 30.506 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 01:28:11,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 50.089 -33777 5489.8 -39267 -39267 0.00021906 0.00019049 0.00046669 2.8195e+05 2024-05-09 01:28:44,499 INFO [main.py:798]
{rank 0/128} MD step = 198500 step time: 00:00:00.359965 Performance: 30.509 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 01:28:59,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 50.003 -33741 5480.3 -39221 -39221 0.00019049 0.00014287 0.0003905 2.821e+05 2024-05-09 01:29:33,881 INFO [main.py:798]
{rank 0/128} MD step = 198600 step time: 00:00:00.404294 Performance: 30.511 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 01:29:56,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 49.605 -33738 5436.7 -39175 -39175 0.00032383 0.00028573 0.00022858 2.8226e+05 2024-05-09 01:30:30,283 INFO [main.py:798]
{rank 0/128} MD step = 198700 step time: 00:00:00.358114 Performance: 30.511 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 01:30:46,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 49.359 -33864 5409.8 -39274 -39274 0.00023811 0.00029525 0.0004286 2.8239e+05 2024-05-09 01:31:20,925 INFO [main.py:798]
{rank 0/128} MD step = 198800 step time: 00:00:00.337963 Performance: 30.513 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 01:31:32,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 49.575 -33775 5433.5 -39209 -39209 0.00011429 0.00024763 0.00032383 2.8255e+05 2024-05-09 01:32:05,791 INFO [main.py:798]
{rank 0/128} MD step = 198900 step time: 00:00:00.320781 Performance: 30.516 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:32:18,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 50.361 -33665 5519.6 -39185 -39185 0.00024763 0.00024763 0.00043812 2.827e+05 2024-05-09 01:32:50,190 INFO [main.py:798]
{rank 0/128} MD step = 199000 step time: 00:00:00.332500 Performance: 30.519 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:33:10,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 50.923 -33645 5581.2 -39227 -39227 0.00024763 0.00020001 0.00034764 2.8286e+05 2024-05-09 01:33:49,846 INFO [main.py:798]
{rank 0/128} MD step = 199100 step time: 00:00:00.357458 Performance: 30.518 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:33:59,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 49.197 -33839 5392 -39231 -39231 0.00024763 0.00020954 0.00034288 2.8302e+05 2024-05-09 01:34:37,867 INFO [main.py:798]
{rank 0/128} MD step = 199200 step time: 00:00:00.382426 Performance: 30.521 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:34:51,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 50.34 -33807 5517.3 -39324 -39324 0.00017144 0.00011429 0.00038097 2.8319e+05 2024-05-09 01:35:29,477 INFO [main.py:798]
{rank 0/128} MD step = 199300 step time: 00:00:00.364102 Performance: 30.522 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:35:42,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 51.421 -33633 5635.8 -39269 -39269 7.6195e-05 0.00019049 0.00020954 2.833e+05 2024-05-09 01:36:20,718 INFO [main.py:798]
{rank 0/128} MD step = 199400 step time: 00:00:00.331762 Performance: 30.524 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 01:36:33,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 49.475 -33755 5422.5 -39178 -39178 0.00024763 0.00017144 0.00040002 2.8346e+05 2024-05-09 01:37:08,788 INFO [main.py:798]
{rank 0/128} MD step = 199500 step time: 00:00:00.291791 Performance: 30.526 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:37:19,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 50.445 -33595 5528.8 -39123 -39123 0.00026668 3.8097e-05 0.00039526 2.8363e+05 2024-05-09 01:38:02,682 INFO [main.py:798]
{rank 0/128} MD step = 199600 step time: 00:00:00.326578 Performance: 30.527 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:38:14,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 50.539 -33651 5539.1 -39190 -39190 0.00026668 0.00013334 0.00019049 2.8377e+05 2024-05-09 01:38:51,367 INFO [main.py:798]
{rank 0/128} MD step = 199700 step time: 00:00:00.294200 Performance: 30.529 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:39:14,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 49.585 -33882 5434.6 -39317 -39317 0.00024287 0.00015239 0.00020954 2.8392e+05 2024-05-09 01:39:54,329 INFO [main.py:798]
{rank 0/128} MD step = 199800 step time: 00:00:00.290342 Performance: 30.527 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:40:07,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 49.807 -33845 5459 -39304 -39304 0.00022858 0.00036193 0.00029525 2.8407e+05 2024-05-09 01:40:43,846 INFO [main.py:798]
{rank 0/128} MD step = 199900 step time: 00:00:00.296699 Performance: 30.529 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:40:55,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 49.739 -33791 5451.5 -39242 -39242 0.00022858 0.00032383 0.00036193 2.8426e+05 2024-05-09 01:41:29,373 INFO [main.py:798]
{rank 0/128} MD step = 200000 step time: 00:00:00.262142 Performance: 30.532 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:41:40,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 49.924 -33755 5471.7 -39227 -39227 0.00022858 0.00022858 0.00041907 2.844e+05 2024-05-09 01:42:16,206 INFO [main.py:798]
{rank 0/128} MD step = 200100 step time: 00:00:00.356394 Performance: 30.535 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:42:27,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 50.021 -33723 5482.4 -39205 -39205 0.00021906 0.00017144 0.00049527 2.8458e+05 2024-05-09 01:43:02,158 INFO [main.py:798]
{rank 0/128} MD step = 200200 step time: 00:00:00.340449 Performance: 30.537 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:43:14,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 50.421 -33645 5526.2 -39171 -39171 0.0001762 0.00020715 0.00043812 2.8472e+05 2024-05-09 01:43:51,597 INFO [main.py:798]
{rank 0/128} MD step = 200300 step time: 00:00:00.352894 Performance: 30.539 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:44:11,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 50.635 -33864 5549.7 -39414 -39414 0.00016668 0.00019287 0.00020954 2.8484e+05 2024-05-09 01:44:45,582 INFO [main.py:798]
{rank 0/128} MD step = 200400 step time: 00:00:00.367315 Performance: 30.540 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 01:45:00,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 49.474 -33743 5422.4 -39165 -39165 0.00021906 0.00010477 0.00036193 2.8502e+05 2024-05-09 01:45:30,595 INFO [main.py:798]
{rank 0/128} MD step = 200500 step time: 00:00:00.307832 Performance: 30.543 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 01:45:44,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 49.998 -33693 5479.9 -39173 -39173 0.0003143 0.00012858 0.00029525 2.8518e+05 2024-05-09 01:46:21,759 INFO [main.py:798]
{rank 0/128} MD step = 200600 step time: 00:00:00.342033 Performance: 30.545 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 01:46:33,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 50.633 -33729 5549.4 -39279 -39279 0.00022858 0.00025716 0.00034288 2.8531e+05 2024-05-09 01:47:07,704 INFO [main.py:798]
{rank 0/128} MD step = 200700 step time: 00:00:00.292163 Performance: 30.547 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 01:47:19,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 50.341 -33712 5517.5 -39230 -39230 0.00013334 9.5243e-05 0.0003524 2.8546e+05 2024-05-09 01:47:55,982 INFO [main.py:798]
{rank 0/128} MD step = 200800 step time: 00:00:00.314700 Performance: 30.550 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 01:48:08,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 50.46 -33676 5530.5 -39207 -39207 0.00020477 9.5243e-05 0.00036193 2.8562e+05 2024-05-09 01:48:45,636 INFO [main.py:798]
{rank 0/128} MD step = 200900 step time: 00:00:00.371162 Performance: 30.552 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 01:48:57,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 49.975 -33747 5477.4 -39224 -39224 0.0003143 0.00016668 0.00030478 2.8581e+05 2024-05-09 01:49:32,957 INFO [main.py:798]
{rank 0/128} MD step = 201000 step time: 00:00:00.442460 Performance: 30.554 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-09 01:49:45,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 49.928 -33669 5472.1 -39141 -39141 0.00017144 0.00023811 0.00032383 2.8597e+05 2024-05-09 01:50:17,364 INFO [main.py:798]
{rank 0/128} MD step = 201100 step time: 00:00:00.308624 Performance: 30.557 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-09 01:50:29,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 50.149 -33807 5496.4 -39304 -39304 0.00027621 0.00023811 0.00026668 2.8608e+05 2024-05-09 01:51:04,926 INFO [main.py:798]
{rank 0/128} MD step = 201200 step time: 00:00:00.351068 Performance: 30.560 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:51:16,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 49.311 -34033 5404.5 -39438 -39438 0.00020954 0.00028573 0.00036193 2.8621e+05 2024-05-09 01:51:51,959 INFO [main.py:798]
{rank 0/128} MD step = 201300 step time: 00:00:00.301770 Performance: 30.562 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:52:06,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 50.314 -33831 5514.5 -39346 -39346 0.00023335 0.00015001 0.00041907 2.8638e+05 2024-05-09 01:52:44,374 INFO [main.py:798]
{rank 0/128} MD step = 201400 step time: 00:00:00.310373 Performance: 30.563 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:52:56,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 49.762 -33826 5453.9 -39280 -39280 0.00024287 0.00023573 0.00036669 2.8655e+05 2024-05-09 01:53:29,747 INFO [main.py:798]
{rank 0/128} MD step = 201500 step time: 00:00:00.317272 Performance: 30.566 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:53:42,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 50.544 -33735 5539.7 -39274 -39274 0.00023811 0.00011429 0.00032383 2.867e+05 2024-05-09 01:54:16,211 INFO [main.py:798]
{rank 0/128} MD step = 201600 step time: 00:00:00.304205 Performance: 30.569 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:54:28,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 49.45 -33866 5419.8 -39286 -39286 0.00020954 0.00011429 0.00045717 2.8686e+05 2024-05-09 01:55:05,593 INFO [main.py:798]
{rank 0/128} MD step = 201700 step time: 00:00:00.349054 Performance: 30.571 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:55:18,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 50.176 -33821 5499.3 -39320 -39320 0.00026668 5.7146e-05 0.00036193 2.8701e+05 2024-05-09 01:55:56,844 INFO [main.py:798]
{rank 0/128} MD step = 201800 step time: 00:00:00.321599 Performance: 30.572 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:56:05,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 50.095 -33798 5490.5 -39288 -39288 0.00012382 0.00028573 0.00030954 2.8717e+05 2024-05-09 01:56:43,756 INFO [main.py:798]
{rank 0/128} MD step = 201900 step time: 00:00:00.365847 Performance: 30.575 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:57:10,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 49.808 -33923 5459.1 -39382 -39382 0.00028573 0.00011429 0.00028097 2.8731e+05 2024-05-09 01:57:42,805 INFO [main.py:798]
{rank 0/128} MD step = 202000 step time: 00:00:00.302021 Performance: 30.574 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 01:57:52,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 49.301 -33865 5403.4 -39269 -39269 0.00017144 0.00022858 0.0003143 2.8748e+05 2024-05-09 01:58:29,306 INFO [main.py:798]
{rank 0/128} MD step = 202100 step time: 00:00:00.313281 Performance: 30.577 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 01:58:41,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 50.554 -33748 5540.8 -39289 -39289 0.00026668 0.00019049 0.00041431 2.8762e+05 2024-05-09 01:59:22,343 INFO [main.py:798]
{rank 0/128} MD step = 202200 step time: 00:00:00.388424 Performance: 30.578 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 01:59:40,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 50.125 -33867 5493.7 -39361 -39361 0.00019049 0.00021906 0.00043812 2.878e+05 2024-05-09 02:00:15,568 INFO [main.py:798]
{rank 0/128} MD step = 202300 step time: 00:00:00.377325 Performance: 30.579 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:00:33,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 50.528 -33757 5538 -39295 -39295 0.00038097 0.00014287 0.00025716 2.8795e+05 2024-05-09 02:01:09,115 INFO [main.py:798]
{rank 0/128} MD step = 202400 step time: 00:00:00.293922 Performance: 30.580 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:01:19,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 50.588 -33788 5544.5 -39333 -39333 0.00024763 0.00013334 0.0003143 2.8809e+05 2024-05-09 02:01:58,047 INFO [main.py:798]
{rank 0/128} MD step = 202500 step time: 00:00:00.355991 Performance: 30.582 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:02:10,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 50.652 -33751 5551.5 -39303 -39303 0.00022858 0.00010953 0.00028573 2.8826e+05 2024-05-09 02:02:40,669 INFO [main.py:798]
{rank 0/128} MD step = 202600 step time: 00:00:00.289105 Performance: 30.585 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:02:54,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 49.648 -33953 5441.5 -39394 -39394 0.00015239 0.00011905 0.00047622 2.8838e+05 2024-05-09 02:03:32,572 INFO [main.py:798]
{rank 0/128} MD step = 202700 step time: 00:00:00.328544 Performance: 30.587 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:03:45,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 50.38 -33882 5521.8 -39404 -39404 0.00013334 0.00018096 0.00038097 2.8855e+05 2024-05-09 02:04:20,297 INFO [main.py:798]
{rank 0/128} MD step = 202800 step time: 00:00:00.346482 Performance: 30.589 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:04:31,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 49.825 -33842 5460.9 -39303 -39303 0.00017144 2.8573e-05 0.00034288 2.8871e+05 2024-05-09 02:05:10,085 INFO [main.py:798]
{rank 0/128} MD step = 202900 step time: 00:00:00.353038 Performance: 30.591 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:05:22,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 50.394 -33807 5523.2 -39331 -39331 0.00023811 3.8097e-05 0.00043812 2.8889e+05 2024-05-09 02:05:59,552 INFO [main.py:798]
{rank 0/128} MD step = 203000 step time: 00:00:00.327501 Performance: 30.593 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 02:06:12,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 51.316 -33668 5624.3 -39292 -39292 0.00021906 0.00024287 0.00034288 2.8904e+05 2024-05-09 02:06:45,874 INFO [main.py:798]
{rank 0/128} MD step = 203100 step time: 00:00:00.367506 Performance: 30.595 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:06:57,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 50.794 -33673 5567 -39240 -39240 0.00024763 0.00013334 0.00037145 2.892e+05 2024-05-09 02:07:30,777 INFO [main.py:798]
{rank 0/128} MD step = 203200 step time: 00:00:00.375420 Performance: 30.598 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:07:53,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 50.529 -33802 5538 -39340 -39340 0.00019049 0.00015239 0.00036193 2.8935e+05 2024-05-09 02:08:28,341 INFO [main.py:798]
{rank 0/128} MD step = 203300 step time: 00:00:00.349553 Performance: 30.598 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:08:40,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 50.513 -33838 5536.3 -39375 -39375 0.00020954 0.00012144 0.00041907 2.8952e+05 2024-05-09 02:09:18,467 INFO [main.py:798]
{rank 0/128} MD step = 203400 step time: 00:00:00.358940 Performance: 30.600 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:09:31,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 49.585 -33883 5434.6 -39317 -39317 0.00013334 0.00021906 0.00022382 2.8968e+05 2024-05-09 02:10:03,151 INFO [main.py:798]
{rank 0/128} MD step = 203500 step time: 00:00:00.362831 Performance: 30.603 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:10:13,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 49.672 -33879 5444.1 -39323 -39323 0.0003905 0.00019049 0.00030478 2.8984e+05 2024-05-09 02:10:48,989 INFO [main.py:798]
{rank 0/128} MD step = 203600 step time: 00:00:00.346490 Performance: 30.606 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:10:59,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 49.293 -33789 5402.6 -39191 -39191 0.00026668 0.00022858 0.00031907 2.9003e+05 2024-05-09 02:11:37,825 INFO [main.py:798]
{rank 0/128} MD step = 203700 step time: 00:00:00.407626 Performance: 30.608 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:11:48,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 49.643 -33910 5440.9 -39351 -39351 0.00029525 0.00017144 0.00037145 2.9016e+05 2024-05-09 02:12:22,125 INFO [main.py:798]
{rank 0/128} MD step = 203800 step time: 00:00:00.338818 Performance: 30.611 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 02:12:34,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 50.385 -33827 5522.3 -39349 -39349 0.00019049 0.00013334 0.00032383 2.903e+05 2024-05-09 02:13:06,249 INFO [main.py:798]
{rank 0/128} MD step = 203900 step time: 00:00:00.293723 Performance: 30.614 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:13:17,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 49.802 -34007 5458.4 -39466 -39466 0.00036193 0.00011429 0.00036193 2.9043e+05 2024-05-09 02:13:51,895 INFO [main.py:798]
{rank 0/128} MD step = 204000 step time: 00:00:00.304340 Performance: 30.617 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:14:05,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 50.127 -33731 5494 -39225 -39225 0.00017144 0.00014287 0.00038097 2.9063e+05 2024-05-09 02:14:38,219 INFO [main.py:798]
{rank 0/128} MD step = 204100 step time: 00:00:00.282768 Performance: 30.620 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:14:51,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 49.663 -33793 5443.1 -39236 -39236 0.00019049 0.00013334 0.00033335 2.9078e+05 2024-05-09 02:15:25,355 INFO [main.py:798]
{rank 0/128} MD step = 204200 step time: 00:00:00.287116 Performance: 30.622 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:15:40,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 49.937 -33963 5473.2 -39436 -39436 0.00030478 0.00011429 0.0003905 2.9091e+05 2024-05-09 02:16:12,775 INFO [main.py:798]
{rank 0/128} MD step = 204300 step time: 00:00:00.279541 Performance: 30.625 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:16:28,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 49.996 -33871 5479.6 -39350 -39350 0.00028573 0.00020954 0.00038097 2.9106e+05 2024-05-09 02:17:02,672 INFO [main.py:798]
{rank 0/128} MD step = 204400 step time: 00:00:00.323323 Performance: 30.626 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 02:17:14,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 50.137 -33826 5495 -39321 -39321 0.00025716 0.00014287 0.00040002 2.9123e+05 2024-05-09 02:17:48,606 INFO [main.py:798]
{rank 0/128} MD step = 204500 step time: 00:00:00.289324 Performance: 30.629 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 02:18:00,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 49.47 -33979 5422 -39401 -39401 0.00025716 0.00026668 0.00041907 2.9139e+05 2024-05-09 02:18:36,478 INFO [main.py:798]
{rank 0/128} MD step = 204600 step time: 00:00:00.320252 Performance: 30.631 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 02:18:52,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 50.417 -33731 5525.8 -39256 -39256 0.00028573 7.6195e-05 0.00028573 2.9155e+05 2024-05-09 02:19:28,275 INFO [main.py:798]
{rank 0/128} MD step = 204700 step time: 00:00:00.303434 Performance: 30.633 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:19:41,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 49.939 -33910 5473.3 -39383 -39383 0.00025716 0.00012382 0.00037145 2.9168e+05 2024-05-09 02:20:16,685 INFO [main.py:798]
{rank 0/128} MD step = 204800 step time: 00:00:00.283576 Performance: 30.635 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:20:29,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 49.95 -33670 5474.6 -39145 -39145 0.00017144 0.00019049 0.00033811 2.9188e+05 2024-05-09 02:21:10,088 INFO [main.py:798]
{rank 0/128} MD step = 204900 step time: 00:00:00.321173 Performance: 30.636 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:21:22,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 48.878 -33981 5357 -39338 -39338 0.00024763 0.00011429 0.00019049 2.9201e+05 2024-05-09 02:21:58,378 INFO [main.py:798]
{rank 0/128} MD step = 205000 step time: 00:00:00.313404 Performance: 30.638 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:22:17,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 50.008 -34002 5481 -39483 -39483 0.00021906 0.00015239 0.00043812 2.9214e+05 2024-05-09 02:22:51,980 INFO [main.py:798]
{rank 0/128} MD step = 205100 step time: 00:00:00.304409 Performance: 30.638 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:23:14,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 50.445 -33765 5528.8 -39293 -39293 0.00026668 0.00022858 0.00024287 2.9232e+05 2024-05-09 02:23:47,826 INFO [main.py:798]
{rank 0/128} MD step = 205200 step time: 00:00:00.317612 Performance: 30.639 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:24:00,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 49.904 -33846 5469.5 -39316 -39316 0.00030478 8.5719e-05 0.00038097 2.9247e+05 2024-05-09 02:24:33,890 INFO [main.py:798]
{rank 0/128} MD step = 205300 step time: 00:00:00.378255 Performance: 30.641 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:24:46,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 50.157 -33817 5497.3 -39314 -39314 4.7622e-05 0.00015239 0.00051431 2.9263e+05 2024-05-09 02:25:19,558 INFO [main.py:798]
{rank 0/128} MD step = 205400 step time: 00:00:00.369059 Performance: 30.644 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 02:25:31,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 49.707 -33741 5448 -39189 -39189 0.00015239 6.667e-05 0.00038097 2.9279e+05 2024-05-09 02:26:05,709 INFO [main.py:798]
{rank 0/128} MD step = 205500 step time: 00:00:00.307664 Performance: 30.647 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:26:16,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 50.558 -33583 5541.2 -39124 -39124 0.00013334 0.00020954 0.00028573 2.9298e+05 2024-05-09 02:26:50,568 INFO [main.py:798]
{rank 0/128} MD step = 205600 step time: 00:00:00.353813 Performance: 30.650 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:27:02,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 49.994 -33669 5479.4 -39148 -39148 0.00019049 0.00024763 0.00022858 2.9314e+05 2024-05-09 02:27:35,648 INFO [main.py:798]
{rank 0/128} MD step = 205700 step time: 00:00:00.323493 Performance: 30.653 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:27:49,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 49.338 -33798 5407.6 -39206 -39206 0.00026668 0.00023811 0.00026668 2.9328e+05 2024-05-09 02:28:25,268 INFO [main.py:798]
{rank 0/128} MD step = 205800 step time: 00:00:00.298480 Performance: 30.655 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:28:36,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 49.681 -33902 5445.1 -39347 -39347 0.0003905 5.7146e-05 0.00040955 2.9339e+05 2024-05-09 02:29:09,140 INFO [main.py:798]
{rank 0/128} MD step = 205900 step time: 00:00:00.305352 Performance: 30.658 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:29:51,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 49.228 -33935 5395.4 -39331 -39331 0.00015239 0.00022858 0.00023811 2.9355e+05 2024-05-09 02:30:21,435 INFO [main.py:798]
{rank 0/128} MD step = 206000 step time: 00:00:00.421279 Performance: 30.654 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:30:32,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 50.18 -33777 5499.8 -39276 -39276 0.00019049 0.00014287 0.00036193 2.937e+05 2024-05-09 02:31:08,879 INFO [main.py:798]
{rank 0/128} MD step = 206100 step time: 00:00:00.382873 Performance: 30.656 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:31:20,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 49.821 -33782 5460.4 -39243 -39243 0.00040002 9.5243e-05 0.00047622 2.9388e+05 2024-05-09 02:31:52,842 INFO [main.py:798]
{rank 0/128} MD step = 206200 step time: 00:00:00.315181 Performance: 30.659 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:32:11,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 50.242 -33853 5506.5 -39360 -39360 0.00015239 0.00013334 0.00032383 2.9403e+05 2024-05-09 02:32:43,010 INFO [main.py:798]
{rank 0/128} MD step = 206300 step time: 00:00:00.414770 Performance: 30.661 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 02:32:54,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 49.977 -33808 5477.5 -39286 -39286 0.00028573 0.00023811 0.00046669 2.9417e+05 2024-05-09 02:33:27,805 INFO [main.py:798]
{rank 0/128} MD step = 206400 step time: 00:00:00.298161 Performance: 30.664 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 02:33:41,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 49.7 -33864 5447.2 -39311 -39311 0.00013334 0.00022858 0.00019049 2.9437e+05 2024-05-09 02:34:16,769 INFO [main.py:798]
{rank 0/128} MD step = 206500 step time: 00:00:00.299844 Performance: 30.666 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 02:34:32,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 50.472 -33860 5531.8 -39391 -39391 0.00024287 0.00019049 0.00038097 2.9449e+05 2024-05-09 02:35:06,207 INFO [main.py:798]
{rank 0/128} MD step = 206600 step time: 00:00:00.348321 Performance: 30.668 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 02:35:17,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 49.876 -33845 5466.5 -39312 -39312 0.00019049 0.00010477 0.00032383 2.9467e+05 2024-05-09 02:35:52,201 INFO [main.py:798]
{rank 0/128} MD step = 206700 step time: 00:00:00.314278 Performance: 30.671 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 02:36:03,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 50.11 -33743 5492.1 -39235 -39235 0.00043812 0.00019049 0.00026668 2.9484e+05 2024-05-09 02:36:39,350 INFO [main.py:798]
{rank 0/128} MD step = 206800 step time: 00:00:00.316191 Performance: 30.673 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 02:36:51,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 50.516 -33700 5536.6 -39237 -39237 0.00020954 0.00012858 0.00038097 2.9501e+05 2024-05-09 02:37:23,804 INFO [main.py:798]
{rank 0/128} MD step = 206900 step time: 00:00:00.317814 Performance: 30.676 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 02:37:35,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 50.456 -33811 5530 -39341 -39341 0.00015715 0.00028573 0.00028097 2.9515e+05 2024-05-09 02:38:08,189 INFO [main.py:798]
{rank 0/128} MD step = 207000 step time: 00:00:00.310438 Performance: 30.679 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 02:38:20,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 49.598 -33809 5436 -39245 -39245 0.00021906 0.00026668 0.00036193 2.9529e+05 2024-05-09 02:38:54,807 INFO [main.py:798]
{rank 0/128} MD step = 207100 step time: 00:00:00.321266 Performance: 30.682 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:39:16,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 50.138 -33757 5495.2 -39252 -39252 0.00017144 0.00026668 0.00047622 2.9544e+05 2024-05-09 02:39:54,653 INFO [main.py:798]
{rank 0/128} MD step = 207200 step time: 00:00:00.305740 Performance: 30.681 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:40:05,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 49.846 -33769 5463.2 -39232 -39232 0.00025716 0.00020954 0.00032383 2.9563e+05 2024-05-09 02:40:39,026 INFO [main.py:798]
{rank 0/128} MD step = 207300 step time: 00:00:00.331865 Performance: 30.684 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:40:49,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 50.454 -33746 5529.8 -39276 -39276 0.00022858 0.00018096 0.00036193 2.9575e+05 2024-05-09 02:41:25,043 INFO [main.py:798]
{rank 0/128} MD step = 207400 step time: 00:00:00.322296 Performance: 30.687 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:41:36,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 50.36 -33721 5519.6 -39240 -39240 8.3338e-05 0.00020954 0.00043812 2.9595e+05 2024-05-09 02:42:12,655 INFO [main.py:798]
{rank 0/128} MD step = 207500 step time: 00:00:00.341895 Performance: 30.689 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:42:23,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 49.63 -33760 5439.5 -39200 -39200 0.00020954 0.00025716 0.00011429 2.9609e+05 2024-05-09 02:42:58,440 INFO [main.py:798]
{rank 0/128} MD step = 207600 step time: 00:00:00.309433 Performance: 30.692 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:43:12,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 49.956 -33776 5475.2 -39252 -39252 0.00026668 0.00011429 0.00026668 2.9625e+05 2024-05-09 02:43:45,132 INFO [main.py:798]
{rank 0/128} MD step = 207700 step time: 00:00:00.334970 Performance: 30.694 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:43:57,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 50.01 -33753 5481.2 -39234 -39234 0.00026668 0.00015239 0.00028573 2.9643e+05 2024-05-09 02:44:28,826 INFO [main.py:798]
{rank 0/128} MD step = 207800 step time: 00:00:00.314936 Performance: 30.698 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 02:44:40,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 50.122 -33909 5493.4 -39403 -39403 0.00030478 0.00017144 0.00024763 2.9656e+05 2024-05-09 02:45:16,364 INFO [main.py:798]
{rank 0/128} MD step = 207900 step time: 00:00:00.367918 Performance: 30.700 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 02:45:31,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 50.594 -33772 5545.1 -39317 -39317 0.00019049 0.00026668 0.00041907 2.9674e+05 2024-05-09 02:46:06,231 INFO [main.py:798]
{rank 0/128} MD step = 208000 step time: 00:00:00.352130 Performance: 30.702 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 02:46:17,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 50.57 -33571 5542.5 -39114 -39114 0.00024763 0.00023811 0.00041907 2.9693e+05 2024-05-09 02:46:52,305 INFO [main.py:798]
{rank 0/128} MD step = 208100 step time: 00:00:00.336130 Performance: 30.704 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 02:47:13,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 50.357 -33812 5519.2 -39331 -39331 0.00030478 0.00023811 0.00027621 2.9704e+05 2024-05-09 02:47:45,523 INFO [main.py:798]
{rank 0/128} MD step = 208200 step time: 00:00:00.343052 Performance: 30.705 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 02:47:57,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 49.827 -33791 5461.1 -39252 -39252 0.00013334 0.00023811 0.00034288 2.972e+05 2024-05-09 02:48:30,768 INFO [main.py:798]
{rank 0/128} MD step = 208300 step time: 00:00:00.332272 Performance: 30.708 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 02:48:41,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 50.021 -33732 5482.3 -39214 -39214 0.00019049 0.00022858 0.00051431 2.9737e+05 2024-05-09 02:49:14,977 INFO [main.py:798]
{rank 0/128} MD step = 208400 step time: 00:00:00.369678 Performance: 30.711 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 02:49:27,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 49.674 -33845 5444.3 -39290 -39290 0.00034288 0.00013334 0.00045717 2.9753e+05 2024-05-09 02:50:03,613 INFO [main.py:798]
{rank 0/128} MD step = 208500 step time: 00:00:00.341975 Performance: 30.713 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 02:50:14,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 49.129 -33707 5384.6 -39092 -39092 0.00011429 0.00014287 0.00038097 2.9773e+05 2024-05-09 02:50:48,780 INFO [main.py:798]
{rank 0/128} MD step = 208600 step time: 00:00:00.395936 Performance: 30.716 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:51:00,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 49.514 -33829 5426.7 -39256 -39256 0.00015239 0.00013334 0.00032383 2.9785e+05 2024-05-09 02:51:36,558 INFO [main.py:798]
{rank 0/128} MD step = 208700 step time: 00:00:00.336206 Performance: 30.718 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:51:47,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 49.148 -33802 5386.6 -39188 -39188 0.00034288 2.8573e-05 0.00030478 2.98e+05 2024-05-09 02:52:18,248 INFO [main.py:798]
{rank 0/128} MD step = 208800 step time: 00:00:00.336108 Performance: 30.722 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:52:29,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 50.724 -33651 5559.4 -39211 -39211 0.00021906 5.7146e-05 0.00040002 2.9819e+05 2024-05-09 02:53:02,777 INFO [main.py:798]
{rank 0/128} MD step = 208900 step time: 00:00:00.325834 Performance: 30.725 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:53:13,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 50.486 -33705 5533.4 -39238 -39238 0.00010477 0.00030478 0.00023811 2.9835e+05 2024-05-09 02:53:45,144 INFO [main.py:798]
{rank 0/128} MD step = 209000 step time: 00:00:00.313264 Performance: 30.729 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:53:56,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 50.123 -33786 5493.6 -39280 -39280 0.00024763 9.5243e-05 0.00020954 2.9851e+05 2024-05-09 02:54:29,008 INFO [main.py:798]
{rank 0/128} MD step = 209100 step time: 00:00:00.319573 Performance: 30.732 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 02:54:44,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 50.389 -33744 5522.7 -39267 -39267 0.0003524 0.00016191 0.00024763 2.9866e+05 2024-05-09 02:55:19,151 INFO [main.py:798]
{rank 0/128} MD step = 209200 step time: 00:00:00.407681 Performance: 30.734 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:55:31,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 50.807 -33536 5568.5 -39104 -39104 7.6195e-05 0.00014287 0.00041907 2.9885e+05 2024-05-09 02:56:05,373 INFO [main.py:798]
{rank 0/128} MD step = 209300 step time: 00:00:00.315044 Performance: 30.736 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:56:19,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 50.046 -33669 5485.2 -39154 -39154 0.00020954 0.00013334 0.00024763 2.99e+05 2024-05-09 02:56:54,098 INFO [main.py:798]
{rank 0/128} MD step = 209400 step time: 00:00:00.327416 Performance: 30.738 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:57:05,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 50.454 -33748 5529.8 -39278 -39278 0.00022858 0.00020954 0.00032859 2.9915e+05 2024-05-09 02:57:41,963 INFO [main.py:798]
{rank 0/128} MD step = 209500 step time: 00:00:00.431448 Performance: 30.740 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:58:04,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 50.182 -33784 5500.1 -39284 -39284 -1.9049e-05 0.00022858 0.00034288 2.9925e+05 2024-05-09 02:58:35,802 INFO [main.py:798]
{rank 0/128} MD step = 209600 step time: 00:00:00.348893 Performance: 30.741 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:58:47,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 49.382 -33731 5412.3 -39144 -39144 0.00021906 0.0001762 0.00030478 2.9944e+05 2024-05-09 02:59:20,856 INFO [main.py:798]
{rank 0/128} MD step = 209700 step time: 00:00:00.359315 Performance: 30.744 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 02:59:32,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 49.717 -33743 5449 -39192 -39192 7.6195e-05 0.00023811 0.00043812 2.9958e+05 2024-05-09 03:00:08,076 INFO [main.py:798]
{rank 0/128} MD step = 209800 step time: 00:00:00.428162 Performance: 30.746 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 03:00:21,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 50.18 -33708 5499.7 -39208 -39208 0.00024763 0.00025716 0.00020001 2.9974e+05 2024-05-09 03:00:53,107 INFO [main.py:798]
{rank 0/128} MD step = 209900 step time: 00:00:00.329201 Performance: 30.749 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 03:01:03,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 49.824 -33698 5460.8 -39159 -39159 0.00021906 0.00028097 0.00036193 2.999e+05 2024-05-09 03:01:37,830 INFO [main.py:798]
{rank 0/128} MD step = 210000 step time: 00:00:00.442190 Performance: 30.752 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:01:49,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 50.523 -33709 5537.4 -39247 -39247 0.00022858 0.00027621 0.00034288 3.0006e+05 2024-05-09 03:02:19,936 INFO [main.py:798]
{rank 0/128} MD step = 210100 step time: 00:00:00.313230 Performance: 30.756 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:02:33,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 49.83 -33646 5461.4 -39107 -39107 0.00027144 0.00026668 0.00033335 3.0023e+05 2024-05-09 03:03:05,258 INFO [main.py:798]
{rank 0/128} MD step = 210200 step time: 00:00:00.329180 Performance: 30.759 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:03:16,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 49.839 -33740 5462.4 -39203 -39203 0.00018096 0.00026668 0.00036193 3.0036e+05 2024-05-09 03:03:52,371 INFO [main.py:798]
{rank 0/128} MD step = 210300 step time: 00:00:00.331316 Performance: 30.761 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:04:03,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 49.649 -33782 5441.5 -39224 -39224 0.00020477 0.00015239 0.00041907 3.0052e+05 2024-05-09 03:04:35,227 INFO [main.py:798]
{rank 0/128} MD step = 210400 step time: 00:00:00.336294 Performance: 30.764 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:04:46,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 49.574 -33844 5433.3 -39277 -39277 0.00029525 0.00024763 0.00026668 3.0067e+05 2024-05-09 03:05:23,259 INFO [main.py:798]
{rank 0/128} MD step = 210500 step time: 00:00:00.294169 Performance: 30.767 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 03:05:34,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 50.279 -33774 5510.6 -39284 -39284 0.00028573 5.7146e-05 0.00011429 3.0084e+05 2024-05-09 03:06:08,034 INFO [main.py:798]
{rank 0/128} MD step = 210600 step time: 00:00:00.335907 Performance: 30.770 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:06:32,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 50.52 -33708 5537.1 -39245 -39245 0.00027144 0.00026668 0.00036193 3.0098e+05 2024-05-09 03:07:06,885 INFO [main.py:798]
{rank 0/128} MD step = 210700 step time: 00:00:00.295415 Performance: 30.769 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:07:22,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 50.111 -33674 5492.3 -39166 -39166 0.00015239 0.00020954 0.00036193 3.0116e+05 2024-05-09 03:07:55,672 INFO [main.py:798]
{rank 0/128} MD step = 210800 step time: 00:00:00.311103 Performance: 30.771 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:08:18,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 49.852 -33812 5463.8 -39276 -39276 0.00023811 7.6195e-05 0.00034288 3.0133e+05 2024-05-09 03:08:58,835 INFO [main.py:798]
{rank 0/128} MD step = 210900 step time: 00:00:00.386395 Performance: 30.769 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:09:11,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 49.715 -33823 5448.8 -39272 -39272 0.00013334 0.00025716 0.00045717 3.0148e+05 2024-05-09 03:09:45,923 INFO [main.py:798]
{rank 0/128} MD step = 211000 step time: 00:00:00.419729 Performance: 30.771 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:09:59,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 49.906 -33792 5469.7 -39262 -39262 0.00024763 0.00018096 0.00039288 3.0163e+05 2024-05-09 03:10:46,994 INFO [main.py:798]
{rank 0/128} MD step = 211100 step time: 00:00:00.305940 Performance: 30.770 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:10:58,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 50.578 -33706 5543.4 -39249 -39249 0.00026668 0.00017144 0.00041907 3.018e+05 2024-05-09 03:11:32,753 INFO [main.py:798]
{rank 0/128} MD step = 211200 step time: 00:00:00.322390 Performance: 30.773 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:11:45,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 49.884 -33745 5467.4 -39212 -39212 0.00030478 0.00022858 0.00028573 3.0192e+05 2024-05-09 03:12:22,528 INFO [main.py:798]
{rank 0/128} MD step = 211300 step time: 00:00:00.358564 Performance: 30.774 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:12:34,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 48.991 -33868 5369.4 -39237 -39237 0.00017144 0.00019525 0.00032859 3.0207e+05 2024-05-09 03:13:08,886 INFO [main.py:798]
{rank 0/128} MD step = 211400 step time: 00:00:00.325083 Performance: 30.777 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:13:28,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 50.561 -33670 5541.6 -39211 -39211 0.00022858 0.00030478 0.00045717 3.0221e+05 2024-05-09 03:14:03,117 INFO [main.py:798]
{rank 0/128} MD step = 211500 step time: 00:00:00.325724 Performance: 30.777 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:14:15,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 50.339 -33772 5517.2 -39289 -39289 0.00019049 0.00013334 0.00032383 3.0234e+05 2024-05-09 03:14:51,325 INFO [main.py:798]
{rank 0/128} MD step = 211600 step time: 00:00:00.336245 Performance: 30.779 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:15:06,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 49.851 -33765 5463.8 -39229 -39229 0.00025716 0.00022858 0.00033335 3.0253e+05 2024-05-09 03:15:41,242 INFO [main.py:798]
{rank 0/128} MD step = 211700 step time: 00:00:00.373754 Performance: 30.781 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:15:52,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 49.525 -33847 5428 -39275 -39275 0.00020954 0.00024763 0.00034288 3.0267e+05 2024-05-09 03:16:26,026 INFO [main.py:798]
{rank 0/128} MD step = 211800 step time: 00:00:00.287689 Performance: 30.784 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 03:16:37,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 50.072 -33691 5488 -39179 -39179 0.00024763 0.00025716 0.00040002 3.0286e+05 2024-05-09 03:17:18,753 INFO [main.py:798]
{rank 0/128} MD step = 211900 step time: 00:00:00.326566 Performance: 30.785 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-09 03:17:31,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 49.921 -33786 5471.4 -39258 -39258 0.00021906 0.00026668 0.00041907 3.0301e+05 2024-05-09 03:18:02,124 INFO [main.py:798]
{rank 0/128} MD step = 212000 step time: 00:00:00.313065 Performance: 30.788 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-09 03:18:13,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 50.516 -33702 5536.6 -39239 -39239 0.00024763 7.6195e-05 0.00036193 3.0316e+05 2024-05-09 03:18:46,509 INFO [main.py:798]
{rank 0/128} MD step = 212100 step time: 00:00:00.352500 Performance: 30.791 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:18:57,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 50.398 -33729 5523.7 -39252 -39252 0.00020001 0.00023811 0.00017144 3.0331e+05 2024-05-09 03:19:34,045 INFO [main.py:798]
{rank 0/128} MD step = 212200 step time: 00:00:00.287900 Performance: 30.793 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:19:45,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 49.842 -33750 5462.8 -39213 -39213 0.00028573 3.8097e-05 0.00046193 3.0348e+05 2024-05-09 03:20:23,047 INFO [main.py:798]
{rank 0/128} MD step = 212300 step time: 00:00:00.321617 Performance: 30.795 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:20:36,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 49.294 -33803 5402.6 -39206 -39206 0.00020001 0.00013334 0.00020001 3.0363e+05 2024-05-09 03:21:16,353 INFO [main.py:798]
{rank 0/128} MD step = 212400 step time: 00:00:00.336868 Performance: 30.796 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:21:28,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 50.569 -33756 5542.4 -39298 -39298 0.00021906 0.00017144 0.00021906 3.0376e+05 2024-05-09 03:22:02,105 INFO [main.py:798]
{rank 0/128} MD step = 212500 step time: 00:00:00.298435 Performance: 30.799 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:22:12,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 49.413 -33809 5415.7 -39225 -39225 0.00026668 0.00026668 0.0003143 3.0396e+05 2024-05-09 03:22:49,424 INFO [main.py:798]
{rank 0/128} MD step = 212600 step time: 00:00:00.396966 Performance: 30.801 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 03:23:01,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 49.796 -33766 5457.7 -39224 -39224 0.00023811 0.00025716 0.00026192 3.0408e+05 2024-05-09 03:23:35,281 INFO [main.py:798]
{rank 0/128} MD step = 212700 step time: 00:00:00.383853 Performance: 30.804 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:23:52,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 49.537 -33859 5429.3 -39288 -39288 0.00010001 0.00020954 0.0003143 3.042e+05 2024-05-09 03:24:25,563 INFO [main.py:798]
{rank 0/128} MD step = 212800 step time: 00:00:00.394567 Performance: 30.805 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:24:37,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 50.18 -33863 5499.7 -39363 -39363 0.00010477 0.00028573 0.0003143 3.0435e+05 2024-05-09 03:25:14,589 INFO [main.py:798]
{rank 0/128} MD step = 212900 step time: 00:00:00.374137 Performance: 30.807 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:25:25,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 50.494 -33687 5534.2 -39221 -39221 9.5243e-05 0.00030478 0.00033335 3.0454e+05 2024-05-09 03:25:57,593 INFO [main.py:798]
{rank 0/128} MD step = 213000 step time: 00:00:00.342173 Performance: 30.810 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:26:19,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 50.179 -33675 5499.7 -39174 -39174 0.00020954 9.5243e-05 0.0003143 3.0466e+05 2024-05-09 03:26:53,413 INFO [main.py:798]
{rank 0/128} MD step = 213100 step time: 00:00:00.366142 Performance: 30.810 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:27:04,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 49.013 -33793 5371.9 -39165 -39165 0.00020954 0.00032383 0.00032383 3.0484e+05 2024-05-09 03:27:39,424 INFO [main.py:798]
{rank 0/128} MD step = 213200 step time: 00:00:00.363502 Performance: 30.813 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:27:53,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 50.467 -33743 5531.3 -39274 -39274 0.00024763 0.00015239 0.00038097 3.05e+05 2024-05-09 03:28:25,615 INFO [main.py:798]
{rank 0/128} MD step = 213300 step time: 00:00:00.406829 Performance: 30.816 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:28:37,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 50.395 -33807 5523.3 -39331 -39331 0.00022858 0.00020477 0.00019049 3.0513e+05 2024-05-09 03:29:10,908 INFO [main.py:798]
{rank 0/128} MD step = 213400 step time: 00:00:00.349671 Performance: 30.818 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 03:29:20,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 49.578 -33766 5433.8 -39200 -39200 0.0001762 7.6195e-05 0.00030478 3.0527e+05 2024-05-09 03:29:56,017 INFO [main.py:798]
{rank 0/128} MD step = 213500 step time: 00:00:00.291771 Performance: 30.821 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 03:30:09,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 50.747 -33687 5561.9 -39249 -39249 0.00018096 0.00025716 0.00043336 3.0542e+05 2024-05-09 03:30:42,610 INFO [main.py:798]
{rank 0/128} MD step = 213600 step time: 00:00:00.323020 Performance: 30.824 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 03:30:53,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 50.082 -33659 5489 -39148 -39148 0.00024763 0.00021906 0.00040002 3.0559e+05 2024-05-09 03:31:29,411 INFO [main.py:798]
{rank 0/128} MD step = 213700 step time: 00:00:00.273935 Performance: 30.826 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 03:31:41,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 49.677 -33816 5444.7 -39261 -39261 0.00019049 0.00024763 0.00028573 3.0573e+05 2024-05-09 03:32:22,280 INFO [main.py:798]
{rank 0/128} MD step = 213800 step time: 00:00:00.336680 Performance: 30.827 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 03:32:34,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 49.35 -33866 5408.8 -39274 -39274 0.00022858 0.00026668 0.00044764 3.0589e+05 2024-05-09 03:33:10,283 INFO [main.py:798]
{rank 0/128} MD step = 213900 step time: 00:00:00.377688 Performance: 30.829 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 03:33:23,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 50.34 -33854 5517.4 -39372 -39372 0.00018096 0.00024287 0.00038574 3.0601e+05 2024-05-09 03:33:58,294 INFO [main.py:798]
{rank 0/128} MD step = 214000 step time: 00:00:00.367965 Performance: 30.831 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 03:34:11,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 50.23 -33808 5505.2 -39313 -39313 0.00015239 0.00017144 0.0003524 3.0615e+05 2024-05-09 03:34:48,030 INFO [main.py:798]
{rank 0/128} MD step = 214100 step time: 00:00:00.354142 Performance: 30.833 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 03:35:01,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 49.903 -33804 5469.4 -39274 -39274 0.00028573 0.00026668 0.00038097 3.0632e+05 2024-05-09 03:35:40,021 INFO [main.py:798]
{rank 0/128} MD step = 214200 step time: 00:00:00.412223 Performance: 30.834 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 03:35:51,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 49.985 -33783 5478.4 -39262 -39262 0.00013334 0.00028573 0.00026668 3.065e+05 2024-05-09 03:36:25,199 INFO [main.py:798]
{rank 0/128} MD step = 214300 step time: 00:00:00.422936 Performance: 30.836 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:36:37,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 49.465 -33869 5421.4 -39290 -39290 0.00026668 0.00026668 0.00040002 3.0665e+05 2024-05-09 03:37:09,299 INFO [main.py:798]
{rank 0/128} MD step = 214400 step time: 00:00:00.344476 Performance: 30.839 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:37:20,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 50.098 -33773 5490.8 -39264 -39264 0.00020715 0.00019049 0.00049527 3.0678e+05 2024-05-09 03:37:56,214 INFO [main.py:798]
{rank 0/128} MD step = 214500 step time: 00:00:00.357017 Performance: 30.842 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:38:07,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 50.185 -33848 5500.3 -39349 -39349 0.00013334 0.00028573 0.00045717 3.0693e+05 2024-05-09 03:38:42,338 INFO [main.py:798]
{rank 0/128} MD step = 214600 step time: 00:00:00.388449 Performance: 30.844 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:38:55,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 49.863 -33752 5465.1 -39218 -39218 0.00020954 5.7146e-05 0.00018096 3.0711e+05 2024-05-09 03:39:28,207 INFO [main.py:798]
{rank 0/128} MD step = 214700 step time: 00:00:00.357283 Performance: 30.847 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:39:39,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 49.8 -33806 5458.1 -39265 -39265 0.00011429 0.00015239 0.00036193 3.0727e+05 2024-05-09 03:40:14,005 INFO [main.py:798]
{rank 0/128} MD step = 214800 step time: 00:00:00.309829 Performance: 30.850 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:40:25,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 49.575 -33902 5433.5 -39335 -39335 0.00022858 0.00019049 0.00017144 3.0743e+05 2024-05-09 03:40:56,420 INFO [main.py:798]
{rank 0/128} MD step = 214900 step time: 00:00:00.366806 Performance: 30.853 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 03:41:07,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 49.183 -33846 5390.5 -39237 -39237 0.00019049 0.00014287 0.00053336 3.0759e+05 2024-05-09 03:41:41,121 INFO [main.py:798]
{rank 0/128} MD step = 215000 step time: 00:00:00.352256 Performance: 30.856 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:42:03,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 50.351 -33663 5518.5 -39181 -39181 0.00026668 0.00032383 0.00034288 3.078e+05 2024-05-09 03:42:33,763 INFO [main.py:798]
{rank 0/128} MD step = 215100 step time: 00:00:00.350288 Performance: 30.857 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:42:45,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 50.406 -33774 5524.5 -39298 -39298 0.00010477 0.00024763 0.00034288 3.0794e+05 2024-05-09 03:43:17,684 INFO [main.py:798]
{rank 0/128} MD step = 215200 step time: 00:00:00.367180 Performance: 30.860 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:43:29,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 50.588 -33765 5544.5 -39309 -39309 0.00016191 0.00024763 0.00046669 3.0811e+05 2024-05-09 03:44:04,300 INFO [main.py:798]
{rank 0/128} MD step = 215300 step time: 00:00:00.333819 Performance: 30.862 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:44:15,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 49.855 -33771 5464.2 -39235 -39235 0.00022858 0.00028097 0.00020001 3.0828e+05 2024-05-09 03:44:51,185 INFO [main.py:798]
{rank 0/128} MD step = 215400 step time: 00:00:00.276865 Performance: 30.865 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:45:05,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 50.719 -33755 5558.9 -39314 -39314 0.00019049 0.00032383 0.00028573 3.084e+05 2024-05-09 03:45:39,990 INFO [main.py:798]
{rank 0/128} MD step = 215500 step time: 00:00:00.397804 Performance: 30.866 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 03:45:51,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 50.852 -33673 5573.4 -39247 -39247 0.00022858 0.00019049 0.00028573 3.0857e+05 2024-05-09 03:46:25,630 INFO [main.py:798]
{rank 0/128} MD step = 215600 step time: 00:00:00.353006 Performance: 30.869 ns/day 0.777 hours/ns 1.786 steps/s 2024-05-09 03:46:38,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 49.904 -33804 5469.5 -39274 -39274 0.00020001 0.00015239 0.0003524 3.0871e+05 2024-05-09 03:47:12,132 INFO [main.py:798]
{rank 0/128} MD step = 215700 step time: 00:00:00.375357 Performance: 30.871 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:47:24,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 50.093 -33732 5490.2 -39222 -39222 0.00010477 6.1908e-05 0.00044764 3.0889e+05 2024-05-09 03:47:59,604 INFO [main.py:798]
{rank 0/128} MD step = 215800 step time: 00:00:00.383950 Performance: 30.874 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:48:10,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 50.204 -33715 5502.4 -39217 -39217 0.00029525 0.00022858 0.00032383 3.0903e+05 2024-05-09 03:48:42,524 INFO [main.py:798]
{rank 0/128} MD step = 215900 step time: 00:00:00.299870 Performance: 30.877 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:48:53,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 50.056 -33884 5486.2 -39370 -39370 0.00034288 0.00030478 0.00026668 3.0916e+05 2024-05-09 03:49:26,525 INFO [main.py:798]
{rank 0/128} MD step = 216000 step time: 00:00:00.362118 Performance: 30.880 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:49:39,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 49.933 -33794 5472.7 -39266 -39266 0.00032383 0.00012382 0.00036669 3.0932e+05 2024-05-09 03:50:12,353 INFO [main.py:798]
{rank 0/128} MD step = 216100 step time: 00:00:00.321239 Performance: 30.883 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:50:23,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 50.365 -33642 5520.1 -39162 -39162 0.00014287 0.00022858 0.00029525 3.0949e+05 2024-05-09 03:50:58,138 INFO [main.py:798]
{rank 0/128} MD step = 216200 step time: 00:00:00.295203 Performance: 30.885 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:51:09,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 50.067 -33691 5487.4 -39178 -39178 0.00025478 0.00015715 0.00022858 3.0965e+05 2024-05-09 03:51:46,063 INFO [main.py:798]
{rank 0/128} MD step = 216300 step time: 00:00:00.298034 Performance: 30.887 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 03:51:56,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 49.213 -33973 5393.8 -39367 -39367 0.00030478 0.00017144 0.00030478 3.098e+05 2024-05-09 03:52:33,607 INFO [main.py:798]
{rank 0/128} MD step = 216400 step time: 00:00:00.328259 Performance: 30.889 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:52:44,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 49.745 -33895 5452.1 -39348 -39348 0.00028573 0.00019049 0.00040955 3.0995e+05 2024-05-09 03:53:16,839 INFO [main.py:798]
{rank 0/128} MD step = 216500 step time: 00:00:00.289305 Performance: 30.893 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:53:27,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 50.524 -33735 5537.5 -39272 -39272 0.00032383 0.00022858 0.00020954 3.1013e+05 2024-05-09 03:54:04,165 INFO [main.py:798]
{rank 0/128} MD step = 216600 step time: 00:00:00.277530 Performance: 30.895 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:54:15,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 49.732 -33777 5450.7 -39228 -39228 0.00020954 0.00020954 0.0003524 3.1028e+05 2024-05-09 03:54:51,769 INFO [main.py:798]
{rank 0/128} MD step = 216700 step time: 00:00:00.326707 Performance: 30.897 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:55:23,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 49.579 -33839 5433.9 -39272 -39272 7.6195e-05 0.00010477 0.00026668 3.1043e+05 2024-05-09 03:56:00,890 INFO [main.py:798]
{rank 0/128} MD step = 216800 step time: 00:00:00.282310 Performance: 30.894 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:56:11,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 49.606 -33862 5436.9 -39299 -39299 0.00022858 0.00020954 0.00043336 3.1059e+05 2024-05-09 03:56:45,293 INFO [main.py:798]
{rank 0/128} MD step = 216900 step time: 00:00:00.267924 Performance: 30.897 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:56:57,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 50.29 -33830 5511.9 -39342 -39342 7.6195e-05 0.00011429 0.00039526 3.1076e+05 2024-05-09 03:57:31,547 INFO [main.py:798]
{rank 0/128} MD step = 217000 step time: 00:00:00.284248 Performance: 30.899 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:57:42,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 50.385 -33742 5522.3 -39265 -39265 0.00026668 0.00019049 0.00024763 3.109e+05 2024-05-09 03:58:21,045 INFO [main.py:798]
{rank 0/128} MD step = 217100 step time: 00:00:00.310933 Performance: 30.901 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:58:31,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 50.106 -33673 5491.7 -39164 -39164 0.00023811 0.00026668 0.00038097 3.1106e+05 2024-05-09 03:59:09,909 INFO [main.py:798]
{rank 0/128} MD step = 217200 step time: 00:00:00.318417 Performance: 30.902 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 03:59:23,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 50.555 -33715 5540.9 -39255 -39255 0.00015239 0.00026668 0.00037145 3.112e+05 2024-05-09 03:59:59,738 INFO [main.py:798]
{rank 0/128} MD step = 217300 step time: 00:00:00.306906 Performance: 30.904 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 04:00:16,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 49.678 -33737 5444.8 -39182 -39182 0.00015239 0.00024763 0.0003143 3.1137e+05 2024-05-09 04:00:53,050 INFO [main.py:798]
{rank 0/128} MD step = 217400 step time: 00:00:00.339749 Performance: 30.905 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 04:01:03,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 49.999 -33705 5480 -39185 -39185 7.6195e-05 0.00019049 0.00025716 3.1151e+05 2024-05-09 04:01:39,753 INFO [main.py:798]
{rank 0/128} MD step = 217500 step time: 00:00:00.341323 Performance: 30.907 ns/day 0.777 hours/ns 1.789 steps/s 2024-05-09 04:01:50,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 49.817 -33804 5460 -39264 -39264 0.00019049 0.00019049 0.00030478 3.1166e+05 2024-05-09 04:02:26,530 INFO [main.py:798]
{rank 0/128} MD step = 217600 step time: 00:00:00.388881 Performance: 30.909 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:02:38,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 49.175 -33836 5389.6 -39226 -39226 0.00030478 0.00022858 0.00036193 3.1183e+05 2024-05-09 04:03:11,528 INFO [main.py:798]
{rank 0/128} MD step = 217700 step time: 00:00:00.338616 Performance: 30.912 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:03:22,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 50.704 -33600 5557.3 -39158 -39158 0.00026668 0.00040002 0.00023335 3.1198e+05 2024-05-09 04:03:57,207 INFO [main.py:798]
{rank 0/128} MD step = 217800 step time: 00:00:00.346451 Performance: 30.915 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:04:08,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 50.395 -33710 5523.4 -39234 -39234 0.00019049 0.00026192 0.00038097 3.1213e+05 2024-05-09 04:04:59,509 INFO [main.py:798]
{rank 0/128} MD step = 217900 step time: 00:00:00.333992 Performance: 30.913 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:05:09,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 49.681 -33808 5445.1 -39253 -39253 0.00016668 0.00020001 0.00041907 3.1229e+05 2024-05-09 04:05:44,617 INFO [main.py:798]
{rank 0/128} MD step = 218000 step time: 00:00:00.326773 Performance: 30.916 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:05:56,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 49.324 -33837 5406 -39243 -39243 0.00024763 0.00020001 0.00032383 3.1243e+05 2024-05-09 04:06:34,210 INFO [main.py:798]
{rank 0/128} MD step = 218100 step time: 00:00:00.302660 Performance: 30.917 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:06:48,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 50.629 -33733 5549 -39282 -39282 0.00019049 0.00027621 0.00030478 3.1257e+05 2024-05-09 04:07:23,705 INFO [main.py:798]
{rank 0/128} MD step = 218200 step time: 00:00:00.308023 Performance: 30.919 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:07:34,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 49.819 -33828 5460.3 -39288 -39288 0.00020954 0.00022858 0.00049527 3.1271e+05 2024-05-09 04:08:09,164 INFO [main.py:798]
{rank 0/128} MD step = 218300 step time: 00:00:00.394590 Performance: 30.922 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 04:08:26,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 50.944 -33663 5583.5 -39247 -39247 0.00028573 7.6195e-05 0.00036193 3.1288e+05 2024-05-09 04:08:59,023 INFO [main.py:798]
{rank 0/128} MD step = 218400 step time: 00:00:00.361140 Performance: 30.923 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:09:09,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 50.682 -33646 5554.8 -39201 -39201 0.00015239 0.00033335 0.00038097 3.1305e+05 2024-05-09 04:09:44,687 INFO [main.py:798]
{rank 0/128} MD step = 218500 step time: 00:00:00.328362 Performance: 30.926 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:09:56,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 49.804 -33834 5458.6 -39293 -39293 0.00019049 0.00022382 0.00026668 3.1319e+05 2024-05-09 04:10:34,054 INFO [main.py:798]
{rank 0/128} MD step = 218600 step time: 00:00:00.347965 Performance: 30.927 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:10:45,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 50.303 -33737 5513.3 -39251 -39251 0.00027621 0.00019049 0.00019049 3.1337e+05 2024-05-09 04:11:23,136 INFO [main.py:798]
{rank 0/128} MD step = 218700 step time: 00:00:00.350975 Performance: 30.929 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:11:34,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 49.867 -33759 5465.5 -39224 -39224 0.00020001 0.00028573 0.00034288 3.1353e+05 2024-05-09 04:12:06,132 INFO [main.py:798]
{rank 0/128} MD step = 218800 step time: 00:00:00.318900 Performance: 30.932 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:12:17,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 49.819 -33868 5460.2 -39328 -39328 0.00026668 0.00024763 0.00044764 3.1368e+05 2024-05-09 04:12:53,774 INFO [main.py:798]
{rank 0/128} MD step = 218900 step time: 00:00:00.331818 Performance: 30.934 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:13:05,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 49.936 -33846 5473 -39319 -39319 7.6195e-05 0.00025716 0.00022858 3.1386e+05 2024-05-09 04:13:38,268 INFO [main.py:798]
{rank 0/128} MD step = 219000 step time: 00:00:00.332277 Performance: 30.937 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:13:54,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 50.275 -33750 5510.2 -39260 -39260 9.5243e-05 0.00023811 0.00024287 3.1405e+05 2024-05-09 04:14:32,257 INFO [main.py:798]
{rank 0/128} MD step = 219100 step time: 00:00:00.312760 Performance: 30.938 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:14:43,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 49.518 -33851 5427.2 -39278 -39278 0.00016191 2.8573e-05 0.00029525 3.1421e+05 2024-05-09 04:15:20,581 INFO [main.py:798]
{rank 0/128} MD step = 219200 step time: 00:00:00.348533 Performance: 30.940 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 04:15:31,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 49.364 -33929 5410.3 -39339 -39339 0.00022382 0.00019049 0.00022858 3.1432e+05 2024-05-09 04:16:05,418 INFO [main.py:798]
{rank 0/128} MD step = 219300 step time: 00:00:00.337820 Performance: 30.943 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 04:16:15,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 49.899 -33705 5469 -39174 -39174 0.00022858 0.00024763 0.00037145 3.1452e+05 2024-05-09 04:17:03,214 INFO [main.py:798]
{rank 0/128} MD step = 219400 step time: 00:00:00.342722 Performance: 30.942 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 04:17:14,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 50.044 -33692 5484.9 -39177 -39177 0.00024763 0.00019049 0.00030478 3.1467e+05 2024-05-09 04:17:51,591 INFO [main.py:798]
{rank 0/128} MD step = 219500 step time: 00:00:00.411024 Performance: 30.944 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 04:18:01,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 50.725 -33803 5559.5 -39363 -39363 3.8097e-05 0 0.00028097 3.1477e+05 2024-05-09 04:18:38,313 INFO [main.py:798]
{rank 0/128} MD step = 219600 step time: 00:00:00.386372 Performance: 30.946 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 04:18:48,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 49.427 -33978 5417.2 -39396 -39396 4.7622e-05 0.00019049 0.00030478 3.1492e+05 2024-05-09 04:19:24,746 INFO [main.py:798]
{rank 0/128} MD step = 219700 step time: 00:00:00.405165 Performance: 30.949 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 04:19:36,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 50.47 -33819 5531.5 -39350 -39350 0.00024763 0.00010477 0.00044764 3.1506e+05 2024-05-09 04:20:09,255 INFO [main.py:798]
{rank 0/128} MD step = 219800 step time: 00:00:00.352303 Performance: 30.951 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 04:20:18,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 49.851 -33923 5463.7 -39387 -39387 0.00017144 7.6195e-05 0.00023811 3.1523e+05 2024-05-09 04:20:53,821 INFO [main.py:798]
{rank 0/128} MD step = 219900 step time: 00:00:00.383190 Performance: 30.954 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 04:21:06,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 49.454 -33766 5420.2 -39186 -39186 0.00016191 0.00014287 0.00038097 3.1543e+05 2024-05-09 04:21:36,294 INFO [main.py:798]
{rank 0/128} MD step = 220000 step time: 00:00:00.365746 Performance: 30.958 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:21:49,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 50.332 -33778 5516.5 -39295 -39295 0.00030478 0.00016191 0.00034288 3.1559e+05 2024-05-09 04:22:22,957 INFO [main.py:798]
{rank 0/128} MD step = 220100 step time: 00:00:00.371377 Performance: 30.960 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:22:39,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 50.669 -33687 5553.4 -39240 -39240 0.00011429 0.0002524 0.0004286 3.1573e+05 2024-05-09 04:23:13,137 INFO [main.py:798]
{rank 0/128} MD step = 220200 step time: 00:00:00.353550 Performance: 30.961 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:23:23,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 49.679 -33844 5444.8 -39289 -39289 0.00028573 0.00023811 0.00047622 3.1586e+05 2024-05-09 04:23:59,414 INFO [main.py:798]
{rank 0/128} MD step = 220300 step time: 00:00:00.351771 Performance: 30.964 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:24:10,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 50.614 -33711 5547.4 -39259 -39259 0.00024763 0.00029525 0.00038097 3.1602e+05 2024-05-09 04:24:42,558 INFO [main.py:798]
{rank 0/128} MD step = 220400 step time: 00:00:00.345049 Performance: 30.967 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:24:54,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 50.386 -33857 5522.4 -39380 -39380 0.00026668 1.9049e-05 0.00022858 3.1618e+05 2024-05-09 04:25:35,120 INFO [main.py:798]
{rank 0/128} MD step = 220500 step time: 00:00:00.348088 Performance: 30.968 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:25:45,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 50.121 -33826 5493.3 -39319 -39319 0.00025716 0.00028573 0.00037145 3.1633e+05 2024-05-09 04:26:21,045 INFO [main.py:798]
{rank 0/128} MD step = 220600 step time: 00:00:00.394518 Performance: 30.970 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:26:32,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 50.391 -33744 5522.9 -39266 -39266 -5.7146e-05 0.0001762 0.00029525 3.1649e+05 2024-05-09 04:27:10,478 INFO [main.py:798]
{rank 0/128} MD step = 220700 step time: 00:00:00.362905 Performance: 30.972 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:27:22,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 50.55 -33784 5540.3 -39325 -39325 0.00029525 0.00022858 0.0002262 3.1664e+05 2024-05-09 04:27:58,457 INFO [main.py:798]
{rank 0/128} MD step = 220800 step time: 00:00:00.379002 Performance: 30.974 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 04:28:09,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 50.114 -33761 5492.6 -39254 -39254 0.00024763 0.00030478 0.00043812 3.1682e+05 2024-05-09 04:28:38,039 INFO [main.py:798]
{rank 0/128} MD step = 220900 step time: 00:00:00.301737 Performance: 30.978 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:29:01,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 49.658 -33860 5442.6 -39302 -39302 0.00026668 0.00029525 0.00039764 3.1698e+05 2024-05-09 04:29:33,730 INFO [main.py:798]
{rank 0/128} MD step = 221000 step time: 00:00:00.348131 Performance: 30.978 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:29:47,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 50.296 -33798 5512.5 -39311 -39311 0.00011429 0.00017144 0.00021906 3.1712e+05 2024-05-09 04:30:22,688 INFO [main.py:798]
{rank 0/128} MD step = 221100 step time: 00:00:00.363360 Performance: 30.980 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:30:37,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 49.034 -33922 5374.2 -39296 -39296 0.00017144 0.00019049 0.00045241 3.1729e+05 2024-05-09 04:31:09,796 INFO [main.py:798]
{rank 0/128} MD step = 221200 step time: 00:00:00.397047 Performance: 30.982 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:31:20,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 50.056 -33754 5486.2 -39240 -39240 0.00028573 5.2384e-05 0.00020954 3.1744e+05 2024-05-09 04:31:52,703 INFO [main.py:798]
{rank 0/128} MD step = 221300 step time: 00:00:00.340222 Performance: 30.985 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:32:03,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 49.73 -33782 5450.4 -39232 -39232 0.00017144 0.00015239 0.00044288 3.1761e+05 2024-05-09 04:32:38,779 INFO [main.py:798]
{rank 0/128} MD step = 221400 step time: 00:00:00.372710 Performance: 30.987 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 04:32:49,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 49.751 -33799 5452.8 -39252 -39252 0.00030002 0.00023811 0.0003143 3.1777e+05 2024-05-09 04:33:23,612 INFO [main.py:798]
{rank 0/128} MD step = 221500 step time: 00:00:00.429904 Performance: 30.990 ns/day 0.774 hours/ns 1.793 steps/s 2024-05-09 04:33:34,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 50.341 -33808 5517.4 -39326 -39326 0.00022858 0.00022858 0.00032383 3.179e+05 2024-05-09 04:34:07,839 INFO [main.py:798]
{rank 0/128} MD step = 221600 step time: 00:00:00.353373 Performance: 30.993 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:34:18,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 49.786 -33976 5456.6 -39432 -39432 0.00015715 0.00019049 0.00044764 3.1803e+05 2024-05-09 04:34:54,046 INFO [main.py:798]
{rank 0/128} MD step = 221700 step time: 00:00:00.403912 Performance: 30.996 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:35:04,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 49.812 -33821 5459.4 -39280 -39280 0.00022858 0.00026668 0.00038097 3.1821e+05 2024-05-09 04:35:41,525 INFO [main.py:798]
{rank 0/128} MD step = 221800 step time: 00:00:00.437277 Performance: 30.998 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:35:52,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 49.397 -33831 5413.9 -39245 -39245 0.00022858 -2.8573e-05 0.0003905 3.1835e+05 2024-05-09 04:36:25,761 INFO [main.py:798]
{rank 0/128} MD step = 221900 step time: 00:00:00.361535 Performance: 31.000 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:36:38,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 50.713 -33861 5558.3 -39419 -39419 0.00020954 0.00023811 0.00026668 3.1847e+05 2024-05-09 04:37:12,269 INFO [main.py:798]
{rank 0/128} MD step = 222000 step time: 00:00:00.338491 Performance: 31.003 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:37:30,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 50.398 -33707 5523.7 -39231 -39231 0.00015239 0.00013334 0.00024763 3.1866e+05 2024-05-09 04:38:04,181 INFO [main.py:798]
{rank 0/128} MD step = 222100 step time: 00:00:00.361904 Performance: 31.004 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:38:15,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 49.518 -33898 5427.2 -39325 -39325 0.00023811 6.1908e-05 0.00028573 3.1881e+05 2024-05-09 04:38:49,002 INFO [main.py:798]
{rank 0/128} MD step = 222200 step time: 00:00:00.379568 Performance: 31.006 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 04:38:58,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 50.231 -33736 5505.4 -39241 -39241 9.5243e-05 0.00026668 0.00041907 3.1898e+05 2024-05-09 04:39:33,338 INFO [main.py:798]
{rank 0/128} MD step = 222300 step time: 00:00:00.397183 Performance: 31.009 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:39:43,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 49.677 -33766 5444.6 -39211 -39211 0.00026668 0.00019049 0.00028573 3.1913e+05 2024-05-09 04:40:19,361 INFO [main.py:798]
{rank 0/128} MD step = 222400 step time: 00:00:00.329129 Performance: 31.012 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:40:28,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 49.845 -33902 5463.1 -39365 -39365 0.00019049 0.00024763 0.00047146 3.1926e+05 2024-05-09 04:41:04,364 INFO [main.py:798]
{rank 0/128} MD step = 222500 step time: 00:00:00.313323 Performance: 31.014 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:41:15,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 49.978 -33727 5477.7 -39205 -39205 0.00019049 0.00022858 0.0003905 3.1943e+05 2024-05-09 04:41:50,094 INFO [main.py:798]
{rank 0/128} MD step = 222600 step time: 00:00:00.360615 Performance: 31.017 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:42:01,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 50.312 -33792 5514.3 -39307 -39307 9.5243e-05 0.00017144 0.0003524 3.1961e+05 2024-05-09 04:42:34,961 INFO [main.py:798]
{rank 0/128} MD step = 222700 step time: 00:00:00.372262 Performance: 31.020 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:42:46,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 49.844 -33813 5462.9 -39276 -39276 7.6195e-05 0.00027621 0.00030478 3.1976e+05 2024-05-09 04:43:22,822 INFO [main.py:798]
{rank 0/128} MD step = 222800 step time: 00:00:00.289930 Performance: 31.022 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:43:33,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 49.788 -33875 5456.8 -39332 -39332 0.00020001 0.00018096 0.00037621 3.1991e+05 2024-05-09 04:44:08,025 INFO [main.py:798]
{rank 0/128} MD step = 222900 step time: 00:00:00.323293 Performance: 31.024 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:44:19,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 49.284 -33886 5401.6 -39288 -39288 0.00010477 0.00032383 0.00040002 3.2009e+05 2024-05-09 04:44:57,059 INFO [main.py:798]
{rank 0/128} MD step = 223000 step time: 00:00:00.274394 Performance: 31.026 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:45:18,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 49.837 -33775 5462.2 -39237 -39237 0.00025716 9.5243e-05 0.00030478 3.2022e+05 2024-05-09 04:45:53,133 INFO [main.py:798]
{rank 0/128} MD step = 223100 step time: 00:00:00.366963 Performance: 31.026 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 04:46:05,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 50.393 -33750 5523.2 -39273 -39273 0.00015239 0.00029525 0.00041907 3.2036e+05 2024-05-09 04:46:40,552 INFO [main.py:798]
{rank 0/128} MD step = 223200 step time: 00:00:00.372992 Performance: 31.028 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:46:51,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 50.544 -33871 5539.7 -39411 -39411 0.00015715 0.00024763 0.00022858 3.2051e+05 2024-05-09 04:47:25,404 INFO [main.py:798]
{rank 0/128} MD step = 223300 step time: 00:00:00.375843 Performance: 31.031 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:47:37,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 50.01 -33785 5481.1 -39267 -39267 0.00026668 0.00022382 0.00043812 3.207e+05 2024-05-09 04:48:12,247 INFO [main.py:798]
{rank 0/128} MD step = 223400 step time: 00:00:00.361614 Performance: 31.033 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:48:24,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 49.769 -33808 5454.8 -39262 -39262 0.00020954 0.00029049 0.00045717 3.2084e+05 2024-05-09 04:49:00,650 INFO [main.py:798]
{rank 0/128} MD step = 223500 step time: 00:00:00.371999 Performance: 31.035 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:49:13,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 50.005 -33907 5480.6 -39388 -39388 0.00018096 0.00026668 0.00026668 3.2097e+05 2024-05-09 04:49:44,702 INFO [main.py:798]
{rank 0/128} MD step = 223600 step time: 00:00:00.402761 Performance: 31.037 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:49:55,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 49.913 -33812 5470.6 -39283 -39283 0.00024763 0.00041907 0.00028573 3.2114e+05 2024-05-09 04:50:29,261 INFO [main.py:798]
{rank 0/128} MD step = 223700 step time: 00:00:00.330637 Performance: 31.040 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:50:39,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 50.012 -33780 5481.3 -39261 -39261 0.00030478 0.00015239 0.00026668 3.2128e+05 2024-05-09 04:51:16,158 INFO [main.py:798]
{rank 0/128} MD step = 223800 step time: 00:00:00.390755 Performance: 31.042 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 04:51:28,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 50.235 -33874 5505.8 -39380 -39380 8.81e-05 0.00015239 0.00045717 3.2141e+05 2024-05-09 04:52:01,063 INFO [main.py:798]
{rank 0/128} MD step = 223900 step time: 00:00:00.350024 Performance: 31.045 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:52:12,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 49.663 -33938 5443.1 -39381 -39381 0.00026668 0.00019049 0.00041907 3.2156e+05 2024-05-09 04:52:45,929 INFO [main.py:798]
{rank 0/128} MD step = 224000 step time: 00:00:00.291775 Performance: 31.048 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:53:00,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 50.108 -33777 5491.9 -39269 -39269 0.00017144 0.00025716 0.00026668 3.2174e+05 2024-05-09 04:53:36,382 INFO [main.py:798]
{rank 0/128} MD step = 224100 step time: 00:00:00.333340 Performance: 31.049 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:53:47,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 50.566 -33721 5542.1 -39263 -39263 0.00020954 0.00017144 0.00030478 3.219e+05 2024-05-09 04:54:19,529 INFO [main.py:798]
{rank 0/128} MD step = 224200 step time: 00:00:00.383631 Performance: 31.052 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:54:30,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 50.039 -33829 5484.3 -39313 -39313 0.00028573 0.00030478 0.00030478 3.2206e+05 2024-05-09 04:55:02,941 INFO [main.py:798]
{rank 0/128} MD step = 224300 step time: 00:00:00.292944 Performance: 31.055 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:55:13,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 49.733 -33778 5450.8 -39228 -39228 0.00015239 0.00020477 0.00036193 3.222e+05 2024-05-09 04:55:50,895 INFO [main.py:798]
{rank 0/128} MD step = 224400 step time: 00:00:00.312169 Performance: 31.057 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:56:01,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 49.762 -33864 5454 -39318 -39318 0.00022858 1.9049e-05 0.00034288 3.2237e+05 2024-05-09 04:56:37,865 INFO [main.py:798]
{rank 0/128} MD step = 224500 step time: 00:00:00.390035 Performance: 31.059 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 04:56:46,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 50.425 -33891 5526.7 -39418 -39418 0.00019049 0.00019525 0.00023811 3.225e+05 2024-05-09 04:57:24,268 INFO [main.py:798]
{rank 0/128} MD step = 224600 step time: 00:00:00.349339 Performance: 31.062 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 04:57:34,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 49.452 -33938 5420 -39358 -39358 7.6195e-05 5.2384e-05 0.00049527 3.2266e+05 2024-05-09 04:58:07,018 INFO [main.py:798]
{rank 0/128} MD step = 224700 step time: 00:00:00.324458 Performance: 31.065 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 04:58:17,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 49.727 -33857 5450.1 -39307 -39307 0.00013334 0.00023811 0.00049527 3.2284e+05 2024-05-09 04:58:54,239 INFO [main.py:798]
{rank 0/128} MD step = 224800 step time: 00:00:00.368552 Performance: 31.067 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 04:59:04,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 50.634 -33758 5549.6 -39307 -39307 0.00019049 0.00014287 0.0003143 3.2298e+05 2024-05-09 04:59:42,347 INFO [main.py:798]
{rank 0/128} MD step = 224900 step time: 00:00:00.416189 Performance: 31.069 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 05:00:00,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 49.926 -33877 5471.9 -39349 -39349 0.00024763 0.00022858 0.00059051 3.2313e+05 2024-05-09 05:00:36,615 INFO [main.py:798]
{rank 0/128} MD step = 225000 step time: 00:00:00.338513 Performance: 31.069 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 05:00:51,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 49.904 -33780 5469.6 -39249 -39249 0.00025716 0.00011429 0.00027621 3.2331e+05 2024-05-09 05:01:27,900 INFO [main.py:798]
{rank 0/128} MD step = 225100 step time: 00:00:00.366767 Performance: 31.070 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 05:01:38,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 49.834 -33816 5461.8 -39278 -39278 0.00038097 0.00016191 0.00040002 3.2348e+05 2024-05-09 05:02:11,148 INFO [main.py:798]
{rank 0/128} MD step = 225200 step time: 00:00:00.351255 Performance: 31.073 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 05:02:20,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 50.104 -33784 5491.5 -39276 -39276 0.00013334 0.00020954 0.00026192 3.2362e+05 2024-05-09 05:02:56,484 INFO [main.py:798]
{rank 0/128} MD step = 225300 step time: 00:00:00.359950 Performance: 31.076 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 05:03:06,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 49.537 -33827 5429.3 -39256 -39256 0.00018096 0.00020954 0.00030478 3.2378e+05 2024-05-09 05:03:39,201 INFO [main.py:798]
{rank 0/128} MD step = 225400 step time: 00:00:00.348093 Performance: 31.079 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:03:48,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 49.81 -33928 5459.2 -39387 -39387 -2.3811e-05 0.00014287 0.00022858 3.2392e+05 2024-05-09 05:04:25,155 INFO [main.py:798]
{rank 0/128} MD step = 225500 step time: 00:00:00.420214 Performance: 31.081 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:04:35,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 49.91 -33857 5470.2 -39327 -39327 0.00026668 0.0003143 0.00034288 3.2407e+05 2024-05-09 05:05:12,801 INFO [main.py:798]
{rank 0/128} MD step = 225600 step time: 00:00:00.359336 Performance: 31.083 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:05:22,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 50.378 -33806 5521.5 -39328 -39328 0.00026192 0.00036193 0.00034288 3.2423e+05 2024-05-09 05:05:56,671 INFO [main.py:798]
{rank 0/128} MD step = 225700 step time: 00:00:00.357877 Performance: 31.086 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:06:04,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 50.193 -33850 5501.3 -39351 -39351 7.6195e-05 0.00024763 0.00038097 3.2435e+05 2024-05-09 05:06:40,847 INFO [main.py:798]
{rank 0/128} MD step = 225800 step time: 00:00:00.331327 Performance: 31.089 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:06:51,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 49.872 -33834 5466 -39300 -39300 0.00019049 0.0001762 0.00049527 3.245e+05 2024-05-09 05:07:24,542 INFO [main.py:798]
{rank 0/128} MD step = 225900 step time: 00:00:00.354488 Performance: 31.092 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:07:36,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 49.955 -33864 5475.2 -39339 -39339 0.00020954 0.00020954 0.00029525 3.2466e+05 2024-05-09 05:08:10,820 INFO [main.py:798]
{rank 0/128} MD step = 226000 step time: 00:00:00.311811 Performance: 31.094 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 05:08:23,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 49.41 -33905 5415.3 -39320 -39320 0.00017144 0.00017144 0.00041907 3.248e+05 2024-05-09 05:08:58,297 INFO [main.py:798]
{rank 0/128} MD step = 226100 step time: 00:00:00.331542 Performance: 31.096 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:09:10,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 48.82 -33972 5350.7 -39323 -39323 0.00018096 0.00013334 0.00038574 3.2497e+05 2024-05-09 05:09:48,538 INFO [main.py:798]
{rank 0/128} MD step = 226200 step time: 00:00:00.327955 Performance: 31.098 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:10:00,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 49.603 -33877 5436.6 -39314 -39314 0.00017144 0.00022858 0.00041907 3.2514e+05 2024-05-09 05:10:35,021 INFO [main.py:798]
{rank 0/128} MD step = 226300 step time: 00:00:00.301232 Performance: 31.100 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:10:58,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 50.092 -33791 5490.2 -39281 -39281 9.5243e-05 0.00029525 0.00049527 3.2531e+05 2024-05-09 05:11:30,026 INFO [main.py:798]
{rank 0/128} MD step = 226400 step time: 00:00:00.377066 Performance: 31.100 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:11:47,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 50.68 -33740 5554.6 -39294 -39294 0.00013334 0.00014287 0.00051431 3.2545e+05 2024-05-09 05:12:20,263 INFO [main.py:798]
{rank 0/128} MD step = 226500 step time: 00:00:00.424909 Performance: 31.101 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:12:35,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 49.827 -33848 5461.1 -39309 -39309 0.00011429 0.00020954 0.00053336 3.2561e+05 2024-05-09 05:13:03,358 INFO [main.py:798]
{rank 0/128} MD step = 226600 step time: 00:00:00.316031 Performance: 31.104 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:13:15,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 50.673 -33719 5553.9 -39273 -39273 0.00024763 0.00017144 0.00034288 3.2575e+05 2024-05-09 05:13:49,265 INFO [main.py:798]
{rank 0/128} MD step = 226700 step time: 00:00:00.326107 Performance: 31.107 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 05:14:00,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 50.343 -33881 5517.6 -39398 -39398 -0.00015239 0.00026668 0.00038097 3.2587e+05 2024-05-09 05:14:32,742 INFO [main.py:798]
{rank 0/128} MD step = 226800 step time: 00:00:00.287470 Performance: 31.110 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 05:14:51,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 49.807 -33793 5459 -39252 -39252 9.5243e-05 0.00026668 0.00040002 3.2603e+05 2024-05-09 05:15:24,179 INFO [main.py:798]
{rank 0/128} MD step = 226900 step time: 00:00:00.278063 Performance: 31.111 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 05:15:35,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 50.482 -33768 5532.8 -39301 -39301 0.00015239 0.00022858 0.00025716 3.2616e+05 2024-05-09 05:16:14,237 INFO [main.py:798]
{rank 0/128} MD step = 227000 step time: 00:00:00.268070 Performance: 31.112 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 05:16:25,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 49.647 -33837 5441.3 -39279 -39279 0.00030478 0.00024763 0.00033335 3.2632e+05 2024-05-09 05:17:02,296 INFO [main.py:798]
{rank 0/128} MD step = 227100 step time: 00:00:00.338973 Performance: 31.114 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:17:14,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 49.994 -33864 5479.5 -39344 -39344 0.00028573 0.00021906 0.00026668 3.2647e+05 2024-05-09 05:17:47,386 INFO [main.py:798]
{rank 0/128} MD step = 227200 step time: 00:00:00.301671 Performance: 31.117 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:17:59,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 49.986 -33881 5478.5 -39359 -39359 0.00034288 0.00027621 0.00028573 3.2665e+05 2024-05-09 05:18:35,656 INFO [main.py:798]
{rank 0/128} MD step = 227300 step time: 00:00:00.310067 Performance: 31.118 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:18:46,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 49.39 -33869 5413.3 -39283 -39283 0.00024763 0.00020954 0.00043812 3.2681e+05 2024-05-09 05:19:23,276 INFO [main.py:798]
{rank 0/128} MD step = 227400 step time: 00:00:00.337181 Performance: 31.120 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:19:33,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 49.369 -33825 5411 -39236 -39236 0.00019049 9.5243e-05 0.00043812 3.2698e+05 2024-05-09 05:20:08,514 INFO [main.py:798]
{rank 0/128} MD step = 227500 step time: 00:00:00.343421 Performance: 31.123 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:20:17,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 50.466 -33657 5531.2 -39188 -39188 7.1433e-05 0.00011429 0.00041907 3.2713e+05 2024-05-09 05:20:54,185 INFO [main.py:798]
{rank 0/128} MD step = 227600 step time: 00:00:00.339606 Performance: 31.125 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:21:04,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 49.576 -33644 5433.6 -39077 -39077 0.00013334 0.00026668 0.00041907 3.2731e+05 2024-05-09 05:21:41,070 INFO [main.py:798]
{rank 0/128} MD step = 227700 step time: 00:00:00.339499 Performance: 31.127 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:21:50,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 50.419 -33771 5526 -39297 -39297 0.00020477 0.00010477 0.00024763 3.2743e+05 2024-05-09 05:22:26,723 INFO [main.py:798]
{rank 0/128} MD step = 227800 step time: 00:00:00.420833 Performance: 31.130 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 05:22:38,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 50.473 -33659 5531.9 -39191 -39191 0.00025716 0.00018096 0.0002524 3.2758e+05 2024-05-09 05:23:14,703 INFO [main.py:798]
{rank 0/128} MD step = 227900 step time: 00:00:00.416679 Performance: 31.132 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:23:25,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 50.009 -33770 5481.1 -39251 -39251 0.00020954 0.00031907 0.00040002 3.2775e+05 2024-05-09 05:23:57,405 INFO [main.py:798]
{rank 0/128} MD step = 228000 step time: 00:00:00.368867 Performance: 31.135 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:24:08,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 49.791 -33829 5457.2 -39287 -39287 0.00020001 0.0002524 0.00019049 3.2788e+05 2024-05-09 05:24:43,206 INFO [main.py:798]
{rank 0/128} MD step = 228100 step time: 00:00:00.450171 Performance: 31.137 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:24:54,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 50.088 -33820 5489.7 -39310 -39310 0.00019049 0.00016668 0.0004286 3.2806e+05 2024-05-09 05:25:28,058 INFO [main.py:798]
{rank 0/128} MD step = 228200 step time: 00:00:00.463484 Performance: 31.140 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:25:39,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 49.877 -33693 5466.6 -39159 -39159 0.00025716 0.00020001 0.00024763 3.2822e+05 2024-05-09 05:26:14,068 INFO [main.py:798]
{rank 0/128} MD step = 228300 step time: 00:00:00.416852 Performance: 31.142 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:26:25,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 49.416 -33930 5416.1 -39346 -39346 0.00016668 0.00020954 0.00028573 3.2834e+05 2024-05-09 05:27:02,299 INFO [main.py:798]
{rank 0/128} MD step = 228400 step time: 00:00:00.354110 Performance: 31.144 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:27:12,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 50.113 -33769 5492.4 -39262 -39262 0.00019049 0.00010477 0.00040002 3.285e+05 2024-05-09 05:27:47,975 INFO [main.py:798]
{rank 0/128} MD step = 228500 step time: 00:00:00.349266 Performance: 31.146 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 05:28:00,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 49.786 -33653 5456.7 -39109 -39109 0.00025716 0.00015239 0.00033335 3.2867e+05 2024-05-09 05:28:35,903 INFO [main.py:798]
{rank 0/128} MD step = 228600 step time: 00:00:00.405854 Performance: 31.148 ns/day 0.771 hours/ns 1.803 steps/s 2024-05-09 05:28:51,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 49.58 -33915 5434.1 -39349 -39349 -0.00013334 0.00019049 0.00026668 3.2878e+05 2024-05-09 05:29:26,300 INFO [main.py:798]
{rank 0/128} MD step = 228700 step time: 00:00:00.405166 Performance: 31.149 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:29:37,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 50.006 -33701 5480.7 -39182 -39182 0.00012382 0.00026668 0.00030478 3.2895e+05 2024-05-09 05:30:09,344 INFO [main.py:798]
{rank 0/128} MD step = 228800 step time: 00:00:00.306822 Performance: 31.153 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:30:20,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 50.033 -33663 5483.6 -39147 -39147 0.00011429 0.00024763 0.00026668 3.2912e+05 2024-05-09 05:30:56,588 INFO [main.py:798]
{rank 0/128} MD step = 228900 step time: 00:00:00.355565 Performance: 31.155 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:31:07,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 49.449 -33712 5419.7 -39131 -39131 0.00023811 0.00024763 0.0003524 3.2927e+05 2024-05-09 05:31:40,963 INFO [main.py:798]
{rank 0/128} MD step = 229000 step time: 00:00:00.398401 Performance: 31.157 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:31:51,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 50.423 -33798 5526.4 -39324 -39324 0.00022858 0.00022858 0.00022858 3.2939e+05 2024-05-09 05:32:25,735 INFO [main.py:798]
{rank 0/128} MD step = 229100 step time: 00:00:00.403003 Performance: 31.160 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:32:37,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 50.56 -33689 5541.5 -39230 -39230 0.00021906 0.0002143 0.00026668 3.2956e+05 2024-05-09 05:33:12,330 INFO [main.py:798]
{rank 0/128} MD step = 229200 step time: 00:00:00.308962 Performance: 31.162 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:33:24,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 50.078 -33913 5488.6 -39402 -39402 0.00011429 0.00027621 0.00030478 3.2968e+05 2024-05-09 05:34:01,707 INFO [main.py:798]
{rank 0/128} MD step = 229300 step time: 00:00:00.333362 Performance: 31.164 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 05:34:12,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 49.734 -33821 5450.9 -39272 -39272 0.00019525 0.00026668 0.00023335 3.2987e+05 2024-05-09 05:34:42,636 INFO [main.py:798]
{rank 0/128} MD step = 229400 step time: 00:00:00.319896 Performance: 31.167 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:34:53,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 49.49 -33927 5424.2 -39351 -39351 0.00015239 0.00030954 0.00026668 3.3e+05 2024-05-09 05:35:26,438 INFO [main.py:798]
{rank 0/128} MD step = 229500 step time: 00:00:00.356467 Performance: 31.170 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:35:37,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 50.031 -33899 5483.5 -39383 -39383 0.00018096 0.00019525 0.00030478 3.3017e+05 2024-05-09 05:36:12,789 INFO [main.py:798]
{rank 0/128} MD step = 229600 step time: 00:00:00.345001 Performance: 31.172 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:36:26,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 50.253 -33794 5507.8 -39302 -39302 0.00022858 0.00019049 0.00045717 3.3034e+05 2024-05-09 05:37:03,939 INFO [main.py:798]
{rank 0/128} MD step = 229700 step time: 00:00:00.398800 Performance: 31.173 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:37:15,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 49.02 -33868 5372.7 -39241 -39241 0.00020954 0.00017144 0.00040002 3.3052e+05 2024-05-09 05:37:49,916 INFO [main.py:798]
{rank 0/128} MD step = 229800 step time: 00:00:00.375823 Performance: 31.176 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:38:03,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 50.124 -33743 5493.7 -39237 -39237 0.00011429 0.00027621 0.00023811 3.3066e+05 2024-05-09 05:38:37,071 INFO [main.py:798]
{rank 0/128} MD step = 229900 step time: 00:00:00.338503 Performance: 31.178 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:38:47,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 50.568 -33832 5542.3 -39374 -39374 0.00016191 0.00020954 0.00040955 3.3079e+05 2024-05-09 05:39:18,982 INFO [main.py:798]
{rank 0/128} MD step = 230000 step time: 00:00:00.325105 Performance: 31.181 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 05:39:29,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 49.79 -33809 5457.1 -39266 -39266 0.00020001 9.5243e-05 0.00038097 3.3097e+05 2024-05-09 05:40:03,345 INFO [main.py:798]
{rank 0/128} MD step = 230100 step time: 00:00:00.401101 Performance: 31.184 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 05:40:14,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 49.565 -33878 5432.4 -39310 -39310 0.00017144 0.00026668 0.00040002 3.3109e+05 2024-05-09 05:40:47,234 INFO [main.py:798]
{rank 0/128} MD step = 230200 step time: 00:00:00.366826 Performance: 31.186 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 05:40:57,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 50.037 -33837 5484.1 -39321 -39321 0.0003524 0.0003143 0.00029525 3.3125e+05 2024-05-09 05:41:32,499 INFO [main.py:798]
{rank 0/128} MD step = 230300 step time: 00:00:00.316821 Performance: 31.189 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 05:41:42,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 50.344 -33777 5517.8 -39295 -39295 0.00015239 0.00040002 0.00041907 3.314e+05 2024-05-09 05:42:15,931 INFO [main.py:798]
{rank 0/128} MD step = 230400 step time: 00:00:00.330157 Performance: 31.192 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 05:42:26,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 50.188 -33735 5500.7 -39235 -39235 0.00032383 0.0002143 0.00053336 3.3157e+05 2024-05-09 05:43:00,454 INFO [main.py:798]
{rank 0/128} MD step = 230500 step time: 00:00:00.284203 Performance: 31.194 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 05:43:12,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 49.878 -33736 5466.7 -39203 -39203 0.00015239 0.00034288 0.00026668 3.3174e+05 2024-05-09 05:43:50,399 INFO [main.py:798]
{rank 0/128} MD step = 230600 step time: 00:00:00.296639 Performance: 31.196 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 05:43:59,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 50.345 -33775 5517.9 -39293 -39293 0.0002524 0.00022858 0.00018096 3.3189e+05 2024-05-09 05:44:38,522 INFO [main.py:798]
{rank 0/128} MD step = 230700 step time: 00:00:00.314517 Performance: 31.198 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 05:44:49,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 49.641 -33724 5440.7 -39165 -39165 0.00015239 0.00011429 0.00037145 3.3206e+05 2024-05-09 05:45:25,317 INFO [main.py:798]
{rank 0/128} MD step = 230800 step time: 00:00:00.297804 Performance: 31.200 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:45:40,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 49.77 -33802 5454.8 -39257 -39257 0.00028573 0.00020954 0.00017144 3.3219e+05 2024-05-09 05:46:14,657 INFO [main.py:798]
{rank 0/128} MD step = 230900 step time: 00:00:00.282831 Performance: 31.201 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:46:25,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 49.438 -33822 5418.4 -39240 -39240 0 0.00023811 0.0003143 3.3235e+05 2024-05-09 05:47:05,008 INFO [main.py:798]
{rank 0/128} MD step = 231000 step time: 00:00:00.320128 Performance: 31.202 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:47:16,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 49.628 -33777 5439.2 -39216 -39216 0.00010477 0.00026668 0.00027621 3.3252e+05 2024-05-09 05:47:54,032 INFO [main.py:798]
{rank 0/128} MD step = 231100 step time: 00:00:00.354848 Performance: 31.204 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:48:07,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 49.987 -33869 5478.7 -39348 -39348 0.00013334 0.00015239 0.00036193 3.3264e+05 2024-05-09 05:48:40,007 INFO [main.py:798]
{rank 0/128} MD step = 231200 step time: 00:00:00.317830 Performance: 31.206 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:48:52,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 49.51 -33869 5426.4 -39296 -39296 0.00017144 0.00020954 0.00028097 3.3281e+05 2024-05-09 05:49:30,638 INFO [main.py:798]
{rank 0/128} MD step = 231300 step time: 00:00:00.343334 Performance: 31.207 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:49:42,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 50.602 -33819 5546 -39365 -39365 7.6195e-05 0.00027621 0.00028573 3.3296e+05 2024-05-09 05:50:16,069 INFO [main.py:798]
{rank 0/128} MD step = 231400 step time: 00:00:00.354638 Performance: 31.210 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:50:28,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 50.08 -33861 5488.8 -39350 -39350 9.0481e-05 0.0002524 0.00022858 3.3312e+05 2024-05-09 05:51:03,934 INFO [main.py:798]
{rank 0/128} MD step = 231500 step time: 00:00:00.307672 Performance: 31.212 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:51:15,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 49.988 -33927 5478.7 -39405 -39405 -4.286e-05 0.00025716 0.0003905 3.3329e+05 2024-05-09 05:51:52,480 INFO [main.py:798]
{rank 0/128} MD step = 231600 step time: 00:00:00.342725 Performance: 31.213 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:52:07,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 49.95 -33881 5474.6 -39355 -39355 7.6195e-05 0.00028573 0.00043812 3.3348e+05 2024-05-09 05:52:42,126 INFO [main.py:798]
{rank 0/128} MD step = 231700 step time: 00:00:00.417016 Performance: 31.215 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 05:52:54,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 50.096 -33794 5490.5 -39284 -39284 -2.8573e-05 0.00030478 0.00034288 3.3362e+05 2024-05-09 05:53:30,182 INFO [main.py:798]
{rank 0/128} MD step = 231800 step time: 00:00:00.300144 Performance: 31.216 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:53:41,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 49.83 -33854 5461.4 -39315 -39315 0.00019049 0.00024763 0.00033811 3.3377e+05 2024-05-09 05:54:17,375 INFO [main.py:798]
{rank 0/128} MD step = 231900 step time: 00:00:00.347375 Performance: 31.218 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:54:38,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 50.945 -33760 5583.7 -39343 -39343 0.00026668 0.00019049 0.00029049 3.3391e+05 2024-05-09 05:55:13,451 INFO [main.py:798]
{rank 0/128} MD step = 232000 step time: 00:00:00.306729 Performance: 31.218 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:55:25,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 49.795 -33923 5457.6 -39380 -39380 0.00012382 0.00022858 0.00026668 3.3408e+05 2024-05-09 05:56:02,591 INFO [main.py:798]
{rank 0/128} MD step = 232100 step time: 00:00:00.299097 Performance: 31.220 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:56:13,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 48.999 -33888 5370.4 -39258 -39258 1.9049e-05 0.00022858 0.00037145 3.3423e+05 2024-05-09 05:56:50,635 INFO [main.py:798]
{rank 0/128} MD step = 232200 step time: 00:00:00.340913 Performance: 31.222 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:57:00,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 49.994 -33725 5479.4 -39205 -39205 0.00015715 0.00021906 0.00020954 3.344e+05 2024-05-09 05:57:35,019 INFO [main.py:798]
{rank 0/128} MD step = 232300 step time: 00:00:00.361131 Performance: 31.224 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:57:45,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 48.923 -34001 5362.1 -39363 -39363 0.00018096 0.00014287 0.00029525 3.3452e+05 2024-05-09 05:58:21,450 INFO [main.py:798]
{rank 0/128} MD step = 232400 step time: 00:00:00.325259 Performance: 31.226 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:58:33,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 50.701 -33733 5556.9 -39290 -39290 0.00014287 0.00019049 0.00026668 3.3471e+05 2024-05-09 05:59:08,817 INFO [main.py:798]
{rank 0/128} MD step = 232500 step time: 00:00:00.376568 Performance: 31.228 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 05:59:22,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 50.527 -33621 5537.8 -39159 -39159 0.00012382 0.00023811 0.00040002 3.3488e+05 2024-05-09 05:59:57,507 INFO [main.py:798]
{rank 0/128} MD step = 232600 step time: 00:00:00.365686 Performance: 31.230 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-09 06:00:09,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 50.088 -33751 5489.7 -39240 -39240 0.00010477 0.00029525 0.00034288 3.3503e+05 2024-05-09 06:00:43,456 INFO [main.py:798]
{rank 0/128} MD step = 232700 step time: 00:00:00.344978 Performance: 31.232 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-09 06:00:56,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 49.642 -33813 5440.9 -39254 -39254 0.00013334 0.00023811 0.00029525 3.3518e+05 2024-05-09 06:01:31,765 INFO [main.py:798]
{rank 0/128} MD step = 232800 step time: 00:00:00.370083 Performance: 31.234 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:01:51,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 50.251 -33803 5507.6 -39310 -39310 0.00024763 0.00022858 0.00026668 3.3531e+05 2024-05-09 06:02:25,634 INFO [main.py:798]
{rank 0/128} MD step = 232900 step time: 00:00:00.327622 Performance: 31.234 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:02:36,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 50.064 -33757 5487.1 -39244 -39244 9.0481e-05 0.0001762 0.00045717 3.3545e+05 2024-05-09 06:03:19,201 INFO [main.py:798]
{rank 0/128} MD step = 233000 step time: 00:00:00.387218 Performance: 31.235 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:03:31,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 50.122 -33796 5493.5 -39290 -39290 0.00010715 0.00025716 0.00041907 3.3563e+05 2024-05-09 06:04:06,002 INFO [main.py:798]
{rank 0/128} MD step = 233100 step time: 00:00:00.348416 Performance: 31.237 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:04:20,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 49.814 -33916 5459.7 -39375 -39375 -7.6195e-05 0.00024763 0.00021906 3.3576e+05 2024-05-09 06:04:59,011 INFO [main.py:798]
{rank 0/128} MD step = 233200 step time: 00:00:00.279677 Performance: 31.237 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:05:10,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 50.157 -33859 5497.3 -39356 -39356 0.00011429 0.0003143 0.00026668 3.3588e+05 2024-05-09 06:05:45,164 INFO [main.py:798]
{rank 0/128} MD step = 233300 step time: 00:00:00.375965 Performance: 31.240 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:05:53,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 50.014 -33786 5481.6 -39268 -39268 0.00016191 0.00024763 0.00034288 3.3605e+05 2024-05-09 06:06:31,201 INFO [main.py:798]
{rank 0/128} MD step = 233400 step time: 00:00:00.333643 Performance: 31.242 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:06:44,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 49.68 -33767 5445 -39212 -39212 0.00020954 0.00030478 0.00025716 3.362e+05 2024-05-09 06:07:21,891 INFO [main.py:798]
{rank 0/128} MD step = 233500 step time: 00:00:00.355630 Performance: 31.243 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:07:32,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 49.402 -33834 5414.5 -39249 -39249 0.00020954 0.00021906 0.00051431 3.3636e+05 2024-05-09 06:08:07,454 INFO [main.py:798]
{rank 0/128} MD step = 233600 step time: 00:00:00.402262 Performance: 31.245 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:08:19,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 49.688 -33857 5445.9 -39303 -39303 3.8097e-05 0.00022858 0.00038574 3.3651e+05 2024-05-09 06:08:53,746 INFO [main.py:798]
{rank 0/128} MD step = 233700 step time: 00:00:00.314739 Performance: 31.247 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:09:05,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 50.035 -33741 5483.9 -39225 -39225 0.00015239 0.00026668 0.00027621 3.3668e+05 2024-05-09 06:09:42,637 INFO [main.py:798]
{rank 0/128} MD step = 233800 step time: 00:00:00.338487 Performance: 31.249 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 06:09:51,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 50.108 -33794 5491.9 -39286 -39286 0.00015239 0.00030478 0.00041907 3.3685e+05 2024-05-09 06:10:27,473 INFO [main.py:798]
{rank 0/128} MD step = 233900 step time: 00:00:00.383975 Performance: 31.251 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:10:38,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 51.148 -33726 5605.9 -39332 -39332 0.00019049 0.00022858 0.00050479 3.3697e+05 2024-05-09 06:11:12,165 INFO [main.py:798]
{rank 0/128} MD step = 234000 step time: 00:00:00.368338 Performance: 31.254 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:11:23,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 50.772 -33806 5564.7 -39371 -39371 0.00015239 0.00020954 0.00032383 3.3713e+05 2024-05-09 06:11:58,889 INFO [main.py:798]
{rank 0/128} MD step = 234100 step time: 00:00:00.320042 Performance: 31.256 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:12:10,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 49.452 -33935 5420 -39355 -39355 0.0002524 0.00019049 0.00023811 3.3725e+05 2024-05-09 06:12:46,078 INFO [main.py:798]
{rank 0/128} MD step = 234200 step time: 00:00:00.365152 Performance: 31.258 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:12:56,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 49.663 -33858 5443.1 -39301 -39301 0.00011429 0.00011429 0.00019049 3.3741e+05 2024-05-09 06:13:34,295 INFO [main.py:798]
{rank 0/128} MD step = 234300 step time: 00:00:00.358488 Performance: 31.260 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:13:45,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 49.919 -33848 5471.2 -39319 -39319 0.00013096 0.00026668 0.00045717 3.3757e+05 2024-05-09 06:14:18,735 INFO [main.py:798]
{rank 0/128} MD step = 234400 step time: 00:00:00.363613 Performance: 31.262 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:14:29,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 49.745 -33936 5452.1 -39388 -39388 0.00011429 0.00017144 0.00036193 3.3772e+05 2024-05-09 06:15:03,475 INFO [main.py:798]
{rank 0/128} MD step = 234500 step time: 00:00:00.333886 Performance: 31.265 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:15:14,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 49.844 -33842 5462.9 -39305 -39305 0.00011429 0.00029525 0.00030478 3.3791e+05 2024-05-09 06:15:49,105 INFO [main.py:798]
{rank 0/128} MD step = 234600 step time: 00:00:00.308708 Performance: 31.267 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 06:16:00,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 50.346 -33695 5518 -39213 -39213 0.00018096 0.00030478 0.00032383 3.3808e+05 2024-05-09 06:16:38,124 INFO [main.py:798]
{rank 0/128} MD step = 234700 step time: 00:00:00.342946 Performance: 31.269 ns/day 0.768 hours/ns 1.810 steps/s 2024-05-09 06:16:55,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 50.256 -33765 5508.1 -39273 -39273 0.00015239 0.00028573 0.00026668 3.3824e+05 2024-05-09 06:17:30,180 INFO [main.py:798]
{rank 0/128} MD step = 234800 step time: 00:00:00.397700 Performance: 31.270 ns/day 0.768 hours/ns 1.810 steps/s 2024-05-09 06:17:40,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 50.141 -33806 5495.5 -39301 -39301 0.0001762 0.00019049 0.00040955 3.3838e+05 2024-05-09 06:18:12,127 INFO [main.py:798]
{rank 0/128} MD step = 234900 step time: 00:00:00.345356 Performance: 31.273 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:18:24,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 49.531 -33814 5428.7 -39243 -39243 0.00015239 0.00022858 0.00047622 3.3855e+05 2024-05-09 06:19:00,159 INFO [main.py:798]
{rank 0/128} MD step = 235000 step time: 00:00:00.335207 Performance: 31.274 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:19:11,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 50.496 -33752 5534.4 -39286 -39286 0.00026668 0.00036193 0.00038097 3.3869e+05 2024-05-09 06:19:45,772 INFO [main.py:798]
{rank 0/128} MD step = 235100 step time: 00:00:00.393674 Performance: 31.277 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:19:56,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 49.571 -33912 5433 -39345 -39345 6.667e-05 0.00020954 0.00029525 3.3881e+05 2024-05-09 06:20:36,462 INFO [main.py:798]
{rank 0/128} MD step = 235200 step time: 00:00:00.358731 Performance: 31.278 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:20:46,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 50.464 -33794 5530.9 -39325 -39325 0 0.00021906 0.00046669 3.3895e+05 2024-05-09 06:21:20,877 INFO [main.py:798]
{rank 0/128} MD step = 235300 step time: 00:00:00.367345 Performance: 31.281 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:21:32,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 50.356 -33816 5519 -39335 -39335 1.9049e-05 0.00030478 0.00027621 3.3911e+05 2024-05-09 06:22:06,174 INFO [main.py:798]
{rank 0/128} MD step = 235400 step time: 00:00:00.356014 Performance: 31.283 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:22:21,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 49.243 -34018 5397.1 -39415 -39415 0.00015239 0.00010477 0.00038097 3.3927e+05 2024-05-09 06:23:00,841 INFO [main.py:798]
{rank 0/128} MD step = 235500 step time: 00:00:00.367712 Performance: 31.283 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 06:23:12,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 50.389 -33872 5522.7 -39394 -39394 7.6195e-05 0.00017144 0.00026668 3.3944e+05 2024-05-09 06:23:45,512 INFO [main.py:798]
{rank 0/128} MD step = 235600 step time: 00:00:00.395645 Performance: 31.286 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:23:56,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 50.01 -33827 5481.2 -39308 -39308 0.00010477 0.00011429 0.00049527 3.3962e+05 2024-05-09 06:24:28,784 INFO [main.py:798]
{rank 0/128} MD step = 235700 step time: 00:00:00.339327 Performance: 31.288 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:24:45,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 49.91 -33771 5470.2 -39241 -39241 0.00016191 0.00032383 0.00028573 3.3979e+05 2024-05-09 06:25:18,392 INFO [main.py:798]
{rank 0/128} MD step = 235800 step time: 00:00:00.358956 Performance: 31.290 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:25:32,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 50.607 -33809 5546.6 -39356 -39356 0.00010953 0.00011429 0.00043812 3.3991e+05 2024-05-09 06:26:06,056 INFO [main.py:798]
{rank 0/128} MD step = 235900 step time: 00:00:00.316272 Performance: 31.292 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:26:17,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 49.592 -33866 5435.4 -39301 -39301 0.00019049 0.00019049 0.00022382 3.4007e+05 2024-05-09 06:26:51,510 INFO [main.py:798]
{rank 0/128} MD step = 236000 step time: 00:00:00.344046 Performance: 31.294 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:27:02,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 49.876 -33852 5466.4 -39318 -39318 0.00027621 0.00026668 0.00034288 3.4024e+05 2024-05-09 06:27:36,965 INFO [main.py:798]
{rank 0/128} MD step = 236100 step time: 00:00:00.345880 Performance: 31.296 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:27:48,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 49.76 -33842 5453.8 -39295 -39295 0.00020954 0.00022858 0.0003143 3.4038e+05 2024-05-09 06:28:23,457 INFO [main.py:798]
{rank 0/128} MD step = 236200 step time: 00:00:00.324621 Performance: 31.298 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:28:35,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 50.263 -33823 5508.9 -39331 -39331 0.00030478 0.00030478 0.00022858 3.4053e+05 2024-05-09 06:29:12,944 INFO [main.py:798]
{rank 0/128} MD step = 236300 step time: 00:00:00.349076 Performance: 31.300 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:29:25,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 50.642 -33774 5550.4 -39325 -39325 0.00019049 0.00015239 0.00038097 3.4069e+05 2024-05-09 06:30:01,135 INFO [main.py:798]
{rank 0/128} MD step = 236400 step time: 00:00:00.331535 Performance: 31.301 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:30:13,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 50.292 -33752 5512.1 -39264 -39264 8.5719e-05 0.00030478 0.00030478 3.4084e+05 2024-05-09 06:30:52,186 INFO [main.py:798]
{rank 0/128} MD step = 236500 step time: 00:00:00.338350 Performance: 31.302 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:31:13,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 50.318 -33714 5514.9 -39229 -39229 0.00015239 0.00021906 0.00043812 3.4099e+05 2024-05-09 06:31:47,861 INFO [main.py:798]
{rank 0/128} MD step = 236600 step time: 00:00:00.375074 Performance: 31.302 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:32:20,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 49.526 -33776 5428.2 -39205 -39205 -1.9049e-05 0.00025716 0.00041907 3.4116e+05 2024-05-09 06:32:55,943 INFO [main.py:798]
{rank 0/128} MD step = 236700 step time: 00:00:00.383625 Performance: 31.299 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:33:06,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 50.251 -33783 5507.6 -39291 -39291 0.00022858 7.6195e-05 0.00024763 3.413e+05 2024-05-09 06:33:40,741 INFO [main.py:798]
{rank 0/128} MD step = 236800 step time: 00:00:00.406968 Performance: 31.302 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 06:33:51,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 50.365 -33739 5520 -39259 -39259 0.00022858 0.00030478 0.0005286 3.4146e+05 2024-05-09 06:34:25,370 INFO [main.py:798]
{rank 0/128} MD step = 236900 step time: 00:00:00.339552 Performance: 31.304 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 06:34:38,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 49.611 -33787 5437.4 -39224 -39224 0.00016191 0.00015239 0.00043812 3.4163e+05 2024-05-09 06:35:10,248 INFO [main.py:798]
{rank 0/128} MD step = 237000 step time: 00:00:00.315527 Performance: 31.307 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 06:35:25,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 50.455 -33742 5530 -39272 -39272 0.00023811 0.00016191 0.0003143 3.4179e+05 2024-05-09 06:35:59,392 INFO [main.py:798]
{rank 0/128} MD step = 237100 step time: 00:00:00.367375 Performance: 31.308 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 06:36:10,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 49.81 -33871 5459.2 -39330 -39330 0.00011429 0.00023811 0.00033335 3.4192e+05 2024-05-09 06:36:45,765 INFO [main.py:798]
{rank 0/128} MD step = 237200 step time: 00:00:00.403978 Performance: 31.310 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 06:36:59,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 50.894 -33706 5578 -39284 -39284 4.7622e-06 0.00012382 0.0003143 3.421e+05 2024-05-09 06:37:32,843 INFO [main.py:798]
{rank 0/128} MD step = 237300 step time: 00:00:00.382762 Performance: 31.312 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:37:51,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 49.119 -33959 5383.5 -39342 -39342 0.00014048 0.00032383 0.00030954 3.4225e+05 2024-05-09 06:38:23,987 INFO [main.py:798]
{rank 0/128} MD step = 237400 step time: 00:00:00.392734 Performance: 31.313 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:38:36,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 50.247 -33794 5507.1 -39301 -39301 -0.00014763 0.00014287 0.00041907 3.4242e+05 2024-05-09 06:39:18,071 INFO [main.py:798]
{rank 0/128} MD step = 237500 step time: 00:00:00.355997 Performance: 31.313 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:39:28,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 48.804 -33934 5349 -39283 -39283 0.00016191 0.00030478 0.00023811 3.4256e+05 2024-05-09 06:40:12,113 INFO [main.py:798]
{rank 0/128} MD step = 237600 step time: 00:00:00.324070 Performance: 31.314 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:40:23,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 49.953 -33873 5474.9 -39348 -39348 0 0.00030478 0.00038097 3.4271e+05 2024-05-09 06:40:58,259 INFO [main.py:798]
{rank 0/128} MD step = 237700 step time: 00:00:00.404437 Performance: 31.316 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:41:19,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 49.164 -33834 5388.4 -39223 -39223 7.6195e-05 0.00022858 0.00036193 3.429e+05 2024-05-09 06:41:54,728 INFO [main.py:798]
{rank 0/128} MD step = 237800 step time: 00:00:00.372587 Performance: 31.316 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:42:06,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 50.256 -33868 5508.1 -39377 -39377 -6.667e-05 0.00024763 0.0003524 3.4301e+05 2024-05-09 06:42:37,476 INFO [main.py:798]
{rank 0/128} MD step = 237900 step time: 00:00:00.364214 Performance: 31.319 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 06:42:49,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 50.044 -33766 5484.9 -39251 -39251 0.00016191 0.00013334 0.00038097 3.4318e+05 2024-05-09 06:43:25,541 INFO [main.py:798]
{rank 0/128} MD step = 238000 step time: 00:00:00.359534 Performance: 31.320 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:43:37,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 49.796 -33775 5457.7 -39232 -39232 0.00024763 0.00027621 0.00022858 3.4333e+05 2024-05-09 06:44:15,714 INFO [main.py:798]
{rank 0/128} MD step = 238100 step time: 00:00:00.333152 Performance: 31.321 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:44:26,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 50.293 -33804 5512.2 -39316 -39316 0.00020954 0.00019049 0.00027144 3.4349e+05 2024-05-09 06:45:02,591 INFO [main.py:798]
{rank 0/128} MD step = 238200 step time: 00:00:00.387565 Performance: 31.323 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:45:14,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 50.718 -33857 5558.7 -39416 -39416 0.00017144 0.00028573 0.00030478 3.4362e+05 2024-05-09 06:45:49,930 INFO [main.py:798]
{rank 0/128} MD step = 238300 step time: 00:00:00.411622 Performance: 31.325 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:45:59,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 50.16 -33829 5497.6 -39327 -39327 0.00012858 0.00022858 0.00025716 3.438e+05 2024-05-09 06:46:32,550 INFO [main.py:798]
{rank 0/128} MD step = 238400 step time: 00:00:00.334196 Performance: 31.328 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:46:43,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 49.665 -33881 5443.4 -39324 -39324 3.3335e-05 0.00022858 0.00038097 3.4392e+05 2024-05-09 06:47:19,229 INFO [main.py:798]
{rank 0/128} MD step = 238500 step time: 00:00:00.366132 Performance: 31.330 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:47:31,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 49.228 -33793 5395.4 -39189 -39189 0.00018096 0.00019049 0.0004905 3.441e+05 2024-05-09 06:48:06,595 INFO [main.py:798]
{rank 0/128} MD step = 238600 step time: 00:00:00.355598 Performance: 31.332 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:48:25,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 49.799 -33763 5458 -39221 -39221 0.00016191 0.00019049 0.00024763 3.4422e+05 2024-05-09 06:48:56,802 INFO [main.py:798]
{rank 0/128} MD step = 238700 step time: 00:00:00.306794 Performance: 31.333 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:49:06,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 49.584 -33814 5434.5 -39249 -39249 0.00022858 0.00012382 0.00027621 3.4438e+05 2024-05-09 06:49:43,474 INFO [main.py:798]
{rank 0/128} MD step = 238800 step time: 00:00:00.362257 Performance: 31.335 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:49:55,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 49.626 -33817 5439.1 -39256 -39256 0.00015239 0.00015239 0.00030478 3.4457e+05 2024-05-09 06:50:37,375 INFO [main.py:798]
{rank 0/128} MD step = 238900 step time: 00:00:00.374784 Performance: 31.336 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 06:50:48,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 49.427 -33850 5417.3 -39268 -39268 0.00011429 0.00015239 0.00015239 3.4473e+05 2024-05-09 06:51:24,955 INFO [main.py:798]
{rank 0/128} MD step = 239000 step time: 00:00:00.341468 Performance: 31.337 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:51:37,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 49.657 -33813 5442.4 -39255 -39255 0.00015239 0.00017144 0.00019049 3.4488e+05 2024-05-09 06:52:13,470 INFO [main.py:798]
{rank 0/128} MD step = 239100 step time: 00:00:00.342148 Performance: 31.339 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:52:25,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 49.779 -33828 5455.8 -39284 -39284 0.00019049 0.00020001 0.00028573 3.4505e+05 2024-05-09 06:52:59,424 INFO [main.py:798]
{rank 0/128} MD step = 239200 step time: 00:00:00.303912 Performance: 31.341 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:53:10,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 50.322 -33732 5515.3 -39248 -39248 -9.5243e-06 0.00011429 0.00038097 3.4519e+05 2024-05-09 06:53:47,482 INFO [main.py:798]
{rank 0/128} MD step = 239300 step time: 00:00:00.321942 Performance: 31.343 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:54:00,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 50.604 -33740 5546.2 -39286 -39286 6.667e-05 0.00021906 0.00015239 3.4536e+05 2024-05-09 06:54:32,740 INFO [main.py:798]
{rank 0/128} MD step = 239400 step time: 00:00:00.339658 Performance: 31.345 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:54:43,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 49.783 -33835 5456.3 -39291 -39291 -0.00015239 0.00024763 0.00026668 3.455e+05 2024-05-09 06:55:20,209 INFO [main.py:798]
{rank 0/128} MD step = 239500 step time: 00:00:00.307790 Performance: 31.347 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:55:30,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 49.744 -33850 5452 -39302 -39302 3.8097e-05 9.5243e-05 0.00044764 3.4567e+05 2024-05-09 06:56:06,654 INFO [main.py:798]
{rank 0/128} MD step = 239600 step time: 00:00:00.347674 Performance: 31.349 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:56:25,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 50.458 -33770 5530.3 -39300 -39300 0.00014287 0.00025716 0.00026192 3.4583e+05 2024-05-09 06:57:00,563 INFO [main.py:798]
{rank 0/128} MD step = 239700 step time: 00:00:00.331710 Performance: 31.349 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:57:11,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 50.204 -33702 5502.4 -39205 -39205 -0.00011429 0.00020001 0.00022858 3.4603e+05 2024-05-09 06:57:46,453 INFO [main.py:798]
{rank 0/128} MD step = 239800 step time: 00:00:00.371008 Performance: 31.352 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 06:57:57,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 49.876 -33894 5466.4 -39360 -39360 0.00016191 0.00016191 0.00019049 3.4616e+05 2024-05-09 06:58:31,776 INFO [main.py:798]
{rank 0/128} MD step = 239900 step time: 00:00:00.358866 Performance: 31.354 ns/day 0.765 hours/ns 1.814 steps/s 2024-05-09 06:58:42,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 50.664 -33714 5552.8 -39267 -39267 0.00026668 0.00026668 0.00030478 3.4632e+05 2024-05-09 06:59:15,392 INFO [main.py:798]
{rank 0/128} MD step = 240000 step time: 00:00:00.316312 Performance: 31.357 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 06:59:26,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 49.728 -33897 5450.3 -39347 -39347 0.0001762 2.8573e-05 0.00026668 3.4647e+05 2024-05-09 07:00:02,442 INFO [main.py:798]
{rank 0/128} MD step = 240100 step time: 00:00:00.288471 Performance: 31.359 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:00:13,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 49.539 -33879 5429.6 -39308 -39308 -3.8097e-05 0.00018096 0.00038097 3.4659e+05 2024-05-09 07:00:51,825 INFO [main.py:798]
{rank 0/128} MD step = 240200 step time: 00:00:00.364302 Performance: 31.360 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:01:03,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 49.834 -33802 5461.9 -39264 -39264 7.6195e-05 0.00026668 0.00040002 3.4674e+05 2024-05-09 07:01:38,860 INFO [main.py:798]
{rank 0/128} MD step = 240300 step time: 00:00:00.361141 Performance: 31.362 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:01:49,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 49.992 -33770 5479.2 -39249 -39249 0.0002143 0.00028573 0.00030478 3.4692e+05 2024-05-09 07:02:20,913 INFO [main.py:798]
{rank 0/128} MD step = 240400 step time: 00:00:00.353129 Performance: 31.365 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:02:36,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 50.093 -33754 5490.3 -39244 -39244 0.00016191 8.5719e-05 0.0003524 3.4706e+05 2024-05-09 07:03:09,136 INFO [main.py:798]
{rank 0/128} MD step = 240500 step time: 00:00:00.373296 Performance: 31.367 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:03:19,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 49.379 -33828 5412 -39240 -39240 0.00026668 0.00023811 0.00049527 3.4723e+05 2024-05-09 07:03:55,305 INFO [main.py:798]
{rank 0/128} MD step = 240600 step time: 00:00:00.334260 Performance: 31.369 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:04:08,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 49.621 -33874 5438.6 -39312 -39312 0.00013334 0.00013334 0.00028335 3.4739e+05 2024-05-09 07:04:41,040 INFO [main.py:798]
{rank 0/128} MD step = 240700 step time: 00:00:00.371493 Performance: 31.371 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 07:04:52,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 50.151 -33797 5496.6 -39294 -39294 7.6195e-05 0.00023335 0.00024763 3.4751e+05 2024-05-09 07:05:24,331 INFO [main.py:798]
{rank 0/128} MD step = 240800 step time: 00:00:00.363847 Performance: 31.374 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:05:35,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 50.723 -33733 5559.3 -39292 -39292 0.00015715 0.00027144 0.00040002 3.4763e+05 2024-05-09 07:06:09,002 INFO [main.py:798]
{rank 0/128} MD step = 240900 step time: 00:00:00.324936 Performance: 31.376 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:06:20,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 49.165 -33937 5388.5 -39326 -39326 -3.8097e-05 0.00020954 0.0003143 3.4779e+05 2024-05-09 07:06:55,604 INFO [main.py:798]
{rank 0/128} MD step = 241000 step time: 00:00:00.341100 Performance: 31.378 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:07:06,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 49.637 -34002 5440.3 -39442 -39442 0.00017144 0.00018096 0.00026668 3.4792e+05 2024-05-09 07:07:41,545 INFO [main.py:798]
{rank 0/128} MD step = 241100 step time: 00:00:00.409466 Performance: 31.380 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:07:52,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 49.936 -33856 5473.1 -39330 -39330 6.1908e-05 0.00034288 0.00038097 3.4809e+05 2024-05-09 07:08:27,838 INFO [main.py:798]
{rank 0/128} MD step = 241200 step time: 00:00:00.418044 Performance: 31.382 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:08:38,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 49.771 -33789 5454.9 -39244 -39244 0.00024763 0.00030478 0.00030478 3.4824e+05 2024-05-09 07:09:11,179 INFO [main.py:798]
{rank 0/128} MD step = 241300 step time: 00:00:00.370193 Performance: 31.385 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:09:22,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 50.229 -33851 5505.2 -39357 -39357 0.00020954 0.00020001 0.00032383 3.484e+05 2024-05-09 07:09:55,074 INFO [main.py:798]
{rank 0/128} MD step = 241400 step time: 00:00:00.319472 Performance: 31.388 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 07:10:06,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 50.126 -33807 5493.8 -39301 -39301 -0.00010477 0.00011429 0.00049527 3.4854e+05 2024-05-09 07:10:38,223 INFO [main.py:798]
{rank 0/128} MD step = 241500 step time: 00:00:00.287163 Performance: 31.391 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-09 07:10:49,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 49.988 -33908 5478.7 -39387 -39387 0.00018096 0.00020001 0.00016191 3.487e+05 2024-05-09 07:11:22,769 INFO [main.py:798]
{rank 0/128} MD step = 241600 step time: 00:00:00.319283 Performance: 31.393 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-09 07:11:38,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 49.66 -33880 5442.8 -39323 -39323 0 0.00027144 0.00040002 3.4884e+05 2024-05-09 07:12:11,748 INFO [main.py:798]
{rank 0/128} MD step = 241700 step time: 00:00:00.339888 Performance: 31.394 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:12:22,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 50.021 -33855 5482.3 -39338 -39338 7.6195e-05 0.00020954 0.00038097 3.49e+05 2024-05-09 07:12:57,259 INFO [main.py:798]
{rank 0/128} MD step = 241800 step time: 00:00:00.434674 Performance: 31.397 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:13:08,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 50.026 -33942 5482.9 -39424 -39424 0.00011429 0.00026668 0.00032383 3.4915e+05 2024-05-09 07:13:53,268 INFO [main.py:798]
{rank 0/128} MD step = 241900 step time: 00:00:00.318666 Performance: 31.396 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:14:03,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 50.159 -33978 5497.5 -39476 -39476 0.00019049 8.5719e-05 0.00040002 3.4929e+05 2024-05-09 07:14:40,477 INFO [main.py:798]
{rank 0/128} MD step = 242000 step time: 00:00:00.361587 Performance: 31.398 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:14:50,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 50.697 -33784 5556.5 -39341 -39341 0.00015239 0.00011429 0.00030478 3.4946e+05 2024-05-09 07:15:21,436 INFO [main.py:798]
{rank 0/128} MD step = 242100 step time: 00:00:00.285237 Performance: 31.402 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:15:37,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 50.209 -33900 5502.9 -39403 -39403 0.00025716 0.00025716 0.00036193 3.4961e+05 2024-05-09 07:16:11,423 INFO [main.py:798]
{rank 0/128} MD step = 242200 step time: 00:00:00.378367 Performance: 31.403 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:16:22,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 50.258 -33839 5508.4 -39347 -39347 9.5243e-05 8.5719e-05 0.00022858 3.4976e+05 2024-05-09 07:16:54,106 INFO [main.py:798]
{rank 0/128} MD step = 242300 step time: 00:00:00.322413 Performance: 31.406 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 07:17:06,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 49.259 -33702 5398.9 -39101 -39101 9.5243e-05 0.00015239 0.00020954 3.4996e+05 2024-05-09 07:17:41,726 INFO [main.py:798]
{rank 0/128} MD step = 242400 step time: 00:00:00.277069 Performance: 31.407 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:17:54,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 49.619 -33815 5438.3 -39253 -39253 0.00019049 0.00026668 0.00039526 3.5009e+05 2024-05-09 07:18:30,984 INFO [main.py:798]
{rank 0/128} MD step = 242500 step time: 00:00:00.366514 Performance: 31.409 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:18:43,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 50.405 -33737 5524.4 -39262 -39262 0.00018096 9.5243e-05 0.00049527 3.5023e+05 2024-05-09 07:19:16,196 INFO [main.py:798]
{rank 0/128} MD step = 242600 step time: 00:00:00.328254 Performance: 31.411 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:19:31,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 49.832 -33898 5461.7 -39360 -39360 0.00015239 0.00028573 0.0004286 3.5037e+05 2024-05-09 07:20:07,993 INFO [main.py:798]
{rank 0/128} MD step = 242700 step time: 00:00:00.329544 Performance: 31.412 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:20:18,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 50.086 -33725 5489.5 -39214 -39214 1.9049e-05 0.00014287 0.00041907 3.5054e+05 2024-05-09 07:20:56,153 INFO [main.py:798]
{rank 0/128} MD step = 242800 step time: 00:00:00.338741 Performance: 31.414 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:21:08,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 49.705 -33875 5447.7 -39323 -39323 0.00024763 0.0003524 0.00048098 3.5068e+05 2024-05-09 07:21:43,731 INFO [main.py:798]
{rank 0/128} MD step = 242900 step time: 00:00:00.310209 Performance: 31.415 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:21:55,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 50.49 -33737 5533.8 -39270 -39270 0.00023811 0.00019049 0.00026668 3.5083e+05 2024-05-09 07:22:31,539 INFO [main.py:798]
{rank 0/128} MD step = 243000 step time: 00:00:00.323659 Performance: 31.417 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:22:42,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 50.339 -33762 5517.2 -39279 -39279 0.00015239 9.5243e-05 0.00040002 3.5099e+05 2024-05-09 07:23:24,191 INFO [main.py:798]
{rank 0/128} MD step = 243100 step time: 00:00:00.389353 Performance: 31.417 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:23:35,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 50.088 -33714 5489.7 -39204 -39204 0.00015239 -3.8097e-05 0.00023335 3.5117e+05 2024-05-09 07:24:12,086 INFO [main.py:798]
{rank 0/128} MD step = 243200 step time: 00:00:00.343034 Performance: 31.419 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:24:24,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 49.359 -33906 5409.8 -39316 -39316 2.8573e-05 0.00021906 0.00024763 3.513e+05 2024-05-09 07:25:00,826 INFO [main.py:798]
{rank 0/128} MD step = 243300 step time: 00:00:00.337400 Performance: 31.421 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:25:13,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 49.214 -33833 5393.9 -39227 -39227 0.00030478 0.00013334 0.00028573 3.5148e+05 2024-05-09 07:25:49,560 INFO [main.py:798]
{rank 0/128} MD step = 243400 step time: 00:00:00.383235 Performance: 31.422 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 07:26:02,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 50.936 -33759 5582.7 -39342 -39342 0.0002524 7.6195e-05 0.00018096 3.5162e+05 2024-05-09 07:26:32,073 INFO [main.py:798]
{rank 0/128} MD step = 243500 step time: 00:00:00.301762 Performance: 31.425 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:26:45,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 50.293 -33832 5512.1 -39344 -39344 7.6195e-05 0.00024763 0.0002524 3.5177e+05 2024-05-09 07:27:20,024 INFO [main.py:798]
{rank 0/128} MD step = 243600 step time: 00:00:00.362885 Performance: 31.427 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:27:32,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 50.294 -33833 5512.3 -39345 -39345 7.6195e-05 0.00013334 0.0004286 3.5193e+05 2024-05-09 07:28:08,292 INFO [main.py:798]
{rank 0/128} MD step = 243700 step time: 00:00:00.363435 Performance: 31.428 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:28:19,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 51.073 -33732 5597.6 -39330 -39330 0.00015239 0.00015239 0.0003905 3.5207e+05 2024-05-09 07:28:56,776 INFO [main.py:798]
{rank 0/128} MD step = 243800 step time: 00:00:00.345959 Performance: 31.430 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:29:08,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 50.891 -33772 5577.7 -39350 -39350 0.00026668 0.00014287 0.00034288 3.5221e+05 2024-05-09 07:29:44,873 INFO [main.py:798]
{rank 0/128} MD step = 243900 step time: 00:00:00.374107 Performance: 31.431 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:29:57,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 49.824 -33916 5460.8 -39377 -39377 0.00015239 0.00020001 0.00025716 3.5236e+05 2024-05-09 07:30:31,973 INFO [main.py:798]
{rank 0/128} MD step = 244000 step time: 00:00:00.300999 Performance: 31.433 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 07:30:43,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 50.545 -33735 5539.8 -39275 -39275 0.0001762 0.00015239 0.00014287 3.5251e+05 2024-05-09 07:31:18,796 INFO [main.py:798]
{rank 0/128} MD step = 244100 step time: 00:00:00.323066 Performance: 31.435 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 07:31:29,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 49.887 -33816 5467.7 -39283 -39283 7.6195e-05 0.00015239 0.00049527 3.5265e+05 2024-05-09 07:32:05,810 INFO [main.py:798]
{rank 0/128} MD step = 244200 step time: 00:00:00.350173 Performance: 31.437 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 07:32:17,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 49.614 -33859 5437.8 -39297 -39297 7.6195e-05 0.00023811 0.00028573 3.5281e+05 2024-05-09 07:32:53,293 INFO [main.py:798]
{rank 0/128} MD step = 244300 step time: 00:00:00.347333 Performance: 31.439 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 07:33:06,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 49.77 -33723 5454.9 -39178 -39178 1.9049e-05 0.00016668 0.00040955 3.53e+05 2024-05-09 07:33:41,983 INFO [main.py:798]
{rank 0/128} MD step = 244400 step time: 00:00:00.360787 Performance: 31.440 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 07:33:53,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 49.323 -33896 5405.8 -39301 -39301 6.667e-05 0.00019049 0.00026668 3.5314e+05 2024-05-09 07:34:27,552 INFO [main.py:798]
{rank 0/128} MD step = 244500 step time: 00:00:00.308686 Performance: 31.442 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:34:37,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 50.106 -33835 5491.6 -39327 -39327 0.00017144 0.00011429 0.00034288 3.5331e+05 2024-05-09 07:35:10,208 INFO [main.py:798]
{rank 0/128} MD step = 244600 step time: 00:00:00.377160 Performance: 31.445 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:35:20,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 49.226 -33790 5395.3 -39185 -39185 -2.8573e-05 0.00022858 0.00030478 3.5348e+05 2024-05-09 07:35:54,451 INFO [main.py:798]
{rank 0/128} MD step = 244700 step time: 00:00:00.286627 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:36:04,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 50.015 -33833 5481.7 -39315 -39315 9.5243e-06 0.00019049 0.00033335 3.5362e+05 2024-05-09 07:36:41,542 INFO [main.py:798]
{rank 0/128} MD step = 244800 step time: 00:00:00.358569 Performance: 31.450 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:36:52,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 50.317 -33810 5514.8 -39325 -39325 7.6195e-05 0.00030478 0.00045717 3.5377e+05 2024-05-09 07:37:28,427 INFO [main.py:798]
{rank 0/128} MD step = 244900 step time: 00:00:00.346226 Performance: 31.452 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:37:37,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 50.277 -33781 5510.4 -39291 -39291 5.7146e-05 0.00020001 0.00048574 3.5394e+05 2024-05-09 07:38:13,116 INFO [main.py:798]
{rank 0/128} MD step = 245000 step time: 00:00:00.407747 Performance: 31.454 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:38:23,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 49.528 -33905 5428.3 -39333 -39333 6.1908e-05 0.00015239 0.00024763 3.5406e+05 2024-05-09 07:38:58,801 INFO [main.py:798]
{rank 0/128} MD step = 245100 step time: 00:00:00.357304 Performance: 31.456 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 07:39:09,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 50.181 -33825 5499.9 -39324 -39324 4.7622e-06 0.00017144 0.00039526 3.542e+05 2024-05-09 07:39:43,920 INFO [main.py:798]
{rank 0/128} MD step = 245200 step time: 00:00:00.358969 Performance: 31.458 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:39:53,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 50.365 -33711 5520.1 -39232 -39232 0.00020954 0.00022858 0.00027621 3.5438e+05 2024-05-09 07:40:30,227 INFO [main.py:798]
{rank 0/128} MD step = 245300 step time: 00:00:00.409681 Performance: 31.460 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:40:40,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 51.347 -33751 5627.7 -39379 -39379 0.00019049 0.00026668 0.00033335 3.545e+05 2024-05-09 07:41:15,342 INFO [main.py:798]
{rank 0/128} MD step = 245400 step time: 00:00:00.323785 Performance: 31.463 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:41:27,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 49.394 -33881 5413.6 -39295 -39295 0.00013334 0.00020954 0.00041907 3.5468e+05 2024-05-09 07:42:04,244 INFO [main.py:798]
{rank 0/128} MD step = 245500 step time: 00:00:00.350349 Performance: 31.464 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:42:14,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 50.106 -33821 5491.7 -39312 -39312 7.1433e-05 0.00014287 0.00029525 3.5481e+05 2024-05-09 07:42:48,190 INFO [main.py:798]
{rank 0/128} MD step = 245600 step time: 00:00:00.381081 Performance: 31.467 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:42:59,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 49.547 -33839 5430.4 -39269 -39269 0.0001762 0.00020954 0.00040478 3.5495e+05 2024-05-09 07:43:32,117 INFO [main.py:798]
{rank 0/128} MD step = 245700 step time: 00:00:00.349231 Performance: 31.469 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:43:42,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 50.1 -33894 5491.1 -39385 -39385 0.00015239 0.00022858 0.00049527 3.5511e+05 2024-05-09 07:44:20,569 INFO [main.py:798]
{rank 0/128} MD step = 245800 step time: 00:00:00.334331 Performance: 31.471 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:44:31,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 49.794 -33791 5457.5 -39249 -39249 0.00013334 0.00025716 0.00034288 3.5529e+05 2024-05-09 07:45:09,057 INFO [main.py:798]
{rank 0/128} MD step = 245900 step time: 00:00:00.380309 Performance: 31.472 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:45:19,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 50.485 -33771 5533.2 -39304 -39304 9.5243e-05 0.00028573 0.00037145 3.5542e+05 2024-05-09 07:45:54,809 INFO [main.py:798]
{rank 0/128} MD step = 246000 step time: 00:00:00.347680 Performance: 31.474 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 07:46:05,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 50.733 -33763 5560.4 -39323 -39323 0.00019049 0.00016191 0.00022858 3.5556e+05 2024-05-09 07:46:40,099 INFO [main.py:798]
{rank 0/128} MD step = 246100 step time: 00:00:00.332226 Performance: 31.477 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:46:54,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 50.464 -33730 5530.9 -39261 -39261 -1.9049e-05 0.00028573 0.00050003 3.5574e+05 2024-05-09 07:47:27,483 INFO [main.py:798]
{rank 0/128} MD step = 246200 step time: 00:00:00.291643 Performance: 31.478 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:47:38,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 50.648 -33811 5551.1 -39362 -39362 3.8097e-05 0.00015239 0.00024287 3.5587e+05 2024-05-09 07:48:13,021 INFO [main.py:798]
{rank 0/128} MD step = 246300 step time: 00:00:00.344591 Performance: 31.481 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:48:24,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 50.066 -33864 5487.3 -39351 -39351 1.9049e-05 0.00013334 0.00027144 3.5604e+05 2024-05-09 07:48:58,801 INFO [main.py:798]
{rank 0/128} MD step = 246400 step time: 00:00:00.324046 Performance: 31.483 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:49:12,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 49.801 -33798 5458.2 -39256 -39256 0.0001381 9.5243e-05 0.00032383 3.562e+05 2024-05-09 07:49:42,491 INFO [main.py:798]
{rank 0/128} MD step = 246500 step time: 00:00:00.336468 Performance: 31.485 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:49:59,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 49.325 -33881 5406.1 -39287 -39287 0.00034288 0.00019049 0.00026668 3.5638e+05 2024-05-09 07:50:35,671 INFO [main.py:798]
{rank 0/128} MD step = 246600 step time: 00:00:00.337929 Performance: 31.486 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:50:47,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 49.685 -33862 5445.5 -39308 -39308 0.00021906 0.00026668 0.00034288 3.5654e+05 2024-05-09 07:51:28,482 INFO [main.py:798]
{rank 0/128} MD step = 246700 step time: 00:00:00.397956 Performance: 31.486 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:51:42,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 49.828 -33896 5461.2 -39357 -39357 0.00015239 0.00012382 0.00020001 3.5668e+05 2024-05-09 07:52:15,420 INFO [main.py:798]
{rank 0/128} MD step = 246800 step time: 00:00:00.348956 Performance: 31.488 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:52:29,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 49.233 -34042 5396 -39438 -39438 0.00023335 0.00015239 0.00021906 3.5682e+05 2024-05-09 07:53:05,999 INFO [main.py:798]
{rank 0/128} MD step = 246900 step time: 00:00:00.354063 Performance: 31.489 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:53:18,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 50.232 -33797 5505.4 -39302 -39302 -4.286e-05 0.00020954 0.0003905 3.57e+05 2024-05-09 07:53:52,327 INFO [main.py:798]
{rank 0/128} MD step = 247000 step time: 00:00:00.318465 Performance: 31.491 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:54:03,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 49.337 -34002 5407.4 -39409 -39409 3.3335e-05 0.00027621 0.00038097 3.5714e+05 2024-05-09 07:54:39,621 INFO [main.py:798]
{rank 0/128} MD step = 247100 step time: 00:00:00.328976 Performance: 31.493 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 07:54:50,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 50.421 -33815 5526.3 -39341 -39341 -0.00015239 0.00028573 0.00038097 3.573e+05 2024-05-09 07:55:23,312 INFO [main.py:798]
{rank 0/128} MD step = 247200 step time: 00:00:00.334631 Performance: 31.495 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:55:34,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 49.908 -33848 5469.9 -39318 -39318 0.00011429 0.00022858 0.00037621 3.5746e+05 2024-05-09 07:56:07,884 INFO [main.py:798]
{rank 0/128} MD step = 247300 step time: 00:00:00.358248 Performance: 31.498 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:56:19,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 50.224 -33826 5504.6 -39330 -39330 -3.8097e-05 0.00038097 0.0003524 3.5759e+05 2024-05-09 07:56:50,435 INFO [main.py:798]
{rank 0/128} MD step = 247400 step time: 00:00:00.341690 Performance: 31.501 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:57:11,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 50.281 -33865 5510.8 -39375 -39375 0.00013334 0.00022858 0.00038097 3.5774e+05 2024-05-09 07:57:47,775 INFO [main.py:798]
{rank 0/128} MD step = 247500 step time: 00:00:00.372416 Performance: 31.500 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:58:06,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 49.617 -33914 5438.1 -39352 -39352 -0.00020954 9.5243e-05 0.00028573 3.5791e+05 2024-05-09 07:58:43,837 INFO [main.py:798]
{rank 0/128} MD step = 247600 step time: 00:00:00.386012 Performance: 31.500 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:58:59,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 50.09 -33831 5490 -39321 -39321 7.6195e-05 7.6195e-05 0.00040955 3.5809e+05 2024-05-09 07:59:31,974 INFO [main.py:798]
{rank 0/128} MD step = 247700 step time: 00:00:00.381189 Performance: 31.501 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 07:59:44,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 49.952 -33826 5474.8 -39301 -39301 0.00014763 0.00022858 0.00043812 3.5822e+05 2024-05-09 08:00:16,947 INFO [main.py:798]
{rank 0/128} MD step = 247800 step time: 00:00:00.300837 Performance: 31.504 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 08:00:30,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 50.601 -33745 5546 -39291 -39291 0.00015239 0.00015239 0.00025478 3.584e+05 2024-05-09 08:01:08,178 INFO [main.py:798]
{rank 0/128} MD step = 247900 step time: 00:00:00.336557 Performance: 31.504 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 08:01:20,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 50.218 -33843 5504 -39347 -39347 5.2384e-05 4.7622e-05 0.00029525 3.5853e+05 2024-05-09 08:01:57,389 INFO [main.py:798]
{rank 0/128} MD step = 248000 step time: 00:00:00.355621 Performance: 31.506 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 08:02:07,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 49.737 -33901 5451.2 -39352 -39352 0.00023335 -1.9049e-05 0.00040002 3.5869e+05 2024-05-09 08:02:42,200 INFO [main.py:798]
{rank 0/128} MD step = 248100 step time: 00:00:00.336305 Performance: 31.508 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 08:02:55,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 50.129 -33955 5494.2 -39449 -39449 0.00022858 0.00010477 0.00038097 3.5882e+05 2024-05-09 08:03:31,371 INFO [main.py:798]
{rank 0/128} MD step = 248200 step time: 00:00:00.347407 Performance: 31.509 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 08:03:43,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 49.87 -33798 5465.8 -39264 -39264 7.6195e-05 0.00021906 0.00022858 3.5902e+05 2024-05-09 08:04:18,202 INFO [main.py:798]
{rank 0/128} MD step = 248300 step time: 00:00:00.317692 Performance: 31.511 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 08:04:30,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 50.192 -33867 5501.1 -39368 -39368 9.5243e-05 0.00027621 0.00034288 3.5916e+05 2024-05-09 08:05:03,001 INFO [main.py:798]
{rank 0/128} MD step = 248400 step time: 00:00:00.377687 Performance: 31.514 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 08:05:17,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 49.438 -34021 5418.5 -39440 -39440 0.00019049 0.00028573 0.00041907 3.5931e+05 2024-05-09 08:05:51,774 INFO [main.py:798]
{rank 0/128} MD step = 248500 step time: 00:00:00.330305 Performance: 31.515 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 08:06:06,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 49.891 -33875 5468.1 -39343 -39343 7.6195e-05 0.00015715 0.00038097 3.5948e+05 2024-05-09 08:06:40,124 INFO [main.py:798]
{rank 0/128} MD step = 248600 step time: 00:00:00.312756 Performance: 31.516 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 08:06:53,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 50.157 -33746 5497.2 -39243 -39243 0.00017144 0.00020001 0.00022858 3.5965e+05 2024-05-09 08:07:34,526 INFO [main.py:798]
{rank 0/128} MD step = 248700 step time: 00:00:00.326709 Performance: 31.517 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 08:07:50,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 49.655 -33822 5442.2 -39264 -39264 0.00019049 0.00030478 0.00045717 3.598e+05 2024-05-09 08:08:26,305 INFO [main.py:798]
{rank 0/128} MD step = 248800 step time: 00:00:00.382287 Performance: 31.517 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:08:39,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 49.614 -33884 5437.8 -39322 -39322 0.00024287 -1.9049e-05 0.00024763 3.5994e+05 2024-05-09 08:09:12,555 INFO [main.py:798]
{rank 0/128} MD step = 248900 step time: 00:00:00.297370 Performance: 31.519 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:09:27,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 50.125 -33812 5493.7 -39306 -39306 1.9049e-05 0.00016668 0.00022858 3.601e+05 2024-05-09 08:10:04,603 INFO [main.py:798]
{rank 0/128} MD step = 249000 step time: 00:00:00.334238 Performance: 31.520 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:10:17,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 49.748 -33815 5452.4 -39267 -39267 0.00014287 0.00019049 0.00040002 3.6025e+05 2024-05-09 08:10:57,862 INFO [main.py:798]
{rank 0/128} MD step = 249100 step time: 00:00:00.356723 Performance: 31.520 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:11:12,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 50.908 -33671 5579.5 -39250 -39250 -5.7146e-05 0.00027144 0.00043812 3.6042e+05 2024-05-09 08:11:48,538 INFO [main.py:798]
{rank 0/128} MD step = 249200 step time: 00:00:00.371507 Performance: 31.521 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:12:01,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 50.138 -33859 5495.1 -39355 -39355 9.5243e-05 0.00020954 0.00038097 3.6058e+05 2024-05-09 08:12:36,957 INFO [main.py:798]
{rank 0/128} MD step = 249300 step time: 00:00:00.341506 Performance: 31.523 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:12:49,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 49.902 -33891 5469.3 -39360 -39360 0.00018572 0.0002143 0.00027621 3.6074e+05 2024-05-09 08:13:23,649 INFO [main.py:798]
{rank 0/128} MD step = 249400 step time: 00:00:00.330342 Performance: 31.525 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:13:37,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 50.169 -33779 5498.5 -39278 -39278 -2.8573e-05 0.00013334 0.00030478 3.6091e+05 2024-05-09 08:14:15,066 INFO [main.py:798]
{rank 0/128} MD step = 249500 step time: 00:00:00.950759 Performance: 31.525 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:14:28,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 50.237 -33750 5506 -39256 -39256 0.00019049 0.00023811 0.00047622 3.6109e+05 2024-05-09 08:15:06,294 INFO [main.py:798]
{rank 0/128} MD step = 249600 step time: 00:00:00.381406 Performance: 31.526 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 08:15:17,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 49.549 -33826 5430.6 -39257 -39257 0.00026668 9.5243e-05 0.00032383 3.6125e+05 2024-05-09 08:15:53,925 INFO [main.py:798]
{rank 0/128} MD step = 249700 step time: 00:00:00.353722 Performance: 31.528 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:16:04,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 50.272 -33727 5509.9 -39237 -39237 0 0.00023811 0.00040002 3.6139e+05 2024-05-09 08:16:38,370 INFO [main.py:798]
{rank 0/128} MD step = 249800 step time: 00:00:00.303200 Performance: 31.530 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:16:52,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 49.506 -33817 5425.9 -39243 -39243 0.00025716 0.00015239 0.00026668 3.6155e+05 2024-05-09 08:17:28,741 INFO [main.py:798]
{rank 0/128} MD step = 249900 step time: 00:00:00.297233 Performance: 31.531 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:17:38,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 48.887 -33962 5358.1 -39320 -39320 3.8097e-05 0.00022858 0.00030478 3.6168e+05 2024-05-09 08:18:16,515 INFO [main.py:798]
{rank 0/128} MD step = 250000 step time: 00:00:00.372188 Performance: 31.533 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:18:25,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 49.969 -33946 5476.7 -39423 -39423 0.00015239 0.00029525 0.00040002 3.6181e+05 2024-05-09 08:19:01,550 INFO [main.py:798]
{rank 0/128} MD step = 250100 step time: 00:00:00.354265 Performance: 31.535 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:19:12,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 50.009 -33681 5481 -39162 -39162 7.6195e-05 0.00025716 0.00033811 3.6198e+05 2024-05-09 08:19:47,876 INFO [main.py:798]
{rank 0/128} MD step = 250200 step time: 00:00:00.380351 Performance: 31.537 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:20:08,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 50.099 -33833 5490.9 -39324 -39324 0.00019049 0.00022858 0.00021906 3.6209e+05 2024-05-09 08:20:45,412 INFO [main.py:798]
{rank 0/128} MD step = 250300 step time: 00:00:00.387855 Performance: 31.536 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:20:55,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 51.197 -33583 5611.3 -39194 -39194 0.00019049 0.00028573 0.00025716 3.6228e+05 2024-05-09 08:21:31,276 INFO [main.py:798]
{rank 0/128} MD step = 250400 step time: 00:00:00.312336 Performance: 31.538 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:21:44,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 49.543 -33801 5430 -39231 -39231 0.00013334 0.00012858 0.00027621 3.6241e+05 2024-05-09 08:22:20,228 INFO [main.py:798]
{rank 0/128} MD step = 250500 step time: 00:00:00.350710 Performance: 31.540 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:22:32,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 49.674 -33894 5444.3 -39338 -39338 8.5719e-05 0.00013334 0.00037145 3.6256e+05 2024-05-09 08:23:07,190 INFO [main.py:798]
{rank 0/128} MD step = 250600 step time: 00:00:00.393632 Performance: 31.542 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:23:20,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 49.949 -33712 5474.5 -39187 -39187 0.00011429 0.00020954 0.00038097 3.6274e+05 2024-05-09 08:23:53,435 INFO [main.py:798]
{rank 0/128} MD step = 250700 step time: 00:00:00.380933 Performance: 31.544 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 08:24:09,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 50.545 -33716 5539.8 -39255 -39255 -9.5243e-06 0.00020001 0.00036193 3.6289e+05 2024-05-09 08:24:40,837 INFO [main.py:798]
{rank 0/128} MD step = 250800 step time: 00:00:00.330414 Performance: 31.545 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:24:53,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 49.432 -33874 5417.8 -39292 -39292 -5.7146e-05 0.00034288 0.00024763 3.6307e+05 2024-05-09 08:25:25,955 INFO [main.py:798]
{rank 0/128} MD step = 250900 step time: 00:00:00.317898 Performance: 31.547 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:25:40,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 49.34 -33957 5407.7 -39365 -39365 7.1433e-05 0.00025716 0.00024763 3.6319e+05 2024-05-09 08:26:13,107 INFO [main.py:798]
{rank 0/128} MD step = 251000 step time: 00:00:00.355308 Performance: 31.549 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:26:24,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 49.859 -33796 5464.6 -39260 -39260 0.00014287 7.6195e-05 0.0003905 3.6336e+05 2024-05-09 08:26:59,391 INFO [main.py:798]
{rank 0/128} MD step = 251100 step time: 00:00:00.353691 Performance: 31.551 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:27:14,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 49.079 -33893 5379.1 -39272 -39272 0.00015239 0.00020954 0.00036193 3.6351e+05 2024-05-09 08:27:44,935 INFO [main.py:798]
{rank 0/128} MD step = 251200 step time: 00:00:00.302630 Performance: 31.553 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:28:01,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 50.47 -33721 5531.5 -39253 -39253 0.00018096 0.00015239 0.00049527 3.6367e+05 2024-05-09 08:28:35,092 INFO [main.py:798]
{rank 0/128} MD step = 251300 step time: 00:00:00.264160 Performance: 31.554 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:28:48,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 50.115 -33772 5492.7 -39264 -39264 3.8097e-05 0.00016191 0.00047622 3.6381e+05 2024-05-09 08:29:25,774 INFO [main.py:798]
{rank 0/128} MD step = 251400 step time: 00:00:00.324835 Performance: 31.555 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:29:38,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 50.699 -33778 5556.6 -39334 -39334 9.0481e-05 0.00020954 0.00027144 3.6396e+05 2024-05-09 08:30:12,091 INFO [main.py:798]
{rank 0/128} MD step = 251500 step time: 00:00:00.310133 Performance: 31.557 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 08:30:23,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 50.031 -33792 5483.4 -39276 -39276 0.00018096 0.00020954 0.00030478 3.6411e+05 2024-05-09 08:31:00,567 INFO [main.py:798]
{rank 0/128} MD step = 251600 step time: 00:00:00.318156 Performance: 31.559 ns/day 0.760 hours/ns 1.826 steps/s 2024-05-09 08:31:08,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 50.119 -33780 5493.1 -39273 -39273 7.6195e-05 0.00011429 0.00026668 3.6427e+05 2024-05-09 08:31:43,386 INFO [main.py:798]
{rank 0/128} MD step = 251700 step time: 00:00:00.333310 Performance: 31.561 ns/day 0.760 hours/ns 1.826 steps/s 2024-05-09 08:31:54,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 50.527 -33825 5537.8 -39363 -39363 0.00014287 0.00014287 0.00038097 3.6441e+05 2024-05-09 08:32:30,515 INFO [main.py:798]
{rank 0/128} MD step = 251800 step time: 00:00:00.317323 Performance: 31.563 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:32:45,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 49.132 -33839 5384.9 -39224 -39224 0.00018096 0.00020954 0.00041907 3.6457e+05 2024-05-09 08:33:21,574 INFO [main.py:798]
{rank 0/128} MD step = 251900 step time: 00:00:00.395936 Performance: 31.564 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:33:32,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 49.728 -33797 5450.2 -39248 -39248 0.00015239 0.00021668 0.00045717 3.6474e+05 2024-05-09 08:34:06,005 INFO [main.py:798]
{rank 0/128} MD step = 252000 step time: 00:00:00.364022 Performance: 31.566 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:34:17,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 50.271 -33667 5509.8 -39177 -39177 0.00022858 0.00020477 0.00020001 3.6491e+05 2024-05-09 08:34:53,025 INFO [main.py:798]
{rank 0/128} MD step = 252100 step time: 00:00:00.346181 Performance: 31.568 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:35:03,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 50.073 -33672 5488 -39160 -39160 0.00024763 0.00020954 0.00034288 3.6507e+05 2024-05-09 08:35:36,572 INFO [main.py:798]
{rank 0/128} MD step = 252200 step time: 00:00:00.332737 Performance: 31.571 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:35:46,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 50.287 -33633 5511.6 -39145 -39145 0.00020477 0.00028573 0.00036193 3.6525e+05 2024-05-09 08:36:20,856 INFO [main.py:798]
{rank 0/128} MD step = 252300 step time: 00:00:00.279390 Performance: 31.573 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:36:35,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 49.935 -33748 5472.9 -39221 -39221 0.00026668 5.7146e-05 0.00040955 3.6535e+05 2024-05-09 08:37:08,314 INFO [main.py:798]
{rank 0/128} MD step = 252400 step time: 00:00:00.305827 Performance: 31.575 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:37:23,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 50.287 -33819 5511.6 -39330 -39330 -3.8097e-05 0.00026668 0.00022858 3.6549e+05 2024-05-09 08:37:59,636 INFO [main.py:798]
{rank 0/128} MD step = 252500 step time: 00:00:00.366470 Performance: 31.575 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:38:13,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 49.125 -33881 5384.1 -39265 -39265 0.00022858 0.00023811 0.00037145 3.6567e+05 2024-05-09 08:38:49,231 INFO [main.py:798]
{rank 0/128} MD step = 252600 step time: 00:00:00.401721 Performance: 31.577 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:39:00,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 49.962 -33844 5475.9 -39319 -39319 0.00028573 0.00025716 0.00026668 3.658e+05 2024-05-09 08:39:33,210 INFO [main.py:798]
{rank 0/128} MD step = 252700 step time: 00:00:00.414160 Performance: 31.579 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 08:39:44,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 49.833 -33756 5461.8 -39217 -39217 0.00019049 0.00019049 0.00045717 3.66e+05 2024-05-09 08:40:15,322 INFO [main.py:798]
{rank 0/128} MD step = 252800 step time: 00:00:00.309009 Performance: 31.582 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:40:30,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 50.394 -33869 5523.3 -39393 -39393 7.6195e-05 0.00020001 0.00048574 3.6615e+05 2024-05-09 08:41:05,850 INFO [main.py:798]
{rank 0/128} MD step = 252900 step time: 00:00:00.301680 Performance: 31.583 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:41:18,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 50.044 -33816 5484.9 -39301 -39301 0.00011429 0.00019049 0.00022858 3.6629e+05 2024-05-09 08:41:53,601 INFO [main.py:798]
{rank 0/128} MD step = 253000 step time: 00:00:00.400015 Performance: 31.584 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:42:04,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 50.751 -33710 5562.4 -39273 -39273 5.7146e-05 0.00026668 0.00032383 3.6643e+05 2024-05-09 08:42:39,541 INFO [main.py:798]
{rank 0/128} MD step = 253100 step time: 00:00:00.440228 Performance: 31.586 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:42:50,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 50.382 -33719 5521.9 -39241 -39241 1.9049e-05 0.00026668 0.00028573 3.6661e+05 2024-05-09 08:43:26,412 INFO [main.py:798]
{rank 0/128} MD step = 253200 step time: 00:00:00.415904 Performance: 31.588 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:43:38,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 49.372 -33844 5411.2 -39255 -39255 0.00017144 0.00015239 0.00041907 3.6675e+05 2024-05-09 08:44:12,972 INFO [main.py:798]
{rank 0/128} MD step = 253300 step time: 00:00:00.351376 Performance: 31.590 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:44:24,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 50.15 -33670 5496.5 -39167 -39167 0.00023335 0.00026668 0.00030478 3.6692e+05 2024-05-09 08:44:57,325 INFO [main.py:798]
{rank 0/128} MD step = 253400 step time: 00:00:00.255969 Performance: 31.592 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:45:10,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 49.652 -33831 5441.9 -39272 -39272 6.667e-05 0.00011905 0.00019525 3.6706e+05 2024-05-09 08:45:43,567 INFO [main.py:798]
{rank 0/128} MD step = 253500 step time: 00:00:00.307899 Performance: 31.594 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:45:56,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 50.067 -33762 5487.4 -39250 -39250 0.00017144 0.00024763 0.00032859 3.6721e+05 2024-05-09 08:46:30,052 INFO [main.py:798]
{rank 0/128} MD step = 253600 step time: 00:00:00.280031 Performance: 31.596 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 08:46:46,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 49.854 -33677 5464 -39141 -39141 9.5243e-05 0.00017144 0.00026668 3.6737e+05 2024-05-09 08:47:20,255 INFO [main.py:798]
{rank 0/128} MD step = 253700 step time: 00:00:00.273856 Performance: 31.597 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-09 08:47:33,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 49.829 -33831 5461.3 -39292 -39292 1.9049e-05 0.00011429 0.00040002 3.675e+05 2024-05-09 08:48:09,139 INFO [main.py:798]
{rank 0/128} MD step = 253800 step time: 00:00:00.286632 Performance: 31.599 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-09 08:48:21,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 50.727 -33700 5559.7 -39260 -39260 5.7146e-05 0.00019049 0.00045717 3.6768e+05 2024-05-09 08:48:59,982 INFO [main.py:798]
{rank 0/128} MD step = 253900 step time: 00:00:00.272554 Performance: 31.600 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-09 08:49:12,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 49.5 -33831 5425.3 -39256 -39256 3.8097e-05 0.00013334 0.00041907 3.6782e+05 2024-05-09 08:49:49,075 INFO [main.py:798]
{rank 0/128} MD step = 254000 step time: 00:00:00.305830 Performance: 31.601 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:49:58,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 49.992 -33710 5479.1 -39190 -39190 -0.00017144 0.00022858 0.00026668 3.68e+05 2024-05-09 08:50:38,365 INFO [main.py:798]
{rank 0/128} MD step = 254100 step time: 00:00:00.292963 Performance: 31.602 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:50:55,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 49.34 -33929 5407.7 -39337 -39337 9.5243e-05 0.00017144 0.00041907 3.6813e+05 2024-05-09 08:51:31,173 INFO [main.py:798]
{rank 0/128} MD step = 254200 step time: 00:00:00.325921 Performance: 31.602 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:51:41,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 49.094 -33837 5380.8 -39218 -39218 0.00011429 0.00027621 0.00040002 3.683e+05 2024-05-09 08:52:17,622 INFO [main.py:798]
{rank 0/128} MD step = 254300 step time: 00:00:00.326827 Performance: 31.604 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:52:37,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 50.519 -33680 5536.9 -39216 -39216 0.00024763 0.00012858 0.00041907 3.6847e+05 2024-05-09 08:53:10,394 INFO [main.py:798]
{rank 0/128} MD step = 254400 step time: 00:00:00.290714 Performance: 31.605 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:53:38,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 50.205 -33749 5502.6 -39252 -39252 0.00015239 0.00022858 0.00060003 3.6862e+05 2024-05-09 08:54:10,703 INFO [main.py:798]
{rank 0/128} MD step = 254500 step time: 00:00:00.362688 Performance: 31.603 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:54:27,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 50.061 -33803 5486.7 -39290 -39290 0.00015239 0.00013334 0.00041907 3.6879e+05 2024-05-09 08:55:01,414 INFO [main.py:798]
{rank 0/128} MD step = 254600 step time: 00:00:00.340258 Performance: 31.604 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:55:11,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 50.576 -33799 5543.2 -39342 -39342 8.5719e-05 0.00022858 0.00036669 3.6896e+05 2024-05-09 08:55:46,564 INFO [main.py:798]
{rank 0/128} MD step = 254700 step time: 00:00:00.418496 Performance: 31.607 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:55:58,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 49.938 -33771 5473.3 -39244 -39244 9.0481e-05 0.00026668 0.00049527 3.6913e+05 2024-05-09 08:56:33,429 INFO [main.py:798]
{rank 0/128} MD step = 254800 step time: 00:00:00.399781 Performance: 31.608 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:56:44,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 50.405 -33708 5524.4 -39233 -39233 0.00022858 0.00022858 0.00035716 3.6928e+05 2024-05-09 08:57:19,805 INFO [main.py:798]
{rank 0/128} MD step = 254900 step time: 00:00:00.370496 Performance: 31.610 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:57:31,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 50.544 -33729 5539.7 -39269 -39269 7.6195e-05 0.00019049 0.00022858 3.6942e+05 2024-05-09 08:58:03,748 INFO [main.py:798]
{rank 0/128} MD step = 255000 step time: 00:00:00.331539 Performance: 31.613 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 08:58:16,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 50.21 -33799 5503.1 -39302 -39302 0.00012858 0.00014287 0.00022858 3.6954e+05 2024-05-09 08:58:50,248 INFO [main.py:798]
{rank 0/128} MD step = 255100 step time: 00:00:00.407279 Performance: 31.614 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 08:59:01,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 49.674 -33870 5444.4 -39314 -39314 0.00028573 0.00021906 0.00022858 3.6969e+05 2024-05-09 08:59:35,618 INFO [main.py:798]
{rank 0/128} MD step = 255200 step time: 00:00:00.407627 Performance: 31.617 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 08:59:46,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 50.155 -33651 5497 -39148 -39148 0.00011429 0.00013334 0.00028097 3.6987e+05 2024-05-09 09:00:17,717 INFO [main.py:798]
{rank 0/128} MD step = 255300 step time: 00:00:00.392438 Performance: 31.619 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:00:30,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 50.204 -33788 5502.4 -39290 -39290 0.00022858 0.00019049 0.00029525 3.7003e+05 2024-05-09 09:01:08,945 INFO [main.py:798]
{rank 0/128} MD step = 255400 step time: 00:00:00.380432 Performance: 31.620 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:01:21,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 50.32 -33790 5515.2 -39306 -39306 -3.8097e-05 0.00022858 0.00041907 3.7016e+05 2024-05-09 09:01:53,242 INFO [main.py:798]
{rank 0/128} MD step = 255500 step time: 00:00:00.303765 Performance: 31.623 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:02:05,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 50.934 -33669 5582.5 -39252 -39252 0.00015239 0.00029525 0.00037145 3.7033e+05 2024-05-09 09:02:41,418 INFO [main.py:798]
{rank 0/128} MD step = 255600 step time: 00:00:00.315334 Performance: 31.624 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:02:52,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 49.67 -33780 5443.9 -39224 -39224 0.00014287 0.00027621 0.00030478 3.7052e+05 2024-05-09 09:03:27,390 INFO [main.py:798]
{rank 0/128} MD step = 255700 step time: 00:00:00.306500 Performance: 31.626 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:03:39,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 49.451 -33776 5419.9 -39196 -39196 0 0.00015239 0.00034764 3.7067e+05 2024-05-09 09:04:13,684 INFO [main.py:798]
{rank 0/128} MD step = 255800 step time: 00:00:00.336017 Performance: 31.628 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:04:29,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 49.817 -33745 5460 -39205 -39205 0.00020954 0.00015239 0.00043812 3.7081e+05 2024-05-09 09:05:02,433 INFO [main.py:798]
{rank 0/128} MD step = 255900 step time: 00:00:00.311379 Performance: 31.629 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 09:05:11,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 49.916 -33709 5470.8 -39180 -39180 0.00017144 0.00032383 0.00028573 3.7098e+05 2024-05-09 09:05:48,742 INFO [main.py:798]
{rank 0/128} MD step = 256000 step time: 00:00:00.265873 Performance: 31.631 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:05:59,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 50.213 -33736 5503.4 -39240 -39240 0.00028573 0.00015239 0.00040955 3.7111e+05 2024-05-09 09:06:32,133 INFO [main.py:798]
{rank 0/128} MD step = 256100 step time: 00:00:00.273079 Performance: 31.634 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:06:44,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 49.682 -33873 5445.2 -39318 -39318 0.0001762 0.00024763 0.00047622 3.7126e+05 2024-05-09 09:07:20,975 INFO [main.py:798]
{rank 0/128} MD step = 256200 step time: 00:00:00.289301 Performance: 31.635 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:07:31,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 50.323 -33689 5515.5 -39204 -39204 0.00030478 0.00028573 0.00013334 3.7143e+05 2024-05-09 09:08:10,448 INFO [main.py:798]
{rank 0/128} MD step = 256300 step time: 00:00:00.312270 Performance: 31.636 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:08:25,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 49.347 -33837 5408.5 -39246 -39246 0.00019049 0.00025716 0.00034288 3.7158e+05 2024-05-09 09:09:02,546 INFO [main.py:798]
{rank 0/128} MD step = 256400 step time: 00:00:00.338541 Performance: 31.637 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:09:15,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 49.559 -33767 5431.7 -39199 -39199 8.5719e-05 0.00013334 0.00040002 3.7174e+05 2024-05-09 09:09:52,017 INFO [main.py:798]
{rank 0/128} MD step = 256500 step time: 00:00:00.302176 Performance: 31.638 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:10:04,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 50.48 -33670 5532.7 -39203 -39203 0.00030478 0.00024763 0.00023811 3.7191e+05 2024-05-09 09:10:38,710 INFO [main.py:798]
{rank 0/128} MD step = 256600 step time: 00:00:00.294855 Performance: 31.640 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:10:51,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 49.533 -33872 5428.9 -39301 -39301 0.00024763 0.00017144 0.00026668 3.7206e+05 2024-05-09 09:11:33,540 INFO [main.py:798]
{rank 0/128} MD step = 256700 step time: 00:00:00.302725 Performance: 31.640 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:11:44,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 49.889 -33677 5467.9 -39145 -39145 0.00028573 0.00013334 0.00015239 3.7223e+05 2024-05-09 09:12:23,184 INFO [main.py:798]
{rank 0/128} MD step = 256800 step time: 00:00:00.326895 Performance: 31.641 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 09:12:34,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 49.886 -33616 5467.5 -39084 -39084 6.667e-05 0.00026668 0.00022858 3.7238e+05 2024-05-09 09:13:08,826 INFO [main.py:798]
{rank 0/128} MD step = 256900 step time: 00:00:00.309913 Performance: 31.643 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:13:20,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 50.307 -33678 5513.7 -39192 -39192 7.6195e-05 0.00022858 0.00046669 3.7256e+05 2024-05-09 09:13:55,703 INFO [main.py:798]
{rank 0/128} MD step = 257000 step time: 00:00:00.306552 Performance: 31.644 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:14:13,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 49.777 -33789 5455.6 -39244 -39244 0.00026668 0.00028573 0.00036193 3.727e+05 2024-05-09 09:14:51,818 INFO [main.py:798]
{rank 0/128} MD step = 257100 step time: 00:00:00.253927 Performance: 31.644 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:15:02,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 49.874 -33712 5466.2 -39178 -39178 3.8097e-05 0.00036193 0.00036193 3.7286e+05 2024-05-09 09:15:42,887 INFO [main.py:798]
{rank 0/128} MD step = 257200 step time: 00:00:00.401323 Performance: 31.645 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:16:02,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 49.994 -33631 5479.4 -39111 -39111 0.00017144 0.00024763 0.00036193 3.7303e+05 2024-05-09 09:16:37,619 INFO [main.py:798]
{rank 0/128} MD step = 257300 step time: 00:00:00.312906 Performance: 31.645 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:16:49,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 49.326 -33909 5406.2 -39315 -39315 3.8097e-05 0.00019525 0.00040002 3.7315e+05 2024-05-09 09:17:25,045 INFO [main.py:798]
{rank 0/128} MD step = 257400 step time: 00:00:00.291011 Performance: 31.646 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:17:37,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 50.414 -33788 5525.4 -39313 -39313 0.00013334 0.00015239 0.00030478 3.7328e+05 2024-05-09 09:18:12,067 INFO [main.py:798]
{rank 0/128} MD step = 257500 step time: 00:00:00.307151 Performance: 31.648 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:18:33,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 49.436 -33929 5418.3 -39348 -39348 -7.6195e-05 0.00020001 0.00032383 3.7345e+05 2024-05-09 09:19:10,301 INFO [main.py:798]
{rank 0/128} MD step = 257600 step time: 00:00:00.296806 Performance: 31.647 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 09:19:19,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 50.156 -33752 5497.1 -39249 -39249 0.00019049 0.00019049 0.00034288 3.736e+05 2024-05-09 09:19:58,078 INFO [main.py:798]
{rank 0/128} MD step = 257700 step time: 00:00:00.407223 Performance: 31.649 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:20:10,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 49.39 -33788 5413.2 -39202 -39202 0.00019049 0.00037621 0.0003905 3.7375e+05 2024-05-09 09:20:46,957 INFO [main.py:798]
{rank 0/128} MD step = 257800 step time: 00:00:00.349595 Performance: 31.650 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:20:58,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 50.198 -33700 5501.7 -39202 -39202 0.00026668 0.00018096 0.0003143 3.7393e+05 2024-05-09 09:21:35,277 INFO [main.py:798]
{rank 0/128} MD step = 257900 step time: 00:00:00.366010 Performance: 31.652 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:21:48,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 49.587 -33837 5434.7 -39272 -39272 0.00020001 0.00022858 0.00026668 3.7407e+05 2024-05-09 09:22:23,613 INFO [main.py:798]
{rank 0/128} MD step = 258000 step time: 00:00:00.347923 Performance: 31.653 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:22:37,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 49.953 -33659 5474.9 -39134 -39134 0.00014287 0.00020954 0.0003524 3.7423e+05 2024-05-09 09:23:14,598 INFO [main.py:798]
{rank 0/128} MD step = 258100 step time: 00:00:00.364193 Performance: 31.654 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:23:28,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 50.428 -33650 5527 -39177 -39177 7.6195e-05 0.00018096 0.00047622 3.7438e+05 2024-05-09 09:24:06,417 INFO [main.py:798]
{rank 0/128} MD step = 258200 step time: 00:00:00.425816 Performance: 31.654 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:24:17,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 49.867 -33756 5465.5 -39222 -39222 0.00020954 0.00032383 0.00022858 3.7451e+05 2024-05-09 09:24:48,574 INFO [main.py:798]
{rank 0/128} MD step = 258300 step time: 00:00:00.304591 Performance: 31.657 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:24:59,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 50.27 -33779 5509.6 -39289 -39289 0.00015239 0.00018096 0.00040955 3.7466e+05 2024-05-09 09:25:34,830 INFO [main.py:798]
{rank 0/128} MD step = 258400 step time: 00:00:00.396956 Performance: 31.659 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:25:47,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 50.153 -33694 5496.8 -39191 -39191 -1.9049e-05 0.00014287 0.00037145 3.7484e+05 2024-05-09 09:26:21,165 INFO [main.py:798]
{rank 0/128} MD step = 258500 step time: 00:00:00.350734 Performance: 31.661 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:26:32,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 50.455 -33677 5530 -39207 -39207 0.00030478 0.00017144 0.00038097 3.7497e+05 2024-05-09 09:27:03,752 INFO [main.py:798]
{rank 0/128} MD step = 258600 step time: 00:00:00.324417 Performance: 31.664 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 09:27:16,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 50.206 -33836 5502.6 -39339 -39339 -8.5719e-05 0.00026668 0.00032383 3.7514e+05 2024-05-09 09:27:46,826 INFO [main.py:798]
{rank 0/128} MD step = 258700 step time: 00:00:00.343611 Performance: 31.666 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:27:58,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 51.281 -33666 5620.4 -39286 -39286 0.00025716 0.00022858 0.00027621 3.7527e+05 2024-05-09 09:28:30,700 INFO [main.py:798]
{rank 0/128} MD step = 258800 step time: 00:00:00.296773 Performance: 31.669 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:28:45,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 50.1 -33858 5491.1 -39349 -39349 0.00030478 0.00020001 0.00032383 3.7539e+05 2024-05-09 09:29:18,791 INFO [main.py:798]
{rank 0/128} MD step = 258900 step time: 00:00:00.313697 Performance: 31.670 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:29:30,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 49.154 -33935 5387.3 -39323 -39323 0.00016668 0.00026668 0.00022858 3.7554e+05 2024-05-09 09:30:02,309 INFO [main.py:798]
{rank 0/128} MD step = 259000 step time: 00:00:00.315952 Performance: 31.673 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:30:14,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 50.905 -33626 5579.2 -39205 -39205 0.00028573 0.00030954 0.00038097 3.7571e+05 2024-05-09 09:30:47,365 INFO [main.py:798]
{rank 0/128} MD step = 259100 step time: 00:00:00.318154 Performance: 31.675 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:31:03,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 50.421 -33697 5526.2 -39223 -39223 0.00024763 7.6195e-05 0.00026668 3.7586e+05 2024-05-09 09:31:34,766 INFO [main.py:798]
{rank 0/128} MD step = 259200 step time: 00:00:00.323169 Performance: 31.676 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:31:47,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 50.092 -33718 5490.2 -39208 -39208 -6.667e-05 0.00021906 0.00043812 3.7602e+05 2024-05-09 09:32:18,964 INFO [main.py:798]
{rank 0/128} MD step = 259300 step time: 00:00:00.264201 Performance: 31.679 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:32:32,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 49.219 -33771 5394.5 -39165 -39165 0.00011429 0.00027621 0.00047622 3.7619e+05 2024-05-09 09:33:06,012 INFO [main.py:798]
{rank 0/128} MD step = 259400 step time: 00:00:00.254377 Performance: 31.680 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:33:20,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 49.717 -33822 5449.1 -39271 -39271 4.7622e-05 0.00021906 0.00036193 3.7633e+05 2024-05-09 09:33:57,361 INFO [main.py:798]
{rank 0/128} MD step = 259500 step time: 00:00:00.273246 Performance: 31.681 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:34:10,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 50.351 -33683 5518.5 -39201 -39201 2.8573e-05 0.00022858 0.00043574 3.765e+05 2024-05-09 09:34:44,267 INFO [main.py:798]
{rank 0/128} MD step = 259600 step time: 00:00:00.271054 Performance: 31.683 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:34:58,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 50.095 -33727 5490.4 -39217 -39217 0.00016191 0.00011429 0.00030478 3.7662e+05 2024-05-09 09:35:33,382 INFO [main.py:798]
{rank 0/128} MD step = 259700 step time: 00:00:00.266122 Performance: 31.684 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:35:48,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 50.446 -33697 5528.9 -39226 -39226 9.5243e-05 0.00019049 0.00038097 3.768e+05 2024-05-09 09:36:33,310 INFO [main.py:798]
{rank 0/128} MD step = 259800 step time: 00:00:00.270579 Performance: 31.683 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 09:36:45,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 49.903 -33778 5469.4 -39247 -39247 -1.9049e-05 9.5243e-05 0.00020001 3.7692e+05 2024-05-09 09:37:19,052 INFO [main.py:798]
{rank 0/128} MD step = 259900 step time: 00:00:00.282754 Performance: 31.685 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:37:32,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 49.76 -33740 5453.7 -39193 -39193 0.00013334 0.00017144 0.00022858 3.771e+05 2024-05-09 09:38:06,154 INFO [main.py:798]
{rank 0/128} MD step = 260000 step time: 00:00:00.289319 Performance: 31.686 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:38:19,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 50.28 -33762 5510.8 -39272 -39272 0.00013334 0.00013334 0.00034288 3.7724e+05 2024-05-09 09:38:56,564 INFO [main.py:798]
{rank 0/128} MD step = 260100 step time: 00:00:00.339499 Performance: 31.687 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:39:10,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 49.563 -33820 5432.2 -39252 -39252 0.00026668 0.00022858 0.00027621 3.7737e+05 2024-05-09 09:39:43,723 INFO [main.py:798]
{rank 0/128} MD step = 260200 step time: 00:00:00.295987 Performance: 31.689 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:40:04,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 49.553 -33777 5431.1 -39208 -39208 5.7146e-05 0.00015239 0.00048574 3.7758e+05 2024-05-09 09:40:36,565 INFO [main.py:798]
{rank 0/128} MD step = 260300 step time: 00:00:00.341648 Performance: 31.689 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:40:55,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 50.355 -33631 5519 -39150 -39150 5.7146e-05 0.00022858 0.00037145 3.7774e+05 2024-05-09 09:41:27,468 INFO [main.py:798]
{rank 0/128} MD step = 260400 step time: 00:00:00.336568 Performance: 31.690 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:41:39,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 50.328 -33677 5516 -39193 -39193 0.00018096 -5.7146e-05 0.00017144 3.7788e+05 2024-05-09 09:42:12,226 INFO [main.py:798]
{rank 0/128} MD step = 260500 step time: 00:00:00.375757 Performance: 31.692 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:42:24,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 49.443 -33660 5419 -39079 -39079 0.00017144 0.00019049 0.00038097 3.7803e+05 2024-05-09 09:42:56,984 INFO [main.py:798]
{rank 0/128} MD step = 260600 step time: 00:00:00.322491 Performance: 31.694 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:43:09,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 49.83 -33758 5461.5 -39220 -39220 0.00014287 0.00020954 0.00045717 3.7817e+05 2024-05-09 09:43:40,154 INFO [main.py:798]
{rank 0/128} MD step = 260700 step time: 00:00:00.361062 Performance: 31.697 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:43:53,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 49.275 -33818 5400.6 -39218 -39218 0.00020954 0.00041907 0.00038097 3.7835e+05 2024-05-09 09:44:27,329 INFO [main.py:798]
{rank 0/128} MD step = 260800 step time: 00:00:00.381442 Performance: 31.699 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 09:44:40,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 50.066 -33735 5487.3 -39223 -39223 0.00019049 0.00024763 0.00037145 3.7849e+05 2024-05-09 09:45:12,246 INFO [main.py:798]
{rank 0/128} MD step = 260900 step time: 00:00:00.338285 Performance: 31.701 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:45:26,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 49.931 -33630 5472.5 -39102 -39102 0.00013334 0.00030478 0.00024763 3.7866e+05 2024-05-09 09:45:58,467 INFO [main.py:798]
{rank 0/128} MD step = 261000 step time: 00:00:00.377402 Performance: 31.703 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:46:13,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 50.208 -33706 5502.8 -39209 -39209 0.00026668 0.0001762 0.00036193 3.788e+05 2024-05-09 09:46:44,391 INFO [main.py:798]
{rank 0/128} MD step = 261100 step time: 00:00:00.381830 Performance: 31.705 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:46:56,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 49.589 -33719 5435 -39154 -39154 6.667e-05 0.00016191 0.00031073 3.7899e+05 2024-05-09 09:47:38,773 INFO [main.py:798]
{rank 0/128} MD step = 261200 step time: 00:00:00.379404 Performance: 31.705 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:47:50,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 49.977 -33744 5477.6 -39221 -39221 6.667e-05 0.00028573 0.00033335 3.7911e+05 2024-05-09 09:48:22,338 INFO [main.py:798]
{rank 0/128} MD step = 261300 step time: 00:00:00.305443 Performance: 31.707 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:48:34,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 50.657 -33711 5552.1 -39263 -39263 0.00026668 0.00026668 0.00029525 3.7927e+05 2024-05-09 09:49:06,542 INFO [main.py:798]
{rank 0/128} MD step = 261400 step time: 00:00:00.286071 Performance: 31.709 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:49:17,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 50.649 -33609 5551.2 -39160 -39160 0.00020954 0.00020477 0.00041907 3.7947e+05 2024-05-09 09:49:49,088 INFO [main.py:798]
{rank 0/128} MD step = 261500 step time: 00:00:00.285003 Performance: 31.712 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:50:07,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 50.404 -33745 5524.4 -39269 -39269 0.00020001 0.00016191 0.00032383 3.7962e+05 2024-05-09 09:50:45,304 INFO [main.py:798]
{rank 0/128} MD step = 261600 step time: 00:00:00.322703 Performance: 31.712 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:51:05,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 50.385 -33670 5522.3 -39192 -39192 0.00026668 0.00028573 0.00030478 3.7978e+05 2024-05-09 09:51:48,905 INFO [main.py:798]
{rank 0/128} MD step = 261700 step time: 00:00:00.296598 Performance: 31.710 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:52:00,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 50.307 -33820 5513.7 -39334 -39334 0.00015239 0.00019049 0.00048574 3.7992e+05 2024-05-09 09:52:36,165 INFO [main.py:798]
{rank 0/128} MD step = 261800 step time: 00:00:00.344137 Performance: 31.711 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:52:49,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 50.202 -33645 5502.2 -39147 -39147 0.00022858 0.00029049 0.00028573 3.801e+05 2024-05-09 09:53:23,545 INFO [main.py:798]
{rank 0/128} MD step = 261900 step time: 00:00:00.337577 Performance: 31.713 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:53:37,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 50.779 -33606 5565.4 -39171 -39171 3.8097e-05 0.00015239 0.00030954 3.8024e+05 2024-05-09 09:54:11,201 INFO [main.py:798]
{rank 0/128} MD step = 262000 step time: 00:00:00.278672 Performance: 31.714 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:54:30,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 50.326 -33687 5515.8 -39203 -39203 0.00022382 0.00022858 0.00049527 3.8038e+05 2024-05-09 09:55:02,809 INFO [main.py:798]
{rank 0/128} MD step = 262100 step time: 00:00:00.305354 Performance: 31.715 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:55:16,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 50.294 -33722 5512.3 -39234 -39234 0.00026668 0.00024763 0.00026668 3.8053e+05 2024-05-09 09:55:49,095 INFO [main.py:798]
{rank 0/128} MD step = 262200 step time: 00:00:00.301571 Performance: 31.717 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 09:56:03,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 50.197 -33572 5501.6 -39073 -39073 0.00025716 0.00019049 0.00036669 3.8068e+05 2024-05-09 09:56:37,687 INFO [main.py:798]
{rank 0/128} MD step = 262300 step time: 00:00:00.307787 Performance: 31.718 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 09:56:50,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 49.598 -33695 5436.1 -39132 -39132 1.9049e-05 8.5719e-05 0.00038097 3.8081e+05 2024-05-09 09:57:23,842 INFO [main.py:798]
{rank 0/128} MD step = 262400 step time: 00:00:00.353761 Performance: 31.720 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 09:57:36,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 50.475 -33675 5532.2 -39207 -39207 0.00014287 0.00010477 0.00053336 3.8096e+05 2024-05-09 09:58:09,577 INFO [main.py:798]
{rank 0/128} MD step = 262500 step time: 00:00:00.307124 Performance: 31.722 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 09:58:20,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 49.799 -33754 5458 -39212 -39212 0.00019049 0.00028573 0.00024763 3.811e+05 2024-05-09 09:58:53,256 INFO [main.py:798]
{rank 0/128} MD step = 262600 step time: 00:00:00.324493 Performance: 31.724 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 09:59:05,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 50.061 -33790 5486.7 -39277 -39277 0.00017144 0.00012382 0.00046669 3.8127e+05 2024-05-09 09:59:36,787 INFO [main.py:798]
{rank 0/128} MD step = 262700 step time: 00:00:00.309181 Performance: 31.727 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 09:59:50,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 50.07 -33830 5487.7 -39318 -39318 0.00024763 0.00022858 0.00043812 3.8141e+05 2024-05-09 10:00:25,056 INFO [main.py:798]
{rank 0/128} MD step = 262800 step time: 00:00:00.317386 Performance: 31.728 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 10:00:38,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 49.373 -33748 5411.3 -39159 -39159 0.00017144 0.00020954 0.00055241 3.8162e+05 2024-05-09 10:01:11,058 INFO [main.py:798]
{rank 0/128} MD step = 262900 step time: 00:00:00.326219 Performance: 31.730 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 10:01:23,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 49.642 -33798 5440.9 -39239 -39239 0.00016668 7.6195e-05 0.00025716 3.8173e+05 2024-05-09 10:01:56,317 INFO [main.py:798]
{rank 0/128} MD step = 263000 step time: 00:00:00.307617 Performance: 31.732 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 10:02:09,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 49.037 -33890 5374.5 -39264 -39264 0.00026668 0.00022858 0.00024287 3.8189e+05 2024-05-09 10:02:42,930 INFO [main.py:798]
{rank 0/128} MD step = 263100 step time: 00:00:00.340817 Performance: 31.734 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 10:02:55,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 48.955 -33853 5365.6 -39219 -39219 -3.8097e-05 0.00024763 0.00036193 3.8204e+05 2024-05-09 10:03:26,312 INFO [main.py:798]
{rank 0/128} MD step = 263200 step time: 00:00:00.318470 Performance: 31.736 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:03:40,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 49.526 -33715 5428.1 -39143 -39143 0.00015239 0.00026668 0.00041907 3.822e+05 2024-05-09 10:04:12,193 INFO [main.py:798]
{rank 0/128} MD step = 263300 step time: 00:00:00.316049 Performance: 31.738 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:04:29,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 49.823 -33796 5460.7 -39256 -39256 -9.5243e-06 0.00011429 0.00032383 3.8233e+05 2024-05-09 10:04:59,153 INFO [main.py:798]
{rank 0/128} MD step = 263400 step time: 00:00:00.352251 Performance: 31.740 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:05:17,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 50.094 -33706 5490.4 -39196 -39196 9.5243e-05 0.00034288 0.0003143 3.8246e+05 2024-05-09 10:05:48,121 INFO [main.py:798]
{rank 0/128} MD step = 263500 step time: 00:00:00.374050 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:06:00,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 50.116 -33661 5492.8 -39154 -39154 0.00014287 8.5719e-05 0.0003524 3.8263e+05 2024-05-09 10:06:33,554 INFO [main.py:798]
{rank 0/128} MD step = 263600 step time: 00:00:00.401805 Performance: 31.743 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:07:02,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 50.24 -33597 5506.3 -39103 -39103 9.5243e-05 0.00014287 0.00032383 3.8281e+05 2024-05-09 10:07:36,260 INFO [main.py:798]
{rank 0/128} MD step = 263700 step time: 00:00:00.378662 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:07:48,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 50.314 -33572 5514.4 -39086 -39086 0.00020001 0.00011429 0.00034288 3.8298e+05 2024-05-09 10:08:18,949 INFO [main.py:798]
{rank 0/128} MD step = 263800 step time: 00:00:00.288161 Performance: 31.744 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:08:34,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 49.86 -33737 5464.8 -39201 -39201 0.00015239 0.00015239 0.0003905 3.8311e+05 2024-05-09 10:09:10,655 INFO [main.py:798]
{rank 0/128} MD step = 263900 step time: 00:00:00.303049 Performance: 31.744 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:09:23,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 50.847 -33665 5572.9 -39238 -39238 -9.5243e-06 0.00019049 0.00036193 3.8325e+05 2024-05-09 10:09:56,133 INFO [main.py:798]
{rank 0/128} MD step = 264000 step time: 00:00:00.288794 Performance: 31.746 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:10:10,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 50.467 -33722 5531.2 -39253 -39253 0 0.00013334 0.00041907 3.8343e+05 2024-05-09 10:10:46,692 INFO [main.py:798]
{rank 0/128} MD step = 264100 step time: 00:00:00.327990 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:10:55,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 50.123 -33669 5493.6 -39163 -39163 -5.7146e-05 0.00016191 0.00034288 3.836e+05 2024-05-09 10:11:32,877 INFO [main.py:798]
{rank 0/128} MD step = 264200 step time: 00:00:00.343945 Performance: 31.749 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:11:45,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 50.183 -33617 5500.1 -39117 -39117 0.00022858 0.00027144 0.00019049 3.8377e+05 2024-05-09 10:12:19,533 INFO [main.py:798]
{rank 0/128} MD step = 264300 step time: 00:00:00.337206 Performance: 31.751 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 10:12:30,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 49.68 -33630 5445 -39075 -39075 0.00017144 0.00016191 0.00036193 3.8392e+05 2024-05-09 10:13:02,563 INFO [main.py:798]
{rank 0/128} MD step = 264400 step time: 00:00:00.345847 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:13:14,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 50.024 -33833 5482.7 -39316 -39316 0.00011429 0.00019049 0.00026668 3.8404e+05 2024-05-09 10:13:45,259 INFO [main.py:798]
{rank 0/128} MD step = 264500 step time: 00:00:00.344212 Performance: 31.756 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:13:57,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 50.075 -33696 5488.3 -39185 -39185 0.00015239 0.00013334 0.00026668 3.8422e+05 2024-05-09 10:14:27,810 INFO [main.py:798]
{rank 0/128} MD step = 264600 step time: 00:00:00.360370 Performance: 31.758 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:14:40,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 50.053 -33669 5485.8 -39154 -39154 0.00013334 0.00022858 0.00034288 3.8437e+05 2024-05-09 10:15:12,266 INFO [main.py:798]
{rank 0/128} MD step = 264700 step time: 00:00:00.360443 Performance: 31.760 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:15:24,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 50.44 -33778 5528.3 -39306 -39306 0.00024763 0.00019049 0.00024763 3.8447e+05 2024-05-09 10:15:54,356 INFO [main.py:798]
{rank 0/128} MD step = 264800 step time: 00:00:00.312240 Performance: 31.763 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:16:06,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 51.073 -33585 5597.6 -39183 -39183 0.00025716 0.00020954 0.0004286 3.8464e+05 2024-05-09 10:16:38,233 INFO [main.py:798]
{rank 0/128} MD step = 264900 step time: 00:00:00.275016 Performance: 31.766 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 10:16:50,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 49.915 -33637 5470.7 -39107 -39107 0.00030478 0.00019049 0.00034288 3.8478e+05 2024-05-09 10:17:25,323 INFO [main.py:798]
{rank 0/128} MD step = 265000 step time: 00:00:00.274986 Performance: 31.767 ns/day 0.755 hours/ns 1.838 steps/s 2024-05-09 10:17:39,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 49.964 -33755 5476.1 -39231 -39231 0.00027621 0.00020954 0.00036193 3.8492e+05 2024-05-09 10:18:12,408 INFO [main.py:798]
{rank 0/128} MD step = 265100 step time: 00:00:00.295710 Performance: 31.769 ns/day 0.755 hours/ns 1.838 steps/s 2024-05-09 10:18:26,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 50.385 -33722 5522.3 -39244 -39244 0.00027621 0.00019049 0.00017144 3.8506e+05 2024-05-09 10:19:03,967 INFO [main.py:798]
{rank 0/128} MD step = 265200 step time: 00:00:00.303916 Performance: 31.769 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:19:19,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 49.01 -33958 5371.5 -39330 -39330 0.00015239 6.1908e-05 0.00032383 3.852e+05 2024-05-09 10:19:52,349 INFO [main.py:798]
{rank 0/128} MD step = 265300 step time: 00:00:00.301324 Performance: 31.771 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:20:05,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 50.109 -33766 5492.1 -39258 -39258 0.00026668 -1.4287e-05 0.00019049 3.8538e+05 2024-05-09 10:20:41,014 INFO [main.py:798]
{rank 0/128} MD step = 265400 step time: 00:00:00.292053 Performance: 31.772 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:20:53,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 49.985 -33804 5478.4 -39282 -39282 0.00024763 0.00030478 0.00038097 3.8553e+05 2024-05-09 10:21:27,294 INFO [main.py:798]
{rank 0/128} MD step = 265500 step time: 00:00:00.292429 Performance: 31.774 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:21:40,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 50.117 -33718 5492.9 -39211 -39211 7.6195e-05 0.00017144 0.00045717 3.8569e+05 2024-05-09 10:22:14,233 INFO [main.py:798]
{rank 0/128} MD step = 265600 step time: 00:00:00.277224 Performance: 31.775 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:22:26,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 50.972 -33599 5586.6 -39186 -39186 0.00011429 0.00019049 0.00022858 3.8585e+05 2024-05-09 10:22:59,664 INFO [main.py:798]
{rank 0/128} MD step = 265700 step time: 00:00:00.322242 Performance: 31.777 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:23:13,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 49.354 -33814 5409.3 -39224 -39224 0.00011429 0.00011429 0.00034288 3.8602e+05 2024-05-09 10:23:44,839 INFO [main.py:798]
{rank 0/128} MD step = 265800 step time: 00:00:00.340383 Performance: 31.779 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:23:58,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 49.523 -33773 5427.8 -39201 -39201 0.00024763 0.00010477 0.00048574 3.862e+05 2024-05-09 10:24:30,671 INFO [main.py:798]
{rank 0/128} MD step = 265900 step time: 00:00:00.412201 Performance: 31.781 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:24:44,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 49.864 -33822 5465.2 -39287 -39287 0.00022858 0.00012382 0.00040002 3.8633e+05 2024-05-09 10:25:16,628 INFO [main.py:798]
{rank 0/128} MD step = 266000 step time: 00:00:00.358328 Performance: 31.783 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:25:29,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 50.303 -33578 5513.3 -39091 -39091 0.00024763 7.6195e-05 0.00026668 3.8653e+05 2024-05-09 10:26:02,525 INFO [main.py:798]
{rank 0/128} MD step = 266100 step time: 00:00:00.355102 Performance: 31.785 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:26:18,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 49.513 -33749 5426.7 -39175 -39175 0.00022858 0.00038097 0.00036193 3.8667e+05 2024-05-09 10:26:53,996 INFO [main.py:798]
{rank 0/128} MD step = 266200 step time: 00:00:00.354131 Performance: 31.786 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 10:27:07,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 50.609 -33650 5546.8 -39197 -39197 0.00013334 0.00013334 0.00046669 3.8681e+05 2024-05-09 10:27:41,417 INFO [main.py:798]
{rank 0/128} MD step = 266300 step time: 00:00:00.353356 Performance: 31.787 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:27:56,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 50.317 -33667 5514.8 -39182 -39182 0.00021906 8.5719e-05 0.00045241 3.8695e+05 2024-05-09 10:28:27,297 INFO [main.py:798]
{rank 0/128} MD step = 266400 step time: 00:00:00.362057 Performance: 31.789 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:28:44,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 50.864 -33629 5574.8 -39204 -39204 0.00015239 0.00019049 0.00025716 3.871e+05 2024-05-09 10:29:18,335 INFO [main.py:798]
{rank 0/128} MD step = 266500 step time: 00:00:00.340743 Performance: 31.790 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:29:29,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 49.905 -33728 5469.6 -39197 -39197 0.00028216 0 0.00041907 3.8728e+05 2024-05-09 10:30:01,873 INFO [main.py:798]
{rank 0/128} MD step = 266600 step time: 00:00:00.342874 Performance: 31.792 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:30:13,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 50.169 -33705 5498.6 -39203 -39203 0.00032383 0.00028573 0.00024763 3.8743e+05 2024-05-09 10:30:44,029 INFO [main.py:798]
{rank 0/128} MD step = 266700 step time: 00:00:00.330758 Performance: 31.795 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:30:56,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 49.457 -33831 5420.5 -39251 -39251 7.6195e-05 0.00028573 0.00022382 3.8758e+05 2024-05-09 10:31:29,661 INFO [main.py:798]
{rank 0/128} MD step = 266800 step time: 00:00:00.329487 Performance: 31.797 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:31:41,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 49.256 -33755 5398.6 -39154 -39154 0.00022858 0.00019049 0.00028573 3.8774e+05 2024-05-09 10:32:13,460 INFO [main.py:798]
{rank 0/128} MD step = 266900 step time: 00:00:00.339103 Performance: 31.799 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:32:24,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 49.75 -33851 5452.7 -39304 -39304 0.00019049 0.00021906 0.00038097 3.8786e+05 2024-05-09 10:32:56,109 INFO [main.py:798]
{rank 0/128} MD step = 267000 step time: 00:00:00.363557 Performance: 31.802 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 10:33:06,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 50.248 -33599 5507.3 -39107 -39107 0.00026668 0.00013334 0.0003143 3.8804e+05 2024-05-09 10:33:38,342 INFO [main.py:798]
{rank 0/128} MD step = 267100 step time: 00:00:00.325714 Performance: 31.804 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 10:33:50,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 49.512 -33719 5426.5 -39146 -39146 0.00026668 0.00022858 0.00037145 3.8818e+05 2024-05-09 10:34:20,921 INFO [main.py:798]
{rank 0/128} MD step = 267200 step time: 00:00:00.305906 Performance: 31.807 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 10:34:34,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 49.736 -33874 5451.2 -39325 -39325 9.5243e-06 0.00011429 0.00036193 3.8831e+05 2024-05-09 10:35:10,657 INFO [main.py:798]
{rank 0/128} MD step = 267300 step time: 00:00:00.333766 Performance: 31.808 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 10:35:23,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 49.492 -33895 5424.4 -39319 -39319 0.00028573 7.6195e-05 0.00028097 3.8848e+05 2024-05-09 10:35:57,165 INFO [main.py:798]
{rank 0/128} MD step = 267400 step time: 00:00:00.323454 Performance: 31.809 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:36:09,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 50.852 -33700 5573.5 -39274 -39274 0.00020001 0.00025716 0.00032383 3.8863e+05 2024-05-09 10:36:41,946 INFO [main.py:798]
{rank 0/128} MD step = 267500 step time: 00:00:00.331856 Performance: 31.812 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:36:57,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 49.544 -33692 5430.1 -39122 -39122 0.00011429 7.6195e-05 0.00026668 3.888e+05 2024-05-09 10:37:29,864 INFO [main.py:798]
{rank 0/128} MD step = 267600 step time: 00:00:00.343036 Performance: 31.813 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:37:43,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 49.274 -33865 5400.5 -39266 -39266 0.00030478 0.00022858 0.0003143 3.8896e+05 2024-05-09 10:38:16,898 INFO [main.py:798]
{rank 0/128} MD step = 267700 step time: 00:00:00.313521 Performance: 31.815 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:38:30,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 49.904 -33761 5469.5 -39230 -39230 0.00015239 0.00022858 0.00029764 3.8912e+05 2024-05-09 10:39:05,665 INFO [main.py:798]
{rank 0/128} MD step = 267800 step time: 00:00:00.352330 Performance: 31.816 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:39:22,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 49.738 -33750 5451.4 -39202 -39202 0.00020954 0.00021906 0.00033335 3.8929e+05 2024-05-09 10:39:53,818 INFO [main.py:798]
{rank 0/128} MD step = 267900 step time: 00:00:00.320698 Performance: 31.817 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:40:06,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 49.749 -33739 5452.5 -39192 -39192 0.00015239 0.00017144 0.00030478 3.8945e+05 2024-05-09 10:40:41,635 INFO [main.py:798]
{rank 0/128} MD step = 268000 step time: 00:00:00.315396 Performance: 31.819 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:40:55,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 50.041 -33790 5484.6 -39275 -39275 -4.7622e-05 0.00028097 0.00039526 3.8959e+05 2024-05-09 10:41:27,475 INFO [main.py:798]
{rank 0/128} MD step = 268100 step time: 00:00:00.339862 Performance: 31.820 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 10:41:42,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 49.512 -33901 5426.5 -39328 -39328 0.00019049 0.00015239 0.00026668 3.8975e+05 2024-05-09 10:42:14,152 INFO [main.py:798]
{rank 0/128} MD step = 268200 step time: 00:00:00.294463 Performance: 31.822 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:42:26,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 49.429 -33841 5417.5 -39259 -39259 9.5243e-06 0.00015239 0.00034288 3.899e+05 2024-05-09 10:42:59,539 INFO [main.py:798]
{rank 0/128} MD step = 268300 step time: 00:00:00.330805 Performance: 31.824 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:43:22,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 49.425 -33829 5417 -39246 -39246 0.00015239 7.6195e-05 0.00026668 3.9007e+05 2024-05-09 10:43:58,904 INFO [main.py:798]
{rank 0/128} MD step = 268400 step time: 00:00:00.310305 Performance: 31.823 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:44:09,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 49.833 -33769 5461.8 -39231 -39231 0.00030478 0.00018096 0.00022858 3.9021e+05 2024-05-09 10:44:44,748 INFO [main.py:798]
{rank 0/128} MD step = 268500 step time: 00:00:00.313924 Performance: 31.825 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:44:56,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 49.68 -33797 5445 -39242 -39242 6.667e-05 0.00019049 5.7146e-05 3.9036e+05 2024-05-09 10:45:29,692 INFO [main.py:798]
{rank 0/128} MD step = 268600 step time: 00:00:00.312775 Performance: 31.827 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:45:39,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 49.574 -33712 5433.3 -39145 -39145 0.0001381 0.00015239 0.00017144 3.9052e+05 2024-05-09 10:46:12,518 INFO [main.py:798]
{rank 0/128} MD step = 268700 step time: 00:00:00.337878 Performance: 31.829 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:46:24,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 49.97 -33745 5476.8 -39221 -39221 0.00025716 0.00015477 0.0003405 3.9067e+05 2024-05-09 10:46:57,364 INFO [main.py:798]
{rank 0/128} MD step = 268800 step time: 00:00:00.382325 Performance: 31.831 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:47:09,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 49.994 -33745 5479.4 -39225 -39225 0.00026668 0.00020954 0.00041907 3.9083e+05 2024-05-09 10:47:42,458 INFO [main.py:798]
{rank 0/128} MD step = 268900 step time: 00:00:00.290964 Performance: 31.833 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:47:53,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 49.753 -33775 5453 -39228 -39228 0.00022144 0.00016191 0.00022858 3.9098e+05 2024-05-09 10:48:30,234 INFO [main.py:798]
{rank 0/128} MD step = 269000 step time: 00:00:00.341619 Performance: 31.835 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:48:43,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 49.915 -33838 5470.8 -39309 -39309 0.00026668 0.00022858 0.00036193 3.9114e+05 2024-05-09 10:49:27,098 INFO [main.py:798]
{rank 0/128} MD step = 269100 step time: 00:00:00.355999 Performance: 31.834 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:49:38,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 50.05 -33760 5485.5 -39246 -39246 0.00026668 0.00022858 0.0003524 3.9131e+05 2024-05-09 10:50:11,613 INFO [main.py:798]
{rank 0/128} MD step = 269200 step time: 00:00:00.346913 Performance: 31.836 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 10:50:20,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 50.118 -33667 5493 -39160 -39160 3.8097e-05 0.00020001 0.00023811 3.9149e+05 2024-05-09 10:50:56,368 INFO [main.py:798]
{rank 0/128} MD step = 269300 step time: 00:00:00.362145 Performance: 31.838 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:51:06,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 50.33 -33711 5516.2 -39227 -39227 -0.00010477 0.00022858 0.0003524 3.9162e+05 2024-05-09 10:51:38,216 INFO [main.py:798]
{rank 0/128} MD step = 269400 step time: 00:00:00.332746 Performance: 31.841 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:52:03,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 50.637 -33570 5549.9 -39120 -39120 0.00037145 0.00022858 0.00030478 3.9177e+05 2024-05-09 10:52:35,390 INFO [main.py:798]
{rank 0/128} MD step = 269500 step time: 00:00:00.311311 Performance: 31.840 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:52:48,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 51.034 -33544 5593.4 -39137 -39137 3.8097e-05 0.00028573 0.00032383 3.9197e+05 2024-05-09 10:53:20,571 INFO [main.py:798]
{rank 0/128} MD step = 269600 step time: 00:00:00.272505 Performance: 31.842 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:53:33,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 49.758 -33778 5453.5 -39232 -39232 5.7146e-05 0.00022858 0.00022858 3.9209e+05 2024-05-09 10:54:04,705 INFO [main.py:798]
{rank 0/128} MD step = 269700 step time: 00:00:00.271729 Performance: 31.845 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:54:16,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 50.424 -33702 5526.6 -39229 -39229 0.00020001 0.00015239 0.00023811 3.9222e+05 2024-05-09 10:54:50,433 INFO [main.py:798]
{rank 0/128} MD step = 269800 step time: 00:00:00.328206 Performance: 31.847 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:55:05,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 51.001 -33789 5589.8 -39379 -39379 7.6195e-05 0.00028573 0.00022858 3.9237e+05 2024-05-09 10:55:37,200 INFO [main.py:798]
{rank 0/128} MD step = 269900 step time: 00:00:00.279826 Performance: 31.848 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:55:52,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 49.322 -33875 5405.8 -39281 -39281 0.00020954 0.00020954 0.0002524 3.9253e+05 2024-05-09 10:56:23,517 INFO [main.py:798]
{rank 0/128} MD step = 270000 step time: 00:00:00.282650 Performance: 31.850 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:56:40,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 50.178 -33764 5499.5 -39264 -39264 0.00013334 0.00027621 0.0003143 3.9268e+05 2024-05-09 10:57:15,113 INFO [main.py:798]
{rank 0/128} MD step = 270100 step time: 00:00:00.307939 Performance: 31.850 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 10:57:29,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 49.339 -33830 5407.6 -39237 -39237 0.00032383 0.00022858 7.6195e-05 3.9283e+05 2024-05-09 10:58:02,057 INFO [main.py:798]
{rank 0/128} MD step = 270200 step time: 00:00:00.270460 Performance: 31.852 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 10:58:18,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 50.068 -33727 5487.6 -39215 -39215 0.00026668 0.00018096 0.00023811 3.9302e+05 2024-05-09 10:58:55,184 INFO [main.py:798]
{rank 0/128} MD step = 270300 step time: 00:00:00.361935 Performance: 31.852 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 10:59:08,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 49.99 -33786 5479 -39265 -39265 0.00022858 0.00015239 0.0003905 3.9317e+05 2024-05-09 10:59:53,308 INFO [main.py:798]
{rank 0/128} MD step = 270400 step time: 00:00:00.307042 Performance: 31.851 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 11:00:08,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 50.359 -33678 5519.4 -39197 -39197 7.6195e-05 0.00019049 0.00026668 3.9331e+05 2024-05-09 11:00:41,394 INFO [main.py:798]
{rank 0/128} MD step = 270500 step time: 00:00:00.377035 Performance: 31.853 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 11:00:53,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 48.933 -33866 5363.1 -39229 -39229 0.00011429 0.00013334 0.00034288 3.9347e+05 2024-05-09 11:01:28,589 INFO [main.py:798]
{rank 0/128} MD step = 270600 step time: 00:00:00.352585 Performance: 31.854 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 11:01:45,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 49.252 -33830 5398.1 -39228 -39228 0.00025716 0.00019049 0.00030478 3.9364e+05 2024-05-09 11:02:18,693 INFO [main.py:798]
{rank 0/128} MD step = 270700 step time: 00:00:00.362585 Performance: 31.855 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 11:02:34,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 50.122 -33739 5493.5 -39232 -39232 0.00020954 0.00019525 0.00036193 3.9381e+05 2024-05-09 11:03:08,982 INFO [main.py:798]
{rank 0/128} MD step = 270800 step time: 00:00:00.332805 Performance: 31.856 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:03:23,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 49.395 -33766 5413.8 -39179 -39179 0.00011429 7.6195e-05 0.00028097 3.9394e+05 2024-05-09 11:03:59,402 INFO [main.py:798]
{rank 0/128} MD step = 270900 step time: 00:00:00.303536 Performance: 31.857 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:04:18,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 49.816 -33688 5459.9 -39148 -39148 0.00015239 0.00016191 0.00028573 3.9409e+05 2024-05-09 11:04:51,440 INFO [main.py:798]
{rank 0/128} MD step = 271000 step time: 00:00:00.276727 Performance: 31.857 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:05:09,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 49.885 -33718 5467.5 -39186 -39186 0.00020954 0.00015001 0.00040002 3.9427e+05 2024-05-09 11:05:42,746 INFO [main.py:798]
{rank 0/128} MD step = 271100 step time: 00:00:00.300553 Performance: 31.858 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:06:00,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 50.101 -33661 5491.1 -39152 -39152 0.00022858 0.00026668 0.00032383 3.9446e+05 2024-05-09 11:06:32,611 INFO [main.py:798]
{rank 0/128} MD step = 271200 step time: 00:00:00.280247 Performance: 31.859 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:06:45,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 49.671 -33752 5444 -39196 -39196 8.5719e-05 0.00013334 0.00028573 3.9461e+05 2024-05-09 11:07:21,112 INFO [main.py:798]
{rank 0/128} MD step = 271300 step time: 00:00:00.275796 Performance: 31.860 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:07:35,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 50.855 -33550 5573.8 -39123 -39123 0.00024763 0.00022858 0.00036193 3.9478e+05 2024-05-09 11:08:14,639 INFO [main.py:798]
{rank 0/128} MD step = 271400 step time: 00:00:00.319764 Performance: 31.860 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:08:28,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 49.871 -33650 5466 -39116 -39116 0.00026668 0.00015953 0.00022858 3.9494e+05 2024-05-09 11:09:03,111 INFO [main.py:798]
{rank 0/128} MD step = 271500 step time: 00:00:00.326068 Performance: 31.862 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:09:14,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 49.651 -33664 5441.8 -39106 -39106 2.8573e-05 0.00012382 0.00026668 3.9509e+05 2024-05-09 11:09:58,647 INFO [main.py:798]
{rank 0/128} MD step = 271600 step time: 00:00:00.334927 Performance: 31.861 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:10:13,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 50.058 -33772 5486.5 -39258 -39258 0.00024763 0.00036193 0.00032383 3.9522e+05 2024-05-09 11:10:48,349 INFO [main.py:798]
{rank 0/128} MD step = 271700 step time: 00:00:00.290579 Performance: 31.862 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:11:01,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 50.357 -33591 5519.2 -39111 -39111 0.00022858 0.00015715 0.0002524 3.954e+05 2024-05-09 11:11:36,286 INFO [main.py:798]
{rank 0/128} MD step = 271800 step time: 00:00:00.296932 Performance: 31.864 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:11:49,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 50.22 -33719 5504.2 -39223 -39223 0.00019049 0.00034288 0.00020954 3.9556e+05 2024-05-09 11:12:20,473 INFO [main.py:798]
{rank 0/128} MD step = 271900 step time: 00:00:00.266785 Performance: 31.866 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:12:33,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 50.292 -33693 5512 -39205 -39205 1.9049e-05 0.00023811 0.00026668 3.9568e+05 2024-05-09 11:13:06,783 INFO [main.py:798]
{rank 0/128} MD step = 272000 step time: 00:00:00.296205 Performance: 31.868 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:13:18,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 49.42 -33861 5416.5 -39278 -39278 -1.9049e-05 0.00011429 0.00030478 3.9584e+05 2024-05-09 11:13:53,894 INFO [main.py:798]
{rank 0/128} MD step = 272100 step time: 00:00:00.299100 Performance: 31.869 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:14:10,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 49.632 -33885 5439.7 -39324 -39324 5.7146e-05 0.00024763 0.00026668 3.9602e+05 2024-05-09 11:14:43,967 INFO [main.py:798]
{rank 0/128} MD step = 272200 step time: 00:00:00.312207 Performance: 31.870 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:14:57,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 49.579 -33666 5433.9 -39100 -39100 0.00016191 0.00013334 0.00017144 3.9619e+05 2024-05-09 11:15:32,954 INFO [main.py:798]
{rank 0/128} MD step = 272300 step time: 00:00:00.354076 Performance: 31.871 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:15:46,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 49.565 -33769 5432.3 -39202 -39202 0.00017144 0.00011429 0.00040002 3.9634e+05 2024-05-09 11:16:22,267 INFO [main.py:798]
{rank 0/128} MD step = 272400 step time: 00:00:00.316198 Performance: 31.872 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 11:16:35,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 49.861 -33712 5464.8 -39177 -39177 0.00030002 0.00022858 0.00032383 3.9651e+05 2024-05-09 11:17:08,936 INFO [main.py:798]
{rank 0/128} MD step = 272500 step time: 00:00:00.310656 Performance: 31.874 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:17:21,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 50.09 -33741 5490 -39231 -39231 0.00015239 0.00036193 0.00030478 3.9662e+05 2024-05-09 11:17:55,146 INFO [main.py:798]
{rank 0/128} MD step = 272600 step time: 00:00:00.326030 Performance: 31.876 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:18:07,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 50.144 -33721 5495.9 -39217 -39217 0.00019049 0.00025716 0.0003143 3.968e+05 2024-05-09 11:18:40,137 INFO [main.py:798]
{rank 0/128} MD step = 272700 step time: 00:00:00.303515 Performance: 31.878 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:18:55,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 50.99 -33590 5588.6 -39179 -39179 0.00019049 0.00015715 0.00028573 3.9696e+05 2024-05-09 11:19:31,470 INFO [main.py:798]
{rank 0/128} MD step = 272800 step time: 00:00:00.306358 Performance: 31.878 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:19:44,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 49.891 -33745 5468.1 -39214 -39214 0.00017144 0.00015239 0.0001762 3.9711e+05 2024-05-09 11:20:22,153 INFO [main.py:798]
{rank 0/128} MD step = 272900 step time: 00:00:00.326611 Performance: 31.879 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:20:33,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 49.714 -33766 5448.7 -39214 -39214 0.0002143 0.00022858 0.00030478 3.9727e+05 2024-05-09 11:21:09,284 INFO [main.py:798]
{rank 0/128} MD step = 273000 step time: 00:00:00.340193 Performance: 31.880 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:21:22,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 49.577 -33784 5433.7 -39218 -39218 7.6195e-05 0.00025716 0.00028573 3.9742e+05 2024-05-09 11:21:59,128 INFO [main.py:798]
{rank 0/128} MD step = 273100 step time: 00:00:00.304322 Performance: 31.881 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:22:08,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 49.704 -33655 5447.6 -39103 -39103 8.0957e-05 0.00018096 0.0004024 3.9761e+05 2024-05-09 11:22:45,637 INFO [main.py:798]
{rank 0/128} MD step = 273200 step time: 00:00:00.314635 Performance: 31.883 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:22:58,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 49.353 -33762 5409.1 -39171 -39171 0.00014763 0.00024763 0.00032383 3.9774e+05 2024-05-09 11:23:34,897 INFO [main.py:798]
{rank 0/128} MD step = 273300 step time: 00:00:00.271624 Performance: 31.884 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:23:47,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 50.232 -33750 5505.4 -39255 -39255 0.00012858 0.00027144 0.00041907 3.9789e+05 2024-05-09 11:24:19,937 INFO [main.py:798]
{rank 0/128} MD step = 273400 step time: 00:00:00.288155 Performance: 31.886 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:24:32,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 50.345 -33881 5517.9 -39398 -39398 0.0002143 0.00024049 0.00034288 3.9804e+05 2024-05-09 11:25:05,847 INFO [main.py:798]
{rank 0/128} MD step = 273500 step time: 00:00:00.300563 Performance: 31.888 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:25:18,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 49.846 -33863 5463.2 -39326 -39326 3.8097e-05 0.00026668 0.00020001 3.9824e+05 2024-05-09 11:25:54,602 INFO [main.py:798]
{rank 0/128} MD step = 273600 step time: 00:00:00.282462 Performance: 31.889 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:26:07,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 50.25 -33820 5507.5 -39328 -39328 0.00011429 0.00030478 0.00036193 3.9839e+05 2024-05-09 11:26:46,581 INFO [main.py:798]
{rank 0/128} MD step = 273700 step time: 00:00:00.327611 Performance: 31.889 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 11:26:59,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 49.911 -33731 5470.3 -39201 -39201 0.00019049 -1.9049e-05 0.00022858 3.9857e+05 2024-05-09 11:27:35,392 INFO [main.py:798]
{rank 0/128} MD step = 273800 step time: 00:00:00.334581 Performance: 31.891 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 11:27:51,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 49.726 -33765 5450 -39215 -39215 0.00017144 0.00034288 0.00033335 3.9872e+05 2024-05-09 11:28:24,642 INFO [main.py:798]
{rank 0/128} MD step = 273900 step time: 00:00:00.348691 Performance: 31.892 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 11:28:33,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 50.201 -33648 5502.1 -39150 -39150 -0.00011429 0.00012382 0.00024763 3.9888e+05 2024-05-09 11:29:10,593 INFO [main.py:798]
{rank 0/128} MD step = 274000 step time: 00:00:00.299117 Performance: 31.893 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 11:29:21,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 49.971 -33818 5476.9 -39295 -39295 9.5243e-05 0.00034288 0.00019525 3.9903e+05 2024-05-09 11:29:56,785 INFO [main.py:798]
{rank 0/128} MD step = 274100 step time: 00:00:00.286753 Performance: 31.895 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:30:08,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 49.76 -33827 5453.8 -39280 -39280 0.00011429 0.00025716 0.00030478 3.992e+05 2024-05-09 11:30:42,269 INFO [main.py:798]
{rank 0/128} MD step = 274200 step time: 00:00:00.305959 Performance: 31.897 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:30:54,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 49.978 -33704 5477.7 -39182 -39182 0.00026668 0.00017144 0.00040955 3.9939e+05 2024-05-09 11:31:30,543 INFO [main.py:798]
{rank 0/128} MD step = 274300 step time: 00:00:00.304055 Performance: 31.898 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:31:45,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 48.698 -33878 5337.4 -39216 -39216 0.00024763 9.5243e-05 0.00051431 3.9957e+05 2024-05-09 11:32:19,298 INFO [main.py:798]
{rank 0/128} MD step = 274400 step time: 00:00:00.313481 Performance: 31.899 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:32:35,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 50.138 -33775 5495.2 -39270 -39270 4.7622e-05 0.00024763 0.00033335 3.997e+05 2024-05-09 11:33:08,610 INFO [main.py:798]
{rank 0/128} MD step = 274500 step time: 00:00:00.301035 Performance: 31.901 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:33:23,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 49.261 -33884 5399 -39283 -39283 0.00017144 0.00012144 0.00043812 3.9984e+05 2024-05-09 11:33:57,557 INFO [main.py:798]
{rank 0/128} MD step = 274600 step time: 00:00:00.304376 Performance: 31.902 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:34:11,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 49.533 -33871 5428.9 -39299 -39299 0.0001762 0.00026668 0.00043098 4.0002e+05 2024-05-09 11:34:43,898 INFO [main.py:798]
{rank 0/128} MD step = 274700 step time: 00:00:00.300855 Performance: 31.903 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:34:57,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 49.799 -33884 5458 -39342 -39342 0.00011429 0.00020001 0.00038097 4.0016e+05 2024-05-09 11:35:30,883 INFO [main.py:798]
{rank 0/128} MD step = 274800 step time: 00:00:00.265730 Performance: 31.905 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:35:43,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 49.976 -33981 5477.4 -39459 -39459 0.00015239 0.00025716 0.00032383 4.0029e+05 2024-05-09 11:36:21,148 INFO [main.py:798]
{rank 0/128} MD step = 274900 step time: 00:00:00.272136 Performance: 31.906 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:36:38,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 50.366 -33740 5520.2 -39260 -39260 0.00017144 0.00024763 0.0003143 4.0046e+05 2024-05-09 11:37:13,634 INFO [main.py:798]
{rank 0/128} MD step = 275000 step time: 00:00:00.302632 Performance: 31.906 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:37:26,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 50.516 -33620 5536.6 -39157 -39157 0.00018096 0.00026668 0.00030954 4.0064e+05 2024-05-09 11:38:02,095 INFO [main.py:798]
{rank 0/128} MD step = 275100 step time: 00:00:00.293361 Performance: 31.907 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:38:35,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 50.148 -33719 5496.2 -39215 -39215 1.9049e-05 0.00026668 0.00028573 4.0079e+05 2024-05-09 11:39:09,469 INFO [main.py:798]
{rank 0/128} MD step = 275200 step time: 00:00:00.275434 Performance: 31.904 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:39:21,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 50.005 -33796 5480.6 -39276 -39276 0.00020954 0.00030478 0.00019049 4.0094e+05 2024-05-09 11:39:54,768 INFO [main.py:798]
{rank 0/128} MD step = 275300 step time: 00:00:00.281074 Performance: 31.906 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 11:40:08,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 49.849 -33676 5463.5 -39139 -39139 0.00020477 0.00026668 0.00015239 4.0114e+05 2024-05-09 11:40:41,401 INFO [main.py:798]
{rank 0/128} MD step = 275400 step time: 00:00:00.284398 Performance: 31.908 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:40:54,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 50.267 -33780 5509.3 -39289 -39289 3.8097e-05 0.00027621 0.00040002 4.0127e+05 2024-05-09 11:41:28,323 INFO [main.py:798]
{rank 0/128} MD step = 275500 step time: 00:00:00.329844 Performance: 31.909 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:41:41,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 50.361 -33731 5519.6 -39251 -39251 0.00017144 3.8097e-05 0.00028097 4.0143e+05 2024-05-09 11:42:16,588 INFO [main.py:798]
{rank 0/128} MD step = 275600 step time: 00:00:00.345597 Performance: 31.911 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:42:29,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 50.228 -33727 5505.1 -39232 -39232 0.00015239 0.00013334 0.00037145 4.0158e+05 2024-05-09 11:43:00,879 INFO [main.py:798]
{rank 0/128} MD step = 275700 step time: 00:00:00.316846 Performance: 31.913 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:43:12,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 49.46 -33765 5420.9 -39185 -39185 -5.7146e-05 0.00021906 0.00028573 4.0172e+05 2024-05-09 11:43:44,814 INFO [main.py:798]
{rank 0/128} MD step = 275800 step time: 00:00:00.293675 Performance: 31.915 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:43:56,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 49.905 -33618 5469.6 -39088 -39088 9.5243e-05 0.00015239 0.00032383 4.0189e+05 2024-05-09 11:44:29,269 INFO [main.py:798]
{rank 0/128} MD step = 275900 step time: 00:00:00.294652 Performance: 31.917 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:44:54,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 49.998 -33715 5479.8 -39195 -39195 0.00024763 0.00015239 0.00015239 4.0203e+05 2024-05-09 11:45:27,412 INFO [main.py:798]
{rank 0/128} MD step = 276000 step time: 00:00:00.269692 Performance: 31.916 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:45:38,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 49.859 -33807 5464.6 -39271 -39271 0.00011429 0.00030478 0.00021906 4.0218e+05 2024-05-09 11:46:11,431 INFO [main.py:798]
{rank 0/128} MD step = 276100 step time: 00:00:00.264146 Performance: 31.918 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:46:24,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 50.357 -33701 5519.2 -39220 -39220 0.00024763 0.00024763 0.00015239 4.0234e+05 2024-05-09 11:46:58,547 INFO [main.py:798]
{rank 0/128} MD step = 276200 step time: 00:00:00.324409 Performance: 31.920 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:47:12,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 49.964 -33668 5476.1 -39144 -39144 0.00022858 0.00030478 0.00015239 4.0252e+05 2024-05-09 11:47:47,966 INFO [main.py:798]
{rank 0/128} MD step = 276300 step time: 00:00:00.339065 Performance: 31.921 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:47:58,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 50.271 -33694 5509.8 -39204 -39204 0.00028097 0.00026668 0.00015239 4.0264e+05 2024-05-09 11:48:29,116 INFO [main.py:798]
{rank 0/128} MD step = 276400 step time: 00:00:00.295452 Performance: 31.924 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 11:48:43,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 50.72 -33546 5559 -39105 -39105 0.00020954 0.00015239 0.00038097 4.0282e+05 2024-05-09 11:49:16,264 INFO [main.py:798]
{rank 0/128} MD step = 276500 step time: 00:00:00.308261 Performance: 31.925 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:49:29,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 50.15 -33689 5496.5 -39186 -39186 0.00024763 0.0003143 0.00022858 4.0295e+05 2024-05-09 11:50:04,338 INFO [main.py:798]
{rank 0/128} MD step = 276600 step time: 00:00:00.271133 Performance: 31.926 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:50:24,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 49.986 -33755 5478.6 -39234 -39234 0.00026668 7.6195e-05 0.0002524 4.0309e+05 2024-05-09 11:50:57,529 INFO [main.py:798]
{rank 0/128} MD step = 276700 step time: 00:00:00.267660 Performance: 31.927 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:51:13,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 50.207 -33852 5502.7 -39355 -39355 0.00015239 5.7146e-05 0.00020001 4.0323e+05 2024-05-09 11:51:46,657 INFO [main.py:798]
{rank 0/128} MD step = 276800 step time: 00:00:00.260206 Performance: 31.928 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:52:02,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 49.854 -33758 5464 -39222 -39222 0.00019049 0.00010001 0.00038097 4.0339e+05 2024-05-09 11:52:37,859 INFO [main.py:798]
{rank 0/128} MD step = 276900 step time: 00:00:00.278934 Performance: 31.928 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:52:51,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 50.3 -33710 5513 -39223 -39223 3.8097e-05 0.00022858 0.00024763 4.0353e+05 2024-05-09 11:53:26,267 INFO [main.py:798]
{rank 0/128} MD step = 277000 step time: 00:00:00.256331 Performance: 31.930 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:53:39,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 49.592 -33710 5435.3 -39145 -39145 0.00024763 0.00010477 0.00030002 4.0369e+05 2024-05-09 11:54:14,207 INFO [main.py:798]
{rank 0/128} MD step = 277100 step time: 00:00:00.269916 Performance: 31.931 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:54:32,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 49.845 -33850 5463.1 -39313 -39313 9.5243e-05 0.00011429 0.00027621 4.0381e+05 2024-05-09 11:55:05,043 INFO [main.py:798]
{rank 0/128} MD step = 277200 step time: 00:00:00.331212 Performance: 31.932 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:55:17,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 50.909 -33587 5579.7 -39167 -39167 0.00022858 0.0001381 0.00027621 4.0398e+05 2024-05-09 11:55:50,300 INFO [main.py:798]
{rank 0/128} MD step = 277300 step time: 00:00:00.391680 Performance: 31.933 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:56:03,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 49.976 -33683 5477.4 -39160 -39160 0.00014287 0.00018096 0.00022858 4.0413e+05 2024-05-09 11:56:34,942 INFO [main.py:798]
{rank 0/128} MD step = 277400 step time: 00:00:00.363908 Performance: 31.935 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 11:56:47,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 50.139 -33822 5495.3 -39317 -39317 0.00021906 -3.8097e-05 0.00036193 4.0426e+05 2024-05-09 11:57:17,754 INFO [main.py:798]
{rank 0/128} MD step = 277500 step time: 00:00:00.350270 Performance: 31.938 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 11:57:34,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 50.242 -33688 5506.6 -39194 -39194 0.00012858 1.9049e-05 0.00024763 4.0443e+05 2024-05-09 11:58:04,987 INFO [main.py:798]
{rank 0/128} MD step = 277600 step time: 00:00:00.381794 Performance: 31.939 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 11:58:18,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 50.272 -33649 5509.9 -39159 -39159 0.00018096 0.00023811 0.00038097 4.0458e+05 2024-05-09 11:58:52,283 INFO [main.py:798]
{rank 0/128} MD step = 277700 step time: 00:00:00.376288 Performance: 31.941 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 11:59:06,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 50.474 -33655 5532 -39187 -39187 0.00015239 0.0003905 0.00021906 4.0475e+05 2024-05-09 11:59:40,063 INFO [main.py:798]
{rank 0/128} MD step = 277800 step time: 00:00:00.257669 Performance: 31.942 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 11:59:53,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 50.932 -33571 5582.2 -39153 -39153 0.00028573 0.00012382 0.00020954 4.0489e+05 2024-05-09 12:00:27,131 INFO [main.py:798]
{rank 0/128} MD step = 277900 step time: 00:00:00.272466 Performance: 31.944 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:00:40,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 49.357 -33797 5409.6 -39207 -39207 0.00025716 0.00034288 0.00030478 4.0502e+05 2024-05-09 12:01:10,908 INFO [main.py:798]
{rank 0/128} MD step = 278000 step time: 00:00:00.264049 Performance: 31.946 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:01:25,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 50.39 -33687 5522.8 -39210 -39210 0.0001381 0.00023811 0.00026668 4.0517e+05 2024-05-09 12:02:06,276 INFO [main.py:798]
{rank 0/128} MD step = 278100 step time: 00:00:00.273823 Performance: 31.946 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:02:18,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 49.541 -33715 5429.8 -39145 -39145 0.00015239 0.00016191 0.00029525 4.0534e+05 2024-05-09 12:02:54,470 INFO [main.py:798]
{rank 0/128} MD step = 278200 step time: 00:00:00.255160 Performance: 31.947 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:03:09,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 50.308 -33640 5513.8 -39153 -39153 -5.7146e-05 0.00015239 0.00049527 4.0547e+05 2024-05-09 12:03:43,817 INFO [main.py:798]
{rank 0/128} MD step = 278300 step time: 00:00:00.259704 Performance: 31.948 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:04:04,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 49.946 -33673 5474.1 -39147 -39147 0.00017144 0.00016191 0.00030478 4.0564e+05 2024-05-09 12:04:39,855 INFO [main.py:798]
{rank 0/128} MD step = 278400 step time: 00:00:00.273805 Performance: 31.947 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:04:54,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 49.751 -33799 5452.7 -39252 -39252 7.6195e-05 0.00026668 0.00016191 4.0575e+05 2024-05-09 12:05:36,157 INFO [main.py:798]
{rank 0/128} MD step = 278500 step time: 00:00:00.306811 Performance: 31.947 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:05:51,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 50.34 -33796 5517.3 -39313 -39313 7.6195e-05 0.00036193 0.00047622 4.0591e+05 2024-05-09 12:06:24,860 INFO [main.py:798]
{rank 0/128} MD step = 278600 step time: 00:00:00.315982 Performance: 31.948 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:06:40,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 49.265 -33644 5399.5 -39043 -39043 -3.8097e-05 3.8097e-05 0.00014287 4.0611e+05 2024-05-09 12:07:11,038 INFO [main.py:798]
{rank 0/128} MD step = 278700 step time: 00:00:00.294288 Performance: 31.950 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:07:22,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 49.093 -33813 5380.6 -39194 -39194 0.00027621 5.7146e-05 0.00028097 4.0627e+05 2024-05-09 12:07:59,603 INFO [main.py:798]
{rank 0/128} MD step = 278800 step time: 00:00:00.331683 Performance: 31.951 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:08:14,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 49.636 -33662 5440.1 -39103 -39103 6.667e-05 0.00020954 0.00026192 4.0643e+05 2024-05-09 12:08:47,820 INFO [main.py:798]
{rank 0/128} MD step = 278900 step time: 00:00:00.382981 Performance: 31.952 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:09:00,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 49.56 -33711 5431.8 -39143 -39143 0.00030478 0.00034288 0.00031907 4.0659e+05 2024-05-09 12:09:35,337 INFO [main.py:798]
{rank 0/128} MD step = 279000 step time: 00:00:00.350980 Performance: 31.954 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:09:49,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 49.925 -33634 5471.8 -39106 -39106 4.7622e-05 0.00028573 0.00034288 4.0671e+05 2024-05-09 12:10:22,923 INFO [main.py:798]
{rank 0/128} MD step = 279100 step time: 00:00:00.337614 Performance: 31.955 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:10:42,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 50.168 -33777 5498.5 -39276 -39276 0.00022858 0.00028573 0.00024763 4.0684e+05 2024-05-09 12:11:16,751 INFO [main.py:798]
{rank 0/128} MD step = 279200 step time: 00:00:00.297361 Performance: 31.955 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:11:32,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 49.812 -33840 5459.4 -39299 -39299 0.00015239 0.00013334 0.00045717 4.0699e+05 2024-05-09 12:12:08,507 INFO [main.py:798]
{rank 0/128} MD step = 279300 step time: 00:00:00.299426 Performance: 31.955 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:12:47,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 50.028 -33621 5483.2 -39104 -39104 0.00020954 0.00014763 0.00036193 4.0716e+05 2024-05-09 12:13:19,011 INFO [main.py:798]
{rank 0/128} MD step = 279400 step time: 00:00:00.301104 Performance: 31.952 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:13:32,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 49.822 -33677 5460.6 -39138 -39138 0.00015239 0.00023811 0.00028097 4.0732e+05 2024-05-09 12:14:06,313 INFO [main.py:798]
{rank 0/128} MD step = 279500 step time: 00:00:00.368326 Performance: 31.953 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:14:21,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 49.664 -33730 5443.2 -39174 -39174 0.00014763 0.00024763 0.00045717 4.075e+05 2024-05-09 12:14:52,264 INFO [main.py:798]
{rank 0/128} MD step = 279600 step time: 00:00:00.316500 Performance: 31.955 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:15:06,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 50.502 -33778 5535.1 -39314 -39314 0.00013334 0.00011429 0.00034288 4.076e+05 2024-05-09 12:15:44,379 INFO [main.py:798]
{rank 0/128} MD step = 279700 step time: 00:00:00.339548 Performance: 31.956 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:15:57,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 49.65 -33894 5441.7 -39336 -39336 0.00019049 0.00015239 0.00037621 4.0775e+05 2024-05-09 12:16:29,806 INFO [main.py:798]
{rank 0/128} MD step = 279800 step time: 00:00:00.304495 Performance: 31.957 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:16:43,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 50.279 -33725 5510.6 -39236 -39236 0.00011429 0.00030478 0.00022858 4.0793e+05 2024-05-09 12:17:16,705 INFO [main.py:798]
{rank 0/128} MD step = 279900 step time: 00:00:00.302606 Performance: 31.959 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:17:30,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 50.037 -33726 5484.1 -39211 -39211 0.00023811 0.00026668 0.00038574 4.081e+05 2024-05-09 12:18:09,446 INFO [main.py:798]
{rank 0/128} MD step = 280000 step time: 00:00:00.341086 Performance: 31.959 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 12:18:21,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 49.566 -33893 5432.5 -39326 -39326 -6.667e-05 0.00015001 0.00024763 4.0823e+05 2024-05-09 12:18:54,688 INFO [main.py:798]
{rank 0/128} MD step = 280100 step time: 00:00:00.317793 Performance: 31.961 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:19:19,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 50.009 -33756 5481 -39237 -39237 0.00022858 0.00026668 0.00026668 4.0837e+05 2024-05-09 12:19:52,619 INFO [main.py:798]
{rank 0/128} MD step = 280200 step time: 00:00:00.321607 Performance: 31.960 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:20:08,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 50.539 -33785 5539.1 -39324 -39324 0.00018096 0.00021906 0.00034288 4.0851e+05 2024-05-09 12:20:42,422 INFO [main.py:798]
{rank 0/128} MD step = 280300 step time: 00:00:00.309353 Performance: 31.961 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:21:12,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 49.995 -33666 5479.5 -39145 -39145 0.00022858 0.00015239 0.00021906 4.0868e+05 2024-05-09 12:21:42,561 INFO [main.py:798]
{rank 0/128} MD step = 280400 step time: 00:00:00.323503 Performance: 31.960 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:22:01,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 50.576 -33714 5543.2 -39257 -39257 4.7622e-05 0.00026668 0.00038097 4.0886e+05 2024-05-09 12:22:32,776 INFO [main.py:798]
{rank 0/128} MD step = 280500 step time: 00:00:00.389303 Performance: 31.961 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:22:47,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 50.463 -33719 5530.8 -39250 -39250 0.00026668 0.00011429 0.00028097 4.0898e+05 2024-05-09 12:23:18,956 INFO [main.py:798]
{rank 0/128} MD step = 280600 step time: 00:00:00.321164 Performance: 31.962 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:23:32,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 49.312 -33849 5404.7 -39254 -39254 0.00030478 0.00013334 0.00027144 4.0917e+05 2024-05-09 12:24:04,435 INFO [main.py:798]
{rank 0/128} MD step = 280700 step time: 00:00:00.271106 Performance: 31.964 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:24:23,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 50.02 -33752 5482.3 -39234 -39234 0.00022858 5.7146e-05 0.00041907 4.0931e+05 2024-05-09 12:24:55,683 INFO [main.py:798]
{rank 0/128} MD step = 280800 step time: 00:00:00.275208 Performance: 31.965 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:25:08,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 50.203 -33724 5502.3 -39227 -39227 0.00011429 0.00028335 0.00028573 4.0949e+05 2024-05-09 12:25:45,966 INFO [main.py:798]
{rank 0/128} MD step = 280900 step time: 00:00:00.296972 Performance: 31.966 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:25:57,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 49.544 -33720 5430.1 -39150 -39150 0.00023811 0.00017144 0.00032383 4.0961e+05 2024-05-09 12:26:29,750 INFO [main.py:798]
{rank 0/128} MD step = 281000 step time: 00:00:00.321113 Performance: 31.968 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:26:42,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 49.658 -33840 5442.6 -39282 -39282 0.00015239 0.00022382 0.00034288 4.0977e+05 2024-05-09 12:27:18,761 INFO [main.py:798]
{rank 0/128} MD step = 281100 step time: 00:00:00.298398 Performance: 31.969 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:27:36,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 49.784 -33804 5456.4 -39260 -39260 0.00020954 0.00015239 0.00030478 4.0993e+05 2024-05-09 12:28:09,091 INFO [main.py:798]
{rank 0/128} MD step = 281200 step time: 00:00:00.306982 Performance: 31.970 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:28:22,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 50.329 -33767 5516.2 -39283 -39283 0.00011429 0.00026668 0.00024763 4.1006e+05 2024-05-09 12:28:55,380 INFO [main.py:798]
{rank 0/128} MD step = 281300 step time: 00:00:00.313424 Performance: 31.971 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:29:07,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 50.347 -33697 5518.1 -39215 -39215 0.00017144 0.00025001 0.00045717 4.1024e+05 2024-05-09 12:29:39,475 INFO [main.py:798]
{rank 0/128} MD step = 281400 step time: 00:00:00.321997 Performance: 31.973 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:29:52,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 49.95 -33791 5474.6 -39265 -39265 0.00016668 8.5719e-05 0.0003905 4.1038e+05 2024-05-09 12:30:25,237 INFO [main.py:798]
{rank 0/128} MD step = 281500 step time: 00:00:00.316752 Performance: 31.975 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:30:39,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 49.426 -33896 5417.1 -39313 -39313 0.00021906 0 0.00027621 4.1054e+05 2024-05-09 12:31:11,766 INFO [main.py:798]
{rank 0/128} MD step = 281600 step time: 00:00:00.352119 Performance: 31.977 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:31:26,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 50.888 -33788 5577.4 -39366 -39366 0.00030478 0.00026668 0.00030478 4.1069e+05 2024-05-09 12:32:00,327 INFO [main.py:798]
{rank 0/128} MD step = 281700 step time: 00:00:00.276920 Performance: 31.978 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-09 12:32:31,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 49.901 -33848 5469.2 -39318 -39318 0.00030478 5.7146e-05 0.00022858 4.1085e+05 2024-05-09 12:33:06,876 INFO [main.py:798]
{rank 0/128} MD step = 281800 step time: 00:00:00.304352 Performance: 31.975 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:33:19,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 49.466 -33791 5421.5 -39213 -39213 0.00030478 0.00022858 0.00029525 4.1102e+05 2024-05-09 12:33:49,510 INFO [main.py:798]
{rank 0/128} MD step = 281900 step time: 00:00:00.273127 Performance: 31.977 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-09 12:34:13,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 50.435 -33758 5527.8 -39286 -39286 0.00019049 0.00013334 0.00032383 4.1114e+05 2024-05-09 12:34:50,890 INFO [main.py:798]
{rank 0/128} MD step = 282000 step time: 00:00:00.347450 Performance: 31.976 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:35:06,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 49.504 -33671 5425.7 -39097 -39097 0.00018572 0.00025716 0.00020477 4.1135e+05 2024-05-09 12:35:44,228 INFO [main.py:798]
{rank 0/128} MD step = 282100 step time: 00:00:00.360951 Performance: 31.976 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 12:35:57,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 50.217 -33702 5503.9 -39206 -39206 0.00020477 0.00017144 0.00032026 4.1147e+05 2024-05-09 12:36:31,067 INFO [main.py:798]
{rank 0/128} MD step = 282200 step time: 00:00:00.344665 Performance: 31.978 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-09 12:36:42,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 49.979 -33880 5477.8 -39358 -39358 8.0957e-05 0.00024763 0.00017144 4.1159e+05 2024-05-09 12:37:14,682 INFO [main.py:798]
{rank 0/128} MD step = 282300 step time: 00:00:00.374787 Performance: 31.980 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:37:29,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 49.464 -33814 5421.3 -39235 -39235 0.00012382 0.00013334 0.00022858 4.1177e+05 2024-05-09 12:38:02,149 INFO [main.py:798]
{rank 0/128} MD step = 282400 step time: 00:00:00.318594 Performance: 31.981 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:38:15,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 50.195 -33754 5501.5 -39256 -39256 0.00011429 5.7146e-05 0.00037145 4.119e+05 2024-05-09 12:38:47,490 INFO [main.py:798]
{rank 0/128} MD step = 282500 step time: 00:00:00.304010 Performance: 31.983 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:39:10,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 50.157 -33762 5497.3 -39260 -39260 0.00014763 0.00028573 0.00030478 4.1207e+05 2024-05-09 12:39:48,850 INFO [main.py:798]
{rank 0/128} MD step = 282600 step time: 00:00:00.344971 Performance: 31.981 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:40:04,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 50.192 -33786 5501.1 -39287 -39287 0.00027621 0.00022858 0.00028573 4.1218e+05 2024-05-09 12:40:37,521 INFO [main.py:798]
{rank 0/128} MD step = 282700 step time: 00:00:00.329795 Performance: 31.983 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:40:52,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 49.683 -33863 5445.4 -39308 -39308 0.00030478 0.00026668 0.00030478 4.1238e+05 2024-05-09 12:41:24,532 INFO [main.py:798]
{rank 0/128} MD step = 282800 step time: 00:00:00.325998 Performance: 31.984 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:41:38,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 49.542 -33742 5429.8 -39172 -39172 0.00028573 0.00014287 0.00015239 4.1255e+05 2024-05-09 12:42:10,591 INFO [main.py:798]
{rank 0/128} MD step = 282900 step time: 00:00:00.357267 Performance: 31.986 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:42:23,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 50.149 -33673 5496.4 -39169 -39169 0.00019049 0.00025716 0.00026668 4.1271e+05 2024-05-09 12:42:54,924 INFO [main.py:798]
{rank 0/128} MD step = 283000 step time: 00:00:00.335234 Performance: 31.988 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:43:08,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 50.879 -33773 5576.4 -39349 -39349 0.00045717 7.6195e-05 0.00043812 4.1285e+05 2024-05-09 12:43:41,497 INFO [main.py:798]
{rank 0/128} MD step = 283100 step time: 00:00:00.339643 Performance: 31.989 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:43:54,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 50.324 -33702 5515.6 -39217 -39217 0.00013334 -7.6195e-05 0.00045717 4.1302e+05 2024-05-09 12:44:25,477 INFO [main.py:798]
{rank 0/128} MD step = 283200 step time: 00:00:00.335076 Performance: 31.991 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:44:38,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 50.123 -33792 5493.6 -39285 -39285 0.00015239 0.00020954 0.0002524 4.1316e+05 2024-05-09 12:45:09,688 INFO [main.py:798]
{rank 0/128} MD step = 283300 step time: 00:00:00.330361 Performance: 31.993 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 12:45:22,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 50.404 -33808 5524.4 -39333 -39333 0.00011429 0.00022858 0.00036193 4.1331e+05 2024-05-09 12:45:54,744 INFO [main.py:798]
{rank 0/128} MD step = 283400 step time: 00:00:00.301317 Performance: 31.995 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:46:16,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 50.328 -33604 5516.1 -39120 -39120 0.00022858 0.00026668 0.00027144 4.135e+05 2024-05-09 12:46:52,718 INFO [main.py:798]
{rank 0/128} MD step = 283500 step time: 00:00:00.312613 Performance: 31.994 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:47:08,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 50.119 -33691 5493.1 -39184 -39184 0.00015239 0.00014525 0.00038097 4.1366e+05 2024-05-09 12:47:40,380 INFO [main.py:798]
{rank 0/128} MD step = 283600 step time: 00:00:00.318304 Performance: 31.996 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:47:58,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 49.758 -33744 5453.6 -39197 -39197 -3.8097e-05 0.00012382 0.00034288 4.138e+05 2024-05-09 12:48:32,103 INFO [main.py:798]
{rank 0/128} MD step = 283700 step time: 00:00:00.338264 Performance: 31.996 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:48:44,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 50.399 -33832 5523.8 -39356 -39356 0.00017144 0 0.0003143 4.1394e+05 2024-05-09 12:49:17,140 INFO [main.py:798]
{rank 0/128} MD step = 283800 step time: 00:00:00.322764 Performance: 31.998 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:49:29,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 50.527 -33664 5537.8 -39202 -39202 0.00026668 0.00010477 0.00022858 4.1413e+05 2024-05-09 12:50:07,394 INFO [main.py:798]
{rank 0/128} MD step = 283900 step time: 00:00:00.317034 Performance: 31.999 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:50:23,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 49.894 -33815 5468.4 -39284 -39284 0.00024763 0.00022858 0.00013334 4.1427e+05 2024-05-09 12:50:58,799 INFO [main.py:798]
{rank 0/128} MD step = 284000 step time: 00:00:00.295153 Performance: 31.999 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:51:11,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 49.672 -33737 5444.1 -39181 -39181 7.6195e-05 0.0002524 0.00038097 4.1443e+05 2024-05-09 12:51:42,949 INFO [main.py:798]
{rank 0/128} MD step = 284100 step time: 00:00:00.310925 Performance: 32.002 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:51:58,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 49.834 -33713 5461.9 -39175 -39175 0.0003143 0.0001762 0.00024763 4.146e+05 2024-05-09 12:52:29,277 INFO [main.py:798]
{rank 0/128} MD step = 284200 step time: 00:00:00.288576 Performance: 32.003 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:52:48,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 49.803 -33735 5458.4 -39193 -39193 0.00014287 0.00019049 0.00026192 4.1475e+05 2024-05-09 12:53:21,390 INFO [main.py:798]
{rank 0/128} MD step = 284300 step time: 00:00:00.334308 Performance: 32.004 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:53:36,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 50.695 -33700 5556.3 -39257 -39257 0.00022858 0.00019049 0.00028573 4.1488e+05 2024-05-09 12:54:10,198 INFO [main.py:798]
{rank 0/128} MD step = 284400 step time: 00:00:00.329699 Performance: 32.005 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:54:22,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 49.602 -33886 5436.4 -39323 -39323 9.5243e-06 0.00030478 0.00034288 4.1502e+05 2024-05-09 12:54:59,806 INFO [main.py:798]
{rank 0/128} MD step = 284500 step time: 00:00:00.364060 Performance: 32.006 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:55:17,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 49.792 -33837 5457.2 -39294 -39294 0.00015239 0.00018096 0.00017144 4.1519e+05 2024-05-09 12:55:47,487 INFO [main.py:798]
{rank 0/128} MD step = 284600 step time: 00:00:00.344482 Performance: 32.007 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:56:11,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 50.322 -33824 5515.3 -39339 -39339 0.00015239 0.00017144 0.0003143 4.1533e+05 2024-05-09 12:56:40,980 INFO [main.py:798]
{rank 0/128} MD step = 284700 step time: 00:00:00.332936 Performance: 32.007 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:56:55,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 49.94 -33784 5473.5 -39258 -39258 0.00026668 1.9049e-05 0.00026192 4.1551e+05 2024-05-09 12:57:25,555 INFO [main.py:798]
{rank 0/128} MD step = 284800 step time: 00:00:00.339678 Performance: 32.009 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:57:36,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 49.774 -33747 5455.3 -39202 -39202 0.00012382 0.00013334 0.00030478 4.1565e+05 2024-05-09 12:58:15,426 INFO [main.py:798]
{rank 0/128} MD step = 284900 step time: 00:00:00.378743 Performance: 32.010 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 12:58:28,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 49.741 -33736 5451.6 -39188 -39188 0.00015239 0.00020954 0.00045717 4.1581e+05 2024-05-09 12:59:00,738 INFO [main.py:798]
{rank 0/128} MD step = 285000 step time: 00:00:00.397074 Performance: 32.012 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 12:59:14,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 50.019 -33787 5482.1 -39269 -39269 0.00025716 0.00020001 0.00024287 4.1595e+05 2024-05-09 12:59:42,557 INFO [main.py:798]
{rank 0/128} MD step = 285100 step time: 00:00:00.283787 Performance: 32.014 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 12:59:57,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 49.906 -33772 5469.7 -39242 -39242 0.00011429 0.00022858 0.00038097 4.1613e+05 2024-05-09 13:00:28,623 INFO [main.py:798]
{rank 0/128} MD step = 285200 step time: 00:00:00.306338 Performance: 32.016 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 13:00:41,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 50.263 -33695 5508.9 -39204 -39204 7.6195e-05 0.00019049 0.00019049 4.1627e+05 2024-05-09 13:01:13,738 INFO [main.py:798]
{rank 0/128} MD step = 285300 step time: 00:00:00.270815 Performance: 32.018 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 13:01:27,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 50.219 -33736 5504.1 -39240 -39240 0.00026668 0.00011429 0.00030478 4.1642e+05 2024-05-09 13:02:01,970 INFO [main.py:798]
{rank 0/128} MD step = 285400 step time: 00:00:00.308701 Performance: 32.019 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 13:02:13,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 49.832 -33788 5461.6 -39249 -39249 0.00026668 0.00011429 0.00020954 4.1659e+05 2024-05-09 13:02:48,319 INFO [main.py:798]
{rank 0/128} MD step = 285500 step time: 00:00:00.342863 Performance: 32.020 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 13:03:01,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 50.534 -33691 5538.6 -39229 -39229 0.00022858 0.00019049 0.00026668 4.1673e+05 2024-05-09 13:03:32,687 INFO [main.py:798]
{rank 0/128} MD step = 285600 step time: 00:00:00.363924 Performance: 32.022 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 13:03:47,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 50.063 -33659 5487 -39146 -39146 0.00025716 0.00020954 0.00026668 4.1692e+05 2024-05-09 13:04:18,679 INFO [main.py:798]
{rank 0/128} MD step = 285700 step time: 00:00:00.348495 Performance: 32.024 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 13:04:32,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 49.633 -33784 5439.9 -39224 -39224 0.00024763 0.00022382 0.0003143 4.1705e+05 2024-05-09 13:05:10,431 INFO [main.py:798]
{rank 0/128} MD step = 285800 step time: 00:00:00.351275 Performance: 32.024 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 13:05:26,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 50.643 -33772 5550.6 -39323 -39323 0.00026668 0.00014287 0.00011429 4.1719e+05 2024-05-09 13:05:59,139 INFO [main.py:798]
{rank 0/128} MD step = 285900 step time: 00:00:00.384323 Performance: 32.026 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 13:06:11,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 49.992 -33718 5479.2 -39197 -39197 0.00015239 7.6195e-05 0.00028573 4.1735e+05 2024-05-09 13:06:42,450 INFO [main.py:798]
{rank 0/128} MD step = 286000 step time: 00:00:00.333037 Performance: 32.028 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 13:06:56,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 49.552 -33707 5430.9 -39138 -39138 0.00032383 0.00020954 0.00019049 4.1754e+05 2024-05-09 13:07:26,908 INFO [main.py:798]
{rank 0/128} MD step = 286100 step time: 00:00:00.360565 Performance: 32.030 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:07:45,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 49.687 -33703 5445.8 -39148 -39148 0.00017144 0.00015239 0.00030478 4.1769e+05 2024-05-09 13:08:19,567 INFO [main.py:798]
{rank 0/128} MD step = 286200 step time: 00:00:00.457108 Performance: 32.030 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:08:31,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 50.442 -33651 5528.5 -39179 -39179 0.00013334 0.00028573 0.00033335 4.1786e+05 2024-05-09 13:09:00,185 INFO [main.py:798]
{rank 0/128} MD step = 286300 step time: 00:00:00.336415 Performance: 32.033 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:09:10,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 50.291 -33686 5512 -39198 -39198 0.00013334 0.00023811 0.00046669 4.18e+05 2024-05-09 13:09:43,629 INFO [main.py:798]
{rank 0/128} MD step = 286400 step time: 00:00:00.345556 Performance: 32.035 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:09:54,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 49.464 -33780 5421.3 -39201 -39201 0.00020954 0.00016191 0.00040002 4.1815e+05 2024-05-09 13:10:26,531 INFO [main.py:798]
{rank 0/128} MD step = 286500 step time: 00:00:00.313905 Performance: 32.037 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:10:39,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 49.582 -33808 5434.3 -39242 -39242 0.0002143 0.00022858 0.00028573 4.183e+05 2024-05-09 13:11:10,724 INFO [main.py:798]
{rank 0/128} MD step = 286600 step time: 00:00:00.293289 Performance: 32.039 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:11:21,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 50.575 -33653 5543.1 -39196 -39196 0.00026668 0.00019049 0.00026668 4.1845e+05 2024-05-09 13:11:55,607 INFO [main.py:798]
{rank 0/128} MD step = 286700 step time: 00:00:00.310415 Performance: 32.041 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:12:13,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 49.741 -33849 5451.7 -39300 -39300 0.00011429 0.00022858 0.00028097 4.1858e+05 2024-05-09 13:12:45,975 INFO [main.py:798]
{rank 0/128} MD step = 286800 step time: 00:00:00.937209 Performance: 32.042 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:13:00,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 49.967 -33772 5476.5 -39248 -39248 0.00015239 0.00024763 0.00034288 4.1873e+05 2024-05-09 13:13:32,910 INFO [main.py:798]
{rank 0/128} MD step = 286900 step time: 00:00:00.308471 Performance: 32.043 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:13:45,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 50.487 -33637 5533.4 -39170 -39170 0.00025716 0.00017144 0.00036193 4.1887e+05 2024-05-09 13:14:19,435 INFO [main.py:798]
{rank 0/128} MD step = 287000 step time: 00:00:00.301050 Performance: 32.045 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 13:14:35,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 50.106 -33641 5491.7 -39132 -39132 0.00026668 0.00021906 0.00030478 4.1903e+05 2024-05-09 13:15:06,318 INFO [main.py:798]
{rank 0/128} MD step = 287100 step time: 00:00:00.296507 Performance: 32.046 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:15:20,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 49.957 -33707 5475.3 -39182 -39182 7.6195e-05 0.00026668 0.00030478 4.1916e+05 2024-05-09 13:15:53,309 INFO [main.py:798]
{rank 0/128} MD step = 287200 step time: 00:00:00.295484 Performance: 32.048 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:16:09,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 49.877 -33670 5466.6 -39136 -39136 0.00024763 0.00011429 0.00026668 4.1934e+05 2024-05-09 13:16:43,568 INFO [main.py:798]
{rank 0/128} MD step = 287300 step time: 00:00:00.320032 Performance: 32.048 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:17:04,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 50.305 -33589 5513.5 -39103 -39103 5.7146e-05 1.9049e-05 0.00024763 4.1952e+05 2024-05-09 13:17:38,979 INFO [main.py:798]
{rank 0/128} MD step = 287400 step time: 00:00:00.315736 Performance: 32.048 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:17:52,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 49.718 -33766 5449.2 -39215 -39215 0.00015239 7.6195e-05 0.00045717 4.1963e+05 2024-05-09 13:18:26,570 INFO [main.py:798]
{rank 0/128} MD step = 287500 step time: 00:00:00.329235 Performance: 32.049 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:18:38,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 49.921 -33671 5471.4 -39142 -39142 0.00024763 0.00026668 0.00033335 4.1981e+05 2024-05-09 13:19:12,782 INFO [main.py:798]
{rank 0/128} MD step = 287600 step time: 00:00:00.320421 Performance: 32.051 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:19:24,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 49.527 -33785 5428.2 -39214 -39214 0.00013334 0.00014287 0.00028573 4.1995e+05 2024-05-09 13:19:57,531 INFO [main.py:798]
{rank 0/128} MD step = 287700 step time: 00:00:00.316101 Performance: 32.053 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:20:11,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 50.349 -33617 5518.3 -39135 -39135 0.00022858 0.00012382 0.00030478 4.2013e+05 2024-05-09 13:20:43,854 INFO [main.py:798]
{rank 0/128} MD step = 287800 step time: 00:00:00.313653 Performance: 32.055 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:20:56,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 50.34 -33799 5517.3 -39316 -39316 0.00019049 0.00022382 0.0003143 4.2024e+05 2024-05-09 13:21:28,011 INFO [main.py:798]
{rank 0/128} MD step = 287900 step time: 00:00:00.363636 Performance: 32.057 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:21:42,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 50.433 -33655 5527.6 -39183 -39183 0.00015239 0.00018096 0.00032383 4.2043e+05 2024-05-09 13:22:16,504 INFO [main.py:798]
{rank 0/128} MD step = 288000 step time: 00:00:00.375125 Performance: 32.058 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:22:37,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 50.566 -33647 5542.1 -39189 -39189 0.0003143 0.00017144 0.00040002 4.2056e+05 2024-05-09 13:23:11,968 INFO [main.py:798]
{rank 0/128} MD step = 288100 step time: 00:00:00.361469 Performance: 32.057 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:23:24,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 50.469 -33661 5531.4 -39193 -39193 0.00015239 0.00019049 0.00029525 4.2073e+05 2024-05-09 13:23:55,070 INFO [main.py:798]
{rank 0/128} MD step = 288200 step time: 00:00:00.368329 Performance: 32.060 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:24:12,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 49.504 -33651 5425.7 -39076 -39076 0.00022858 0.00021906 0.00040955 4.209e+05 2024-05-09 13:24:42,837 INFO [main.py:798]
{rank 0/128} MD step = 288300 step time: 00:00:00.337277 Performance: 32.061 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:25:00,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 50.205 -33694 5502.6 -39196 -39196 0.00013334 0.00022858 0.00030478 4.2103e+05 2024-05-09 13:25:36,573 INFO [main.py:798]
{rank 0/128} MD step = 288400 step time: 00:00:00.344432 Performance: 32.061 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:25:51,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 50.132 -33649 5494.5 -39143 -39143 0.00013334 0.00014287 0.00028573 4.2122e+05 2024-05-09 13:26:24,203 INFO [main.py:798]
{rank 0/128} MD step = 288500 step time: 00:00:00.370095 Performance: 32.062 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 13:26:37,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 50.156 -33732 5497.2 -39230 -39230 0.00017144 0.00022858 0.00040002 4.2134e+05 2024-05-09 13:27:08,279 INFO [main.py:798]
{rank 0/128} MD step = 288600 step time: 00:00:00.329806 Performance: 32.064 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:27:21,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 49.883 -33662 5467.2 -39130 -39130 3.8097e-05 0.00026668 0.00034288 4.2153e+05 2024-05-09 13:27:54,453 INFO [main.py:798]
{rank 0/128} MD step = 288700 step time: 00:00:00.389914 Performance: 32.066 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:28:07,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 49.56 -33801 5431.9 -39233 -39233 0.00025716 1.9049e-05 0.00045717 4.2166e+05 2024-05-09 13:28:44,408 INFO [main.py:798]
{rank 0/128} MD step = 288800 step time: 00:00:00.347795 Performance: 32.067 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:28:56,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 49.548 -33722 5430.5 -39153 -39153 0.00013334 0.00021906 0.00030478 4.2184e+05 2024-05-09 13:29:30,371 INFO [main.py:798]
{rank 0/128} MD step = 288900 step time: 00:00:00.332260 Performance: 32.068 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:29:43,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 49.879 -33793 5466.9 -39260 -39260 0.00012382 0.00022858 0.00028573 4.2195e+05 2024-05-09 13:30:16,870 INFO [main.py:798]
{rank 0/128} MD step = 289000 step time: 00:00:00.366623 Performance: 32.070 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:30:38,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 49.694 -33753 5446.5 -39200 -39200 0.00017144 0.00015239 0.00026668 4.2215e+05 2024-05-09 13:31:09,708 INFO [main.py:798]
{rank 0/128} MD step = 289100 step time: 00:00:00.345691 Performance: 32.070 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:31:27,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 49.676 -33801 5444.6 -39246 -39246 7.1433e-05 0.00029525 0.0004286 4.2229e+05 2024-05-09 13:31:58,615 INFO [main.py:798]
{rank 0/128} MD step = 289200 step time: 00:00:00.334287 Performance: 32.071 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:32:11,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 49.8 -33682 5458.2 -39140 -39140 0.00020954 0.00024763 0.00034288 4.2247e+05 2024-05-09 13:32:42,902 INFO [main.py:798]
{rank 0/128} MD step = 289300 step time: 00:00:00.286399 Performance: 32.073 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:32:56,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 50.727 -33726 5559.7 -39286 -39286 0.00021906 0.00020954 0.00017144 4.2261e+05 2024-05-09 13:33:26,399 INFO [main.py:798]
{rank 0/128} MD step = 289400 step time: 00:00:00.315782 Performance: 32.075 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:33:41,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 49.252 -33899 5398.1 -39297 -39297 0.00019049 0.00011429 0.00052384 4.2276e+05 2024-05-09 13:34:13,249 INFO [main.py:798]
{rank 0/128} MD step = 289500 step time: 00:00:00.319014 Performance: 32.077 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:34:25,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 50.183 -33697 5500.2 -39197 -39197 5.7146e-05 0.00019049 0.00041907 4.2293e+05 2024-05-09 13:34:58,760 INFO [main.py:798]
{rank 0/128} MD step = 289600 step time: 00:00:00.291649 Performance: 32.078 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:35:10,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 50.262 -33735 5508.8 -39244 -39244 0.00026668 0.00011429 0.00021906 4.2309e+05 2024-05-09 13:35:42,855 INFO [main.py:798]
{rank 0/128} MD step = 289700 step time: 00:00:00.292210 Performance: 32.080 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 13:35:55,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 49.4 -33749 5414.3 -39164 -39164 0.00024763 0.00020954 0.00033335 4.2324e+05 2024-05-09 13:36:29,455 INFO [main.py:798]
{rank 0/128} MD step = 289800 step time: 00:00:00.327376 Performance: 32.082 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:36:39,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 50.026 -33687 5482.9 -39170 -39170 0.00013334 0.00015239 0.00029525 4.2339e+05 2024-05-09 13:37:15,472 INFO [main.py:798]
{rank 0/128} MD step = 289900 step time: 00:00:00.298112 Performance: 32.083 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:37:30,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 49.606 -33845 5436.8 -39282 -39282 0 0.00011429 0.00030478 4.2352e+05 2024-05-09 13:38:02,698 INFO [main.py:798]
{rank 0/128} MD step = 290000 step time: 00:00:00.287439 Performance: 32.085 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:38:17,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 49.966 -33749 5476.3 -39225 -39225 0.00019049 0.00013334 0.00033335 4.2369e+05 2024-05-09 13:38:50,860 INFO [main.py:798]
{rank 0/128} MD step = 290100 step time: 00:00:00.342294 Performance: 32.086 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:39:11,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 50.307 -33812 5513.7 -39326 -39326 7.6195e-05 1.9049e-05 0.0003905 4.2382e+05 2024-05-09 13:39:43,032 INFO [main.py:798]
{rank 0/128} MD step = 290200 step time: 00:00:00.371103 Performance: 32.086 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:40:01,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 50.083 -33692 5489.1 -39181 -39181 0.00013334 5.7146e-05 0.00032383 4.24e+05 2024-05-09 13:40:34,183 INFO [main.py:798]
{rank 0/128} MD step = 290300 step time: 00:00:00.377566 Performance: 32.087 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:40:48,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 50.609 -33601 5546.9 -39148 -39148 0.0001381 0.00013334 0.00041907 4.2417e+05 2024-05-09 13:41:18,508 INFO [main.py:798]
{rank 0/128} MD step = 290400 step time: 00:00:00.363714 Performance: 32.089 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:41:34,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 50.494 -33677 5534.2 -39211 -39211 9.5243e-05 0.00016191 0.00024763 4.2428e+05 2024-05-09 13:42:11,763 INFO [main.py:798]
{rank 0/128} MD step = 290500 step time: 00:00:00.394662 Performance: 32.089 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:42:24,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 50.443 -33629 5528.6 -39158 -39158 0.00022858 0.00028573 0.00023097 4.2446e+05 2024-05-09 13:43:01,101 INFO [main.py:798]
{rank 0/128} MD step = 290600 step time: 00:00:00.384633 Performance: 32.090 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:43:13,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 50.306 -33640 5513.6 -39154 -39154 7.6195e-05 0.00030478 0.00018572 4.2459e+05 2024-05-09 13:43:45,654 INFO [main.py:798]
{rank 0/128} MD step = 290700 step time: 00:00:00.342311 Performance: 32.092 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:43:58,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 50.165 -33587 5498.1 -39086 -39086 0.00014287 0.00021906 0.00043812 4.2472e+05 2024-05-09 13:44:29,445 INFO [main.py:798]
{rank 0/128} MD step = 290800 step time: 00:00:00.361824 Performance: 32.094 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:44:44,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 50.488 -33609 5533.6 -39142 -39142 0.00018096 0.00019049 0.00022858 4.2489e+05 2024-05-09 13:45:17,827 INFO [main.py:798]
{rank 0/128} MD step = 290900 step time: 00:00:00.350978 Performance: 32.095 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:45:32,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 49.749 -33747 5452.6 -39200 -39200 0.00030478 -5.7146e-05 0.00037145 4.2501e+05 2024-05-09 13:46:04,816 INFO [main.py:798]
{rank 0/128} MD step = 291000 step time: 00:00:00.328397 Performance: 32.096 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:46:21,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 50.08 -33686 5488.8 -39175 -39175 0.00013334 7.6195e-05 0.00035002 4.2516e+05 2024-05-09 13:46:54,599 INFO [main.py:798]
{rank 0/128} MD step = 291100 step time: 00:00:00.340501 Performance: 32.097 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 13:47:09,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 49.746 -33697 5452.2 -39150 -39150 0.00020954 7.1433e-05 0.00020954 4.2532e+05 2024-05-09 13:47:40,378 INFO [main.py:798]
{rank 0/128} MD step = 291200 step time: 00:00:00.332310 Performance: 32.099 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:47:52,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 49.699 -33772 5447.1 -39220 -39220 0.00015239 0.00016191 0.00026668 4.2546e+05 2024-05-09 13:48:26,948 INFO [main.py:798]
{rank 0/128} MD step = 291300 step time: 00:00:00.336441 Performance: 32.100 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:48:38,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 50.127 -33779 5494 -39273 -39273 0.00012382 0.00015239 0.00030478 4.2561e+05 2024-05-09 13:49:27,112 INFO [main.py:798]
{rank 0/128} MD step = 291400 step time: 00:00:00.328488 Performance: 32.099 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:49:39,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 50.132 -33677 5494.5 -39171 -39171 8.0957e-05 -4.7622e-05 0.00022858 4.2579e+05 2024-05-09 13:50:10,258 INFO [main.py:798]
{rank 0/128} MD step = 291500 step time: 00:00:00.371215 Performance: 32.101 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:50:23,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 49.236 -33807 5396.3 -39203 -39203 0.00016191 0.00034288 0.00023811 4.2597e+05 2024-05-09 13:50:55,036 INFO [main.py:798]
{rank 0/128} MD step = 291600 step time: 00:00:00.367786 Performance: 32.103 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:51:08,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 49.017 -33692 5372.3 -39065 -39065 0.00017144 -8.5719e-05 0.00027621 4.2615e+05 2024-05-09 13:51:38,506 INFO [main.py:798]
{rank 0/128} MD step = 291700 step time: 00:00:00.350183 Performance: 32.105 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 13:51:52,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 49.406 -33763 5414.9 -39178 -39178 0.00022858 0.00015239 0.00038097 4.2629e+05 2024-05-09 13:52:22,900 INFO [main.py:798]
{rank 0/128} MD step = 291800 step time: 00:00:00.363370 Performance: 32.107 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 13:52:33,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 50.233 -33657 5505.6 -39162 -39162 0.00015715 0.00021906 0.00024763 4.2646e+05 2024-05-09 13:53:03,768 INFO [main.py:798]
{rank 0/128} MD step = 291900 step time: 00:00:00.336338 Performance: 32.110 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 13:53:15,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 50.011 -33581 5481.2 -39062 -39062 0.00015239 -2.8573e-05 0.00028573 4.266e+05 2024-05-09 13:53:46,656 INFO [main.py:798]
{rank 0/128} MD step = 292000 step time: 00:00:00.271218 Performance: 32.112 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 13:53:58,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 50.034 -33651 5483.8 -39135 -39135 0.00023811 7.6195e-05 0.00026668 4.2675e+05 2024-05-09 13:54:33,032 INFO [main.py:798]
{rank 0/128} MD step = 292100 step time: 00:00:00.258236 Performance: 32.113 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 13:54:48,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 49.665 -33783 5443.4 -39226 -39226 0.00015239 0.00034288 0.00029525 4.2689e+05 2024-05-09 13:55:22,617 INFO [main.py:798]
{rank 0/128} MD step = 292200 step time: 00:00:00.266002 Performance: 32.114 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 13:55:33,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 51.13 -33534 5603.9 -39138 -39138 4.7622e-05 0.00026668 0.00032383 4.2704e+05 2024-05-09 13:56:07,504 INFO [main.py:798]
{rank 0/128} MD step = 292300 step time: 00:00:00.277738 Performance: 32.116 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 13:56:28,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 50.071 -33753 5487.9 -39241 -39241 0.00029525 7.6195e-05 0.00030954 4.2717e+05 2024-05-09 13:57:00,761 INFO [main.py:798]
{rank 0/128} MD step = 292400 step time: 00:00:00.305616 Performance: 32.116 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 13:57:14,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 50.327 -33628 5515.9 -39144 -39144 0.00011429 0.00021906 0.00022858 4.2732e+05 2024-05-09 13:57:46,680 INFO [main.py:798]
{rank 0/128} MD step = 292500 step time: 00:00:00.310225 Performance: 32.118 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 13:58:02,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 49.805 -33702 5458.7 -39161 -39161 0.00014287 0.00019049 0.00020954 4.2747e+05 2024-05-09 13:58:38,378 INFO [main.py:798]
{rank 0/128} MD step = 292600 step time: 00:00:00.392443 Performance: 32.118 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 13:58:51,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 49.925 -33752 5471.9 -39224 -39224 0.00027621 0.00012382 0.00040002 4.276e+05 2024-05-09 13:59:25,784 INFO [main.py:798]
{rank 0/128} MD step = 292700 step time: 00:00:00.314155 Performance: 32.120 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 13:59:39,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 49.881 -33670 5467 -39137 -39137 0.00011429 0.00024763 0.00026668 4.2776e+05 2024-05-09 14:00:13,826 INFO [main.py:798]
{rank 0/128} MD step = 292800 step time: 00:00:00.308126 Performance: 32.121 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:00:26,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 49.973 -33785 5477.1 -39262 -39262 0.0001381 0.00013334 0.00017144 4.279e+05 2024-05-09 14:01:00,244 INFO [main.py:798]
{rank 0/128} MD step = 292900 step time: 00:00:00.318673 Performance: 32.122 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:01:14,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 50.504 -33618 5535.3 -39153 -39153 3.8097e-05 0.00026668 0.00038097 4.2806e+05 2024-05-09 14:01:43,994 INFO [main.py:798]
{rank 0/128} MD step = 293000 step time: 00:00:00.321309 Performance: 32.124 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:01:57,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 50.484 -33635 5533.1 -39168 -39168 0.00017144 7.6195e-05 0.00040955 4.2821e+05 2024-05-09 14:02:37,394 INFO [main.py:798]
{rank 0/128} MD step = 293100 step time: 00:00:00.319229 Performance: 32.124 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:02:51,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 49.861 -33756 5464.8 -39221 -39221 0.00025716 0.00015239 0.00051908 4.2836e+05 2024-05-09 14:03:24,236 INFO [main.py:798]
{rank 0/128} MD step = 293200 step time: 00:00:00.317342 Performance: 32.126 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:03:39,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 50.794 -33624 5567.1 -39191 -39191 0.00022858 0.00032383 0.00030478 4.2851e+05 2024-05-09 14:04:12,110 INFO [main.py:798]
{rank 0/128} MD step = 293300 step time: 00:00:00.334272 Performance: 32.127 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:04:23,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 49.849 -33628 5463.6 -39091 -39091 0.00017144 0.00019049 0.00034288 4.287e+05 2024-05-09 14:04:59,695 INFO [main.py:798]
{rank 0/128} MD step = 293400 step time: 00:00:00.330197 Performance: 32.128 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:05:11,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 50.394 -33731 5523.3 -39254 -39254 7.6195e-05 -1.9049e-05 0.00028573 4.2882e+05 2024-05-09 14:05:43,717 INFO [main.py:798]
{rank 0/128} MD step = 293500 step time: 00:00:00.361723 Performance: 32.130 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:06:05,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 49.527 -33795 5428.2 -39223 -39223 0.00013334 0.00027144 0.00036193 4.2896e+05 2024-05-09 14:06:40,089 INFO [main.py:798]
{rank 0/128} MD step = 293600 step time: 00:00:00.357647 Performance: 32.130 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:06:53,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 50.427 -33737 5526.9 -39264 -39264 0.00017144 0.00026668 0.00019049 4.2912e+05 2024-05-09 14:07:28,302 INFO [main.py:798]
{rank 0/128} MD step = 293700 step time: 00:00:00.316905 Performance: 32.131 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 14:07:41,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 49.517 -33593 5427.1 -39020 -39020 0.00023811 0.00020954 0.0004286 4.2927e+05 2024-05-09 14:08:14,954 INFO [main.py:798]
{rank 0/128} MD step = 293800 step time: 00:00:00.309305 Performance: 32.132 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:08:29,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 49.5 -33679 5425.3 -39104 -39104 0.0003905 -3.8097e-05 0.00023811 4.2943e+05 2024-05-09 14:09:01,790 INFO [main.py:798]
{rank 0/128} MD step = 293900 step time: 00:00:00.361491 Performance: 32.134 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:09:15,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 49.949 -33779 5474.5 -39253 -39253 0.00023335 0.00019049 0.00038097 4.2958e+05 2024-05-09 14:09:49,558 INFO [main.py:798]
{rank 0/128} MD step = 294000 step time: 00:00:00.333898 Performance: 32.135 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:10:04,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 49.877 -33571 5466.6 -39038 -39038 0.00020954 0.00016191 0.00027621 4.2976e+05 2024-05-09 14:10:36,740 INFO [main.py:798]
{rank 0/128} MD step = 294100 step time: 00:00:00.400090 Performance: 32.136 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:10:51,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 50 -33662 5480 -39142 -39142 0.00036907 0.00021906 0.00026668 4.2988e+05 2024-05-09 14:11:22,271 INFO [main.py:798]
{rank 0/128} MD step = 294200 step time: 00:00:00.341845 Performance: 32.138 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:11:34,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 50.301 -33665 5513.1 -39178 -39178 0.00017144 0.00024763 0.00032383 4.3006e+05 2024-05-09 14:12:06,126 INFO [main.py:798]
{rank 0/128} MD step = 294300 step time: 00:00:00.358233 Performance: 32.140 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:12:19,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 49.929 -33650 5472.3 -39122 -39122 6.667e-05 0.00015239 0.00013334 4.3022e+05 2024-05-09 14:12:52,178 INFO [main.py:798]
{rank 0/128} MD step = 294400 step time: 00:00:00.341950 Performance: 32.142 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:13:06,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 50.23 -33746 5505.2 -39252 -39252 0.00015239 0.00022858 0.00038097 4.3035e+05 2024-05-09 14:13:34,867 INFO [main.py:798]
{rank 0/128} MD step = 294500 step time: 00:00:00.360036 Performance: 32.144 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:13:48,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 50.223 -33649 5504.5 -39154 -39154 0.00017144 9.5243e-05 0.00030478 4.3053e+05 2024-05-09 14:14:20,630 INFO [main.py:798]
{rank 0/128} MD step = 294600 step time: 00:00:00.319204 Performance: 32.145 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:14:44,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 49.791 -33755 5457.2 -39212 -39212 0.00022858 0.00020954 0.00028573 4.3069e+05 2024-05-09 14:15:15,603 INFO [main.py:798]
{rank 0/128} MD step = 294700 step time: 00:00:00.380147 Performance: 32.145 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:15:29,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 50.884 -33783 5577 -39360 -39360 0.00025716 0.00012144 0.00026668 4.308e+05 2024-05-09 14:16:01,795 INFO [main.py:798]
{rank 0/128} MD step = 294800 step time: 00:00:00.353689 Performance: 32.147 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:16:16,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 50.038 -33724 5484.2 -39208 -39208 0.00019049 0.00026668 0.00032383 4.31e+05 2024-05-09 14:16:46,112 INFO [main.py:798]
{rank 0/128} MD step = 294900 step time: 00:00:00.306782 Performance: 32.149 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:17:04,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 50.266 -33730 5509.3 -39239 -39239 0.00011429 0.00030478 0.00030478 4.3116e+05 2024-05-09 14:17:37,676 INFO [main.py:798]
{rank 0/128} MD step = 295000 step time: 00:00:00.323431 Performance: 32.149 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 14:17:52,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 49.825 -33739 5460.8 -39200 -39200 0.00021906 0.00016191 0.00028573 4.313e+05 2024-05-09 14:18:25,075 INFO [main.py:798]
{rank 0/128} MD step = 295100 step time: 00:00:00.343555 Performance: 32.150 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:18:37,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 50.774 -33643 5564.9 -39208 -39208 0.00011429 0.00022858 0.00024763 4.3147e+05 2024-05-09 14:19:08,112 INFO [main.py:798]
{rank 0/128} MD step = 295200 step time: 00:00:00.294052 Performance: 32.153 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:19:22,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 49.374 -33774 5411.4 -39186 -39186 0.00019763 0.00016191 0.00024763 4.3163e+05 2024-05-09 14:20:01,121 INFO [main.py:798]
{rank 0/128} MD step = 295300 step time: 00:00:00.306499 Performance: 32.153 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:20:16,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 49.912 -33786 5470.4 -39256 -39256 0.00029525 0.00014287 0.00019049 4.3176e+05 2024-05-09 14:20:47,443 INFO [main.py:798]
{rank 0/128} MD step = 295400 step time: 00:00:00.276339 Performance: 32.154 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:21:06,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 49.888 -33694 5467.8 -39162 -39162 0.00019049 0.00026192 0.00036193 4.3193e+05 2024-05-09 14:21:40,712 INFO [main.py:798]
{rank 0/128} MD step = 295500 step time: 00:00:00.281288 Performance: 32.154 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:21:58,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 50.427 -33729 5526.9 -39256 -39256 5.7146e-05 0.00020001 0.00044764 4.3209e+05 2024-05-09 14:22:31,878 INFO [main.py:798]
{rank 0/128} MD step = 295600 step time: 00:00:00.333335 Performance: 32.155 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:23:01,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 49.787 -33661 5456.7 -39118 -39118 0.00019049 0.00011429 0.00032383 4.3225e+05 2024-05-09 14:23:43,333 INFO [main.py:798]
{rank 0/128} MD step = 295700 step time: 00:00:00.324711 Performance: 32.151 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:24:00,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 49.456 -33703 5420.4 -39123 -39123 0.00020001 0.00013334 0.00040955 4.3238e+05 2024-05-09 14:24:31,382 INFO [main.py:798]
{rank 0/128} MD step = 295800 step time: 00:00:00.290968 Performance: 32.152 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:24:45,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 49.965 -33697 5476.2 -39173 -39173 3.8097e-05 0.00015239 0.00023335 4.3255e+05 2024-05-09 14:25:17,224 INFO [main.py:798]
{rank 0/128} MD step = 295900 step time: 00:00:00.300234 Performance: 32.154 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:25:31,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 49.927 -33777 5472.1 -39249 -39249 0.00026668 0.00015239 0.00038097 4.3272e+05 2024-05-09 14:26:02,970 INFO [main.py:798]
{rank 0/128} MD step = 296000 step time: 00:00:00.280952 Performance: 32.156 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:26:15,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 49.611 -33784 5437.4 -39221 -39221 0.00010477 0.00013334 0.00040002 4.3289e+05 2024-05-09 14:26:47,345 INFO [main.py:798]
{rank 0/128} MD step = 296100 step time: 00:00:00.320915 Performance: 32.157 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:27:00,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 49.943 -33792 5473.8 -39266 -39266 0.00011429 0.00010477 0.00024763 4.3301e+05 2024-05-09 14:27:32,513 INFO [main.py:798]
{rank 0/128} MD step = 296200 step time: 00:00:00.326194 Performance: 32.159 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:27:48,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 50.009 -33737 5481 -39218 -39218 7.6195e-05 0.00020954 0.00024763 4.3319e+05 2024-05-09 14:28:27,370 INFO [main.py:798]
{rank 0/128} MD step = 296300 step time: 00:00:00.318372 Performance: 32.159 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:28:44,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 51.12 -33717 5602.9 -39320 -39320 0.00021906 9.5243e-05 0.00043812 4.3334e+05 2024-05-09 14:29:17,492 INFO [main.py:798]
{rank 0/128} MD step = 296400 step time: 00:00:00.342821 Performance: 32.160 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:29:32,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 50.389 -33815 5522.7 -39338 -39338 0.00022858 3.8097e-05 0.00022858 4.3348e+05 2024-05-09 14:30:05,349 INFO [main.py:798]
{rank 0/128} MD step = 296500 step time: 00:00:00.362527 Performance: 32.161 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:30:21,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 50.733 -33628 5560.4 -39188 -39188 7.6195e-05 0.00015239 0.0003143 4.3364e+05 2024-05-09 14:30:54,567 INFO [main.py:798]
{rank 0/128} MD step = 296600 step time: 00:00:00.361785 Performance: 32.162 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:31:10,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 50.409 -33758 5524.9 -39283 -39283 0.00019049 0.00019049 0.00034288 4.3381e+05 2024-05-09 14:31:41,059 INFO [main.py:798]
{rank 0/128} MD step = 296700 step time: 00:00:00.366471 Performance: 32.163 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:31:57,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 49.72 -33802 5449.4 -39251 -39251 -3.8097e-05 0.00019049 0.0003143 4.3394e+05 2024-05-09 14:32:28,316 INFO [main.py:798]
{rank 0/128} MD step = 296800 step time: 00:00:00.321195 Performance: 32.165 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:32:52,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 49.967 -33753 5476.4 -39229 -39229 0.00020954 0.00014287 0.00041907 4.3412e+05 2024-05-09 14:33:33,322 INFO [main.py:798]
{rank 0/128} MD step = 296900 step time: 00:00:00.372444 Performance: 32.162 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:33:44,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 49.999 -33687 5479.9 -39167 -39167 0.0002143 0.00013334 0.00034288 4.3429e+05 2024-05-09 14:34:19,561 INFO [main.py:798]
{rank 0/128} MD step = 297000 step time: 00:00:00.384317 Performance: 32.164 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:34:39,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 49.951 -33883 5474.7 -39358 -39358 0.00010953 0.00015239 0.00036193 4.3441e+05 2024-05-09 14:35:11,690 INFO [main.py:798]
{rank 0/128} MD step = 297100 step time: 00:00:00.359388 Performance: 32.164 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:35:26,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 50.007 -33829 5480.9 -39310 -39310 -1.9049e-05 0.00013334 0.00034288 4.3458e+05 2024-05-09 14:36:00,964 INFO [main.py:798]
{rank 0/128} MD step = 297200 step time: 00:00:00.399889 Performance: 32.165 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 14:36:14,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 49.405 -33761 5414.8 -39176 -39176 0.00026668 0.00020954 0.00034288 4.3475e+05 2024-05-09 14:36:45,403 INFO [main.py:798]
{rank 0/128} MD step = 297300 step time: 00:00:00.415443 Performance: 32.167 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:36:58,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 49.659 -33780 5442.7 -39222 -39222 0.00017144 0.00014287 0.00045717 4.3486e+05 2024-05-09 14:37:29,304 INFO [main.py:798]
{rank 0/128} MD step = 297400 step time: 00:00:00.318677 Performance: 32.169 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:37:43,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 49.5 -33814 5425.3 -39240 -39240 0.00023811 7.1433e-05 0.00028573 4.3504e+05 2024-05-09 14:38:13,093 INFO [main.py:798]
{rank 0/128} MD step = 297500 step time: 00:00:00.279312 Performance: 32.171 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:38:23,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 50.395 -33688 5523.4 -39211 -39211 0.00019049 0.00020954 0.00028573 4.3521e+05 2024-05-09 14:39:00,183 INFO [main.py:798]
{rank 0/128} MD step = 297600 step time: 00:00:00.271995 Performance: 32.172 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:39:14,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 50.503 -33649 5535.2 -39184 -39184 0.00033335 0.00012858 0.00025716 4.3537e+05 2024-05-09 14:39:48,618 INFO [main.py:798]
{rank 0/128} MD step = 297700 step time: 00:00:00.314986 Performance: 32.173 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:40:00,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 51.124 -33661 5603.3 -39264 -39264 0.00015239 0.00030478 0.00038574 4.3553e+05 2024-05-09 14:40:33,028 INFO [main.py:798]
{rank 0/128} MD step = 297800 step time: 00:00:00.340771 Performance: 32.175 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:40:46,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 50.712 -33684 5558.1 -39242 -39242 9.5243e-05 0.00019049 0.00045717 4.3567e+05 2024-05-09 14:41:26,017 INFO [main.py:798]
{rank 0/128} MD step = 297900 step time: 00:00:00.346543 Performance: 32.175 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:41:44,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 50.049 -33712 5485.5 -39197 -39197 0.00024763 0.00034288 0.00026668 4.3582e+05 2024-05-09 14:42:16,772 INFO [main.py:798]
{rank 0/128} MD step = 298000 step time: 00:00:00.311122 Performance: 32.176 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:42:30,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 50.886 -33755 5577.2 -39332 -39332 0.00030478 4.7622e-05 0.0003524 4.3594e+05 2024-05-09 14:43:08,580 INFO [main.py:798]
{rank 0/128} MD step = 298100 step time: 00:00:00.322126 Performance: 32.176 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:43:22,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 50.269 -33607 5509.5 -39116 -39116 0 6.667e-05 0.00041907 4.361e+05 2024-05-09 14:43:52,941 INFO [main.py:798]
{rank 0/128} MD step = 298200 step time: 00:00:00.278524 Performance: 32.178 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:44:05,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 50.718 -33742 5558.8 -39301 -39301 0.00013334 -9.5243e-05 0.00040002 4.3625e+05 2024-05-09 14:44:42,106 INFO [main.py:798]
{rank 0/128} MD step = 298300 step time: 00:00:00.368760 Performance: 32.179 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:44:56,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 49.521 -33886 5427.5 -39314 -39314 0.00018096 1.9049e-05 0.00028573 4.364e+05 2024-05-09 14:45:29,900 INFO [main.py:798]
{rank 0/128} MD step = 298400 step time: 00:00:00.352641 Performance: 32.180 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:45:46,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 50.064 -33744 5487.1 -39231 -39231 0.00013334 0.00015239 0.00034288 4.3658e+05 2024-05-09 14:46:18,885 INFO [main.py:798]
{rank 0/128} MD step = 298500 step time: 00:00:00.299916 Performance: 32.181 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:46:29,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 50.199 -33810 5501.8 -39312 -39312 0.00026668 0.00015239 0.00044764 4.3671e+05 2024-05-09 14:47:10,919 INFO [main.py:798]
{rank 0/128} MD step = 298600 step time: 00:00:00.313948 Performance: 32.181 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:47:23,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 49.772 -33736 5455.1 -39191 -39191 0.00025716 0.00015239 0.00026668 4.3682e+05 2024-05-09 14:47:56,133 INFO [main.py:798]
{rank 0/128} MD step = 298700 step time: 00:00:00.327612 Performance: 32.183 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 14:48:08,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 50.507 -33735 5535.7 -39271 -39271 8.5719e-05 -0.00013334 0.00026668 4.3699e+05 2024-05-09 14:48:40,230 INFO [main.py:798]
{rank 0/128} MD step = 298800 step time: 00:00:00.338864 Performance: 32.185 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:48:55,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 50.094 -33731 5490.4 -39221 -39221 4.286e-05 0.00012382 0.00034288 4.3715e+05 2024-05-09 14:49:26,080 INFO [main.py:798]
{rank 0/128} MD step = 298900 step time: 00:00:00.313827 Performance: 32.187 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:49:39,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 50.123 -33774 5493.5 -39268 -39268 0.00030478 0.00019049 0.00035716 4.3731e+05 2024-05-09 14:50:10,195 INFO [main.py:798]
{rank 0/128} MD step = 299000 step time: 00:00:00.303482 Performance: 32.189 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:50:41,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 49.972 -33847 5477 -39324 -39324 0.00017144 0.00022025 0.00030478 4.3744e+05 2024-05-09 14:51:16,622 INFO [main.py:798]
{rank 0/128} MD step = 299100 step time: 00:00:00.351294 Performance: 32.186 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:51:28,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 50.318 -33815 5514.9 -39329 -39329 0.00012382 0.00018096 0.00040002 4.3759e+05 2024-05-09 14:52:03,396 INFO [main.py:798]
{rank 0/128} MD step = 299200 step time: 00:00:00.326922 Performance: 32.187 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:52:27,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 49.594 -33811 5435.5 -39247 -39247 0.00028573 0.0002524 0.00034288 4.3776e+05 2024-05-09 14:53:01,113 INFO [main.py:798]
{rank 0/128} MD step = 299300 step time: 00:00:00.292616 Performance: 32.187 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:53:13,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 49.793 -33823 5457.4 -39281 -39281 0.00023811 0.00022858 0.00043812 4.379e+05 2024-05-09 14:53:48,832 INFO [main.py:798]
{rank 0/128} MD step = 299400 step time: 00:00:00.389428 Performance: 32.188 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:54:01,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 49.519 -33852 5427.4 -39280 -39280 -3.8097e-05 0.00024763 0.00024763 4.3807e+05 2024-05-09 14:54:33,318 INFO [main.py:798]
{rank 0/128} MD step = 299500 step time: 00:00:00.372989 Performance: 32.190 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:54:46,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 50.136 -33712 5494.9 -39207 -39207 7.6195e-05 7.6195e-05 0.00028573 4.3824e+05 2024-05-09 14:55:16,981 INFO [main.py:798]
{rank 0/128} MD step = 299600 step time: 00:00:00.315227 Performance: 32.192 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 14:55:31,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 50.329 -33719 5516.2 -39236 -39236 0.00024763 0.00029525 0.00047146 4.3838e+05 2024-05-09 14:56:01,321 INFO [main.py:798]
{rank 0/128} MD step = 299700 step time: 00:00:00.326288 Performance: 32.194 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 14:56:15,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 49.813 -33759 5459.6 -39218 -39218 0.00022858 6.667e-05 0.00028573 4.3852e+05 2024-05-09 14:56:48,135 INFO [main.py:798]
{rank 0/128} MD step = 299800 step time: 00:00:00.351132 Performance: 32.195 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 14:57:02,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 48.968 -33875 5367 -39242 -39242 2.8573e-05 0.00017144 0.0003905 4.3869e+05 2024-05-09 14:57:34,454 INFO [main.py:798]
{rank 0/128} MD step = 299900 step time: 00:00:00.328639 Performance: 32.196 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 14:57:48,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 50.328 -33696 5516 -39212 -39212 0.00030478 0.00026668 0.00020954 4.3886e+05 2024-05-09 14:58:23,168 INFO [main.py:798]
{rank 0/128} MD step = 300000 step time: 00:00:00.316167 Performance: 32.197 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 14:58:47,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 49.82 -33574 5460.4 -39034 -39034 0.00019049 -6.1908e-05 0.00026668 4.3906e+05 2024-05-09 14:59:22,492 INFO [main.py:798]
{rank 0/128} MD step = 300100 step time: 00:00:00.315901 Performance: 32.196 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 14:59:40,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 50.718 -33680 5558.8 -39239 -39239 0.00026668 0 0.00015239 4.392e+05 2024-05-09 15:00:16,440 INFO [main.py:798]
{rank 0/128} MD step = 300200 step time: 00:00:00.331071 Performance: 32.196 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 15:00:29,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 51.064 -33612 5596.7 -39209 -39209 0.00022858 9.5243e-05 0.00029049 4.3934e+05 2024-05-09 15:00:59,944 INFO [main.py:798]
{rank 0/128} MD step = 300300 step time: 00:00:00.291470 Performance: 32.198 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 15:01:17,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 50.448 -33685 5529.2 -39214 -39214 4.7622e-05 0.00011429 0.0003524 4.3946e+05 2024-05-09 15:01:49,344 INFO [main.py:798]
{rank 0/128} MD step = 300400 step time: 00:00:00.311531 Performance: 32.199 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 15:02:03,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 49.97 -33839 5476.8 -39316 -39316 0.00015239 0.00015239 0.00045717 4.396e+05 2024-05-09 15:02:37,153 INFO [main.py:798]
{rank 0/128} MD step = 300500 step time: 00:00:00.368625 Performance: 32.200 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 15:02:51,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 50.135 -33726 5494.9 -39221 -39221 0.00012382 0.00026668 0.00037145 4.3977e+05 2024-05-09 15:03:26,670 INFO [main.py:798]
{rank 0/128} MD step = 300600 step time: 00:00:00.337090 Performance: 32.201 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 15:03:40,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 50.314 -33658 5514.5 -39173 -39173 0.00026668 0.00022858 0.00040002 4.3995e+05 2024-05-09 15:04:12,116 INFO [main.py:798]
{rank 0/128} MD step = 300700 step time: 00:00:00.316135 Performance: 32.203 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:04:36,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 49.776 -33612 5455.6 -39067 -39067 0.00022858 0.00015239 0.00020001 4.4012e+05 2024-05-09 15:05:09,333 INFO [main.py:798]
{rank 0/128} MD step = 300800 step time: 00:00:00.358493 Performance: 32.202 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:05:23,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 50.051 -33793 5485.7 -39279 -39279 0.00024763 0.00017144 0.00028573 4.4026e+05 2024-05-09 15:05:58,502 INFO [main.py:798]
{rank 0/128} MD step = 300900 step time: 00:00:00.353620 Performance: 32.203 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:06:11,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 49.795 -33668 5457.6 -39126 -39126 0.00015239 0.00019049 0.00017144 4.4044e+05 2024-05-09 15:06:42,931 INFO [main.py:798]
{rank 0/128} MD step = 301000 step time: 00:00:00.332506 Performance: 32.205 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:06:56,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 49.223 -33888 5394.9 -39283 -39283 0.00019049 7.6195e-05 0.00030478 4.4056e+05 2024-05-09 15:07:30,508 INFO [main.py:798]
{rank 0/128} MD step = 301100 step time: 00:00:00.326972 Performance: 32.206 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:07:51,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 50.276 -33845 5510.3 -39356 -39356 0.00011429 0.00022858 0.00037145 4.407e+05 2024-05-09 15:08:23,652 INFO [main.py:798]
{rank 0/128} MD step = 301200 step time: 00:00:00.321971 Performance: 32.206 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:08:37,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 50.593 -33737 5545.1 -39282 -39282 0.00015239 0.00017144 0.00019525 4.4086e+05 2024-05-09 15:09:10,256 INFO [main.py:798]
{rank 0/128} MD step = 301300 step time: 00:00:00.374993 Performance: 32.207 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:09:24,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 50.161 -33775 5497.7 -39273 -39273 0.00012382 -3.8097e-05 0.0003524 4.4103e+05 2024-05-09 15:09:55,433 INFO [main.py:798]
{rank 0/128} MD step = 301400 step time: 00:00:00.349490 Performance: 32.209 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:10:07,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 49.707 -33769 5448 -39217 -39217 0.00011429 0.00013334 0.00038097 4.4117e+05 2024-05-09 15:10:38,715 INFO [main.py:798]
{rank 0/128} MD step = 301500 step time: 00:00:00.305152 Performance: 32.211 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:10:50,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 49.536 -33893 5429.2 -39323 -39323 0.00020001 0.00014763 0.00026668 4.413e+05 2024-05-09 15:11:22,770 INFO [main.py:798]
{rank 0/128} MD step = 301600 step time: 00:00:00.298718 Performance: 32.213 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:11:36,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 50.058 -33718 5486.4 -39204 -39204 0.00022858 0.00020954 0.00045241 4.4146e+05 2024-05-09 15:12:10,133 INFO [main.py:798]
{rank 0/128} MD step = 301700 step time: 00:00:00.317423 Performance: 32.214 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:12:23,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 50.517 -33663 5536.8 -39200 -39200 0.00022858 0.00028573 0.00036193 4.416e+05 2024-05-09 15:12:55,019 INFO [main.py:798]
{rank 0/128} MD step = 301800 step time: 00:00:00.306615 Performance: 32.216 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:13:07,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 49.754 -33766 5453.1 -39219 -39219 0.00017144 0.00011429 0.00051431 4.4174e+05 2024-05-09 15:13:38,469 INFO [main.py:798]
{rank 0/128} MD step = 301900 step time: 00:00:00.305474 Performance: 32.218 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 15:13:51,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 49.79 -33742 5457 -39199 -39199 0.00022858 0.00024763 0.00030478 4.4189e+05 2024-05-09 15:14:22,964 INFO [main.py:798]
{rank 0/128} MD step = 302000 step time: 00:00:00.330239 Performance: 32.220 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:14:38,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 49.836 -33837 5462.1 -39299 -39299 0.00020954 0.00011429 0.00036193 4.4202e+05 2024-05-09 15:15:10,699 INFO [main.py:798]
{rank 0/128} MD step = 302100 step time: 00:00:00.303494 Performance: 32.221 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:15:36,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 50.104 -33665 5491.5 -39156 -39156 0.00019049 3.8097e-05 0.00028573 4.4221e+05 2024-05-09 15:16:11,092 INFO [main.py:798]
{rank 0/128} MD step = 302200 step time: 00:00:00.354992 Performance: 32.220 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:16:27,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 49.963 -33766 5476 -39242 -39242 7.6195e-05 0.00013334 0.00030478 4.4235e+05 2024-05-09 15:16:57,506 INFO [main.py:798]
{rank 0/128} MD step = 302300 step time: 00:00:00.276874 Performance: 32.221 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:17:10,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 50.222 -33697 5504.4 -39202 -39202 0.00024763 0.00020954 0.00041907 4.4249e+05 2024-05-09 15:17:43,836 INFO [main.py:798]
{rank 0/128} MD step = 302400 step time: 00:00:00.292295 Performance: 32.223 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:18:02,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 50.415 -33649 5525.5 -39175 -39175 0.00020954 0.00011429 0.00048574 4.4265e+05 2024-05-09 15:18:35,716 INFO [main.py:798]
{rank 0/128} MD step = 302500 step time: 00:00:00.284642 Performance: 32.223 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:18:50,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 50.54 -33626 5539.2 -39166 -39166 0.00028573 0.00015239 0.00045717 4.4281e+05 2024-05-09 15:19:22,402 INFO [main.py:798]
{rank 0/128} MD step = 302600 step time: 00:00:00.276224 Performance: 32.224 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:19:35,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 49.324 -33823 5405.9 -39228 -39228 0.00026668 -3.8097e-05 0.00038097 4.4299e+05 2024-05-09 15:20:06,948 INFO [main.py:798]
{rank 0/128} MD step = 302700 step time: 00:00:00.281605 Performance: 32.226 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:20:20,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 50.236 -33748 5505.9 -39254 -39254 0.00024763 0.00021906 0.00026668 4.4315e+05 2024-05-09 15:20:51,617 INFO [main.py:798]
{rank 0/128} MD step = 302800 step time: 00:00:00.279154 Performance: 32.228 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:21:07,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 50.664 -33659 5552.8 -39211 -39211 0.00030478 0.00017144 0.00046669 4.4329e+05 2024-05-09 15:21:40,454 INFO [main.py:798]
{rank 0/128} MD step = 302900 step time: 00:00:00.276091 Performance: 32.229 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:21:59,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 49.803 -33844 5458.5 -39303 -39303 0.00015239 0.00024763 0.00034288 4.4344e+05 2024-05-09 15:22:32,038 INFO [main.py:798]
{rank 0/128} MD step = 303000 step time: 00:00:00.274568 Performance: 32.229 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:22:48,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 49.578 -33801 5433.8 -39235 -39235 0.00025716 0.00020954 0.00028097 4.436e+05 2024-05-09 15:23:22,397 INFO [main.py:798]
{rank 0/128} MD step = 303100 step time: 00:00:00.368857 Performance: 32.230 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:23:37,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 50.956 -33695 5584.8 -39280 -39280 0.00015239 0.00015239 0.00040002 4.4375e+05 2024-05-09 15:24:11,507 INFO [main.py:798]
{rank 0/128} MD step = 303200 step time: 00:00:00.295740 Performance: 32.231 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:24:23,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 49.499 -33741 5425.2 -39166 -39166 0.00015239 0.00024763 0.00029049 4.4392e+05 2024-05-09 15:24:58,429 INFO [main.py:798]
{rank 0/128} MD step = 303300 step time: 00:00:00.328520 Performance: 32.232 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:25:09,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 50.158 -33786 5497.4 -39283 -39283 0.00013334 0.00011429 0.00026668 4.4408e+05 2024-05-09 15:25:41,674 INFO [main.py:798]
{rank 0/128} MD step = 303400 step time: 00:00:00.359887 Performance: 32.234 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:25:58,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 50.035 -33681 5483.9 -39165 -39165 0.00034288 0.00024763 0.00037621 4.4425e+05 2024-05-09 15:26:30,656 INFO [main.py:798]
{rank 0/128} MD step = 303500 step time: 00:00:00.370016 Performance: 32.235 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 15:26:45,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 49.944 -33750 5474 -39224 -39224 0.00026668 3.8097e-05 0.00047146 4.4439e+05 2024-05-09 15:27:17,309 INFO [main.py:798]
{rank 0/128} MD step = 303600 step time: 00:00:00.324096 Performance: 32.237 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:27:31,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 50.047 -33775 5485.2 -39261 -39261 0.00025716 0.00015715 0.00032383 4.4454e+05 2024-05-09 15:27:59,966 INFO [main.py:798]
{rank 0/128} MD step = 303700 step time: 00:00:00.360046 Performance: 32.239 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:28:12,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 49.788 -33825 5456.8 -39282 -39282 0.00024763 0.00023811 0.00019525 4.4472e+05 2024-05-09 15:28:44,557 INFO [main.py:798]
{rank 0/128} MD step = 303800 step time: 00:00:00.320618 Performance: 32.240 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:28:57,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 48.978 -33849 5368 -39217 -39217 0.00020954 0.00013334 0.00028573 4.4487e+05 2024-05-09 15:29:35,777 INFO [main.py:798]
{rank 0/128} MD step = 303900 step time: 00:00:00.263653 Performance: 32.241 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:29:51,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 49.545 -33810 5430.2 -39240 -39240 0.00032383 0.00034288 0.00045717 4.4502e+05 2024-05-09 15:30:24,044 INFO [main.py:798]
{rank 0/128} MD step = 304000 step time: 00:00:00.266212 Performance: 32.242 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:30:40,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 49.792 -33780 5457.3 -39237 -39237 0.00030478 0.00017144 0.00022858 4.4519e+05 2024-05-09 15:31:12,371 INFO [main.py:798]
{rank 0/128} MD step = 304100 step time: 00:00:00.279170 Performance: 32.243 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:31:24,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 50.16 -33760 5497.6 -39258 -39258 6.667e-05 0.00024763 0.00019049 4.4532e+05 2024-05-09 15:31:57,349 INFO [main.py:798]
{rank 0/128} MD step = 304200 step time: 00:00:00.258087 Performance: 32.245 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:32:16,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 49.857 -33775 5464.4 -39240 -39240 0.00011429 0.00012382 0.00025716 4.4549e+05 2024-05-09 15:32:50,048 INFO [main.py:798]
{rank 0/128} MD step = 304300 step time: 00:00:00.280497 Performance: 32.245 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:33:01,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 49.648 -33814 5441.4 -39256 -39256 0.00019049 0.00023811 0.00041431 4.4564e+05 2024-05-09 15:33:34,640 INFO [main.py:798]
{rank 0/128} MD step = 304400 step time: 00:00:00.261430 Performance: 32.247 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:33:46,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 50.021 -33741 5482.4 -39223 -39223 0.00022858 0.00011429 0.00030478 4.458e+05 2024-05-09 15:34:21,233 INFO [main.py:798]
{rank 0/128} MD step = 304500 step time: 00:00:00.295035 Performance: 32.248 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:34:39,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 49.909 -33651 5470.1 -39121 -39121 0.00022858 0.00015239 0.00026668 4.4598e+05 2024-05-09 15:35:11,874 INFO [main.py:798]
{rank 0/128} MD step = 304600 step time: 00:00:00.293416 Performance: 32.249 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:35:27,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 49.989 -33896 5478.9 -39375 -39375 0.00020001 1.9049e-05 0.00028573 4.461e+05 2024-05-09 15:35:58,867 INFO [main.py:798]
{rank 0/128} MD step = 304700 step time: 00:00:00.284305 Performance: 32.250 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:36:11,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 49.152 -33827 5387.1 -39214 -39214 0.00023811 0.00028573 0.00024763 4.463e+05 2024-05-09 15:36:42,194 INFO [main.py:798]
{rank 0/128} MD step = 304800 step time: 00:00:00.271235 Performance: 32.252 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 15:36:54,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 49.662 -33727 5443.1 -39170 -39170 0.00020954 0.00016191 0.00022858 4.4645e+05 2024-05-09 15:37:29,073 INFO [main.py:798]
{rank 0/128} MD step = 304900 step time: 00:00:00.346979 Performance: 32.253 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:37:41,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 50.229 -33747 5505.1 -39252 -39252 0.0001381 0.00022858 0.00029645 4.4658e+05 2024-05-09 15:38:14,818 INFO [main.py:798]
{rank 0/128} MD step = 305000 step time: 00:00:00.326188 Performance: 32.255 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:38:27,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 50.338 -33665 5517.1 -39183 -39183 0.00029525 -0.00011429 0.00032383 4.4676e+05 2024-05-09 15:38:59,704 INFO [main.py:798]
{rank 0/128} MD step = 305100 step time: 00:00:00.342513 Performance: 32.257 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:39:12,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 49.632 -33820 5439.7 -39260 -39260 0.00026668 0.00028573 0.00032383 4.469e+05 2024-05-09 15:39:44,129 INFO [main.py:798]
{rank 0/128} MD step = 305200 step time: 00:00:00.280299 Performance: 32.258 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:39:57,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 50.194 -33702 5501.3 -39204 -39204 0.00026668 -0.00017144 0.00020954 4.4705e+05 2024-05-09 15:40:32,399 INFO [main.py:798]
{rank 0/128} MD step = 305300 step time: 00:00:00.297235 Performance: 32.259 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:41:00,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 50.022 -33872 5482.5 -39354 -39354 0.00027621 0.00024763 0.00038097 4.4717e+05 2024-05-09 15:41:38,355 INFO [main.py:798]
{rank 0/128} MD step = 305400 step time: 00:00:00.299235 Performance: 32.257 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:41:55,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 49.783 -33772 5456.2 -39228 -39228 9.5243e-05 0.00017144 0.00030478 4.4734e+05 2024-05-09 15:42:28,367 INFO [main.py:798]
{rank 0/128} MD step = 305500 step time: 00:00:00.278715 Performance: 32.258 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:42:40,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 49.704 -33873 5447.7 -39321 -39321 0.00028573 0.00015239 0.00038097 4.4748e+05 2024-05-09 15:43:15,457 INFO [main.py:798]
{rank 0/128} MD step = 305600 step time: 00:00:00.274095 Performance: 32.259 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:43:30,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 50.298 -33824 5512.7 -39337 -39337 -3.3335e-05 5.7146e-05 0.00027144 4.4764e+05 2024-05-09 15:44:03,964 INFO [main.py:798]
{rank 0/128} MD step = 305700 step time: 00:00:00.292092 Performance: 32.260 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:44:17,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 49.984 -33722 5478.3 -39200 -39200 6.1908e-05 0.00021906 0.00038097 4.4781e+05 2024-05-09 15:44:50,479 INFO [main.py:798]
{rank 0/128} MD step = 305800 step time: 00:00:00.337205 Performance: 32.261 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:45:04,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 50.149 -33810 5496.3 -39306 -39306 0.00026668 0.00025716 0.00038097 4.4795e+05 2024-05-09 15:45:39,208 INFO [main.py:798]
{rank 0/128} MD step = 305900 step time: 00:00:00.308263 Performance: 32.262 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:45:52,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 49.808 -33874 5459 -39333 -39333 0.00024763 0.00026668 0.00024763 4.4808e+05 2024-05-09 15:46:26,615 INFO [main.py:798]
{rank 0/128} MD step = 306000 step time: 00:00:00.346116 Performance: 32.264 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:46:40,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 50.8 -33725 5567.8 -39293 -39293 9.5243e-05 0.00016191 0.00027621 4.4826e+05 2024-05-09 15:47:14,473 INFO [main.py:798]
{rank 0/128} MD step = 306100 step time: 00:00:00.344581 Performance: 32.265 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:47:30,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 50.034 -33735 5483.8 -39219 -39219 0.00022858 0.00026668 0.00032383 4.4842e+05 2024-05-09 15:48:09,414 INFO [main.py:798]
{rank 0/128} MD step = 306200 step time: 00:00:00.277303 Performance: 32.264 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:48:23,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 49.812 -33809 5459.4 -39268 -39268 0.00020954 0.00022858 0.00041907 4.4859e+05 2024-05-09 15:48:55,757 INFO [main.py:798]
{rank 0/128} MD step = 306300 step time: 00:00:00.300494 Performance: 32.266 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:49:11,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 50.43 -33885 5527.2 -39412 -39412 0.00033811 0.00026668 0.00021906 4.487e+05 2024-05-09 15:49:46,237 INFO [main.py:798]
{rank 0/128} MD step = 306400 step time: 00:00:00.340982 Performance: 32.266 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:50:06,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 50.129 -33863 5494.2 -39357 -39357 0.00015239 0.00014287 0.00035478 4.4886e+05 2024-05-09 15:50:37,959 INFO [main.py:798]
{rank 0/128} MD step = 306500 step time: 00:00:00.321526 Performance: 32.267 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:50:51,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 50.731 -33744 5560.2 -39304 -39304 0.00018096 3.8097e-05 0.0003143 4.4904e+05 2024-05-09 15:51:22,899 INFO [main.py:798]
{rank 0/128} MD step = 306600 step time: 00:00:00.320756 Performance: 32.268 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:51:34,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 49.588 -33900 5434.9 -39335 -39335 0.00019049 0.00010477 0.00032383 4.4918e+05 2024-05-09 15:52:08,111 INFO [main.py:798]
{rank 0/128} MD step = 306700 step time: 00:00:00.290124 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 15:52:21,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 49.587 -33770 5434.8 -39205 -39205 8.3338e-05 3.8097e-05 0.0003524 4.4935e+05 2024-05-09 15:52:59,072 INFO [main.py:798]
{rank 0/128} MD step = 306800 step time: 00:00:00.317173 Performance: 32.271 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:53:11,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 50.193 -33660 5501.2 -39161 -39161 7.6195e-05 0.00015715 0.00034288 4.495e+05 2024-05-09 15:53:42,894 INFO [main.py:798]
{rank 0/128} MD step = 306900 step time: 00:00:00.299859 Performance: 32.273 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:53:54,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 49.584 -33785 5434.5 -39219 -39219 0.00024763 0.00011429 0.00026668 4.4963e+05 2024-05-09 15:54:26,156 INFO [main.py:798]
{rank 0/128} MD step = 307000 step time: 00:00:00.276693 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:54:38,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 49.373 -33921 5411.3 -39332 -39332 0.00022858 0.00030478 0.00017144 4.498e+05 2024-05-09 15:55:12,393 INFO [main.py:798]
{rank 0/128} MD step = 307100 step time: 00:00:00.297877 Performance: 32.276 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:55:25,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 51.076 -33542 5598 -39140 -39140 0.00019049 0.00021906 0.00041431 4.4995e+05 2024-05-09 15:56:01,475 INFO [main.py:798]
{rank 0/128} MD step = 307200 step time: 00:00:00.297098 Performance: 32.277 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:56:13,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 49.396 -33857 5413.9 -39270 -39270 0.00013334 8.5719e-05 0.00040002 4.501e+05 2024-05-09 15:56:47,563 INFO [main.py:798]
{rank 0/128} MD step = 307300 step time: 00:00:00.315232 Performance: 32.278 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:57:00,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 49.968 -33760 5476.6 -39236 -39236 4.7622e-05 0.0003143 0.00034288 4.5029e+05 2024-05-09 15:57:36,049 INFO [main.py:798]
{rank 0/128} MD step = 307400 step time: 00:00:00.333449 Performance: 32.279 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:57:55,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 49.929 -33840 5472.2 -39312 -39312 0.00015239 0.00022858 0.0003524 4.5042e+05 2024-05-09 15:58:28,703 INFO [main.py:798]
{rank 0/128} MD step = 307500 step time: 00:00:00.338526 Performance: 32.279 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 15:58:40,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 50.027 -33769 5483.1 -39253 -39253 0.00015239 0.00019049 0.00049527 4.5061e+05 2024-05-09 15:59:12,278 INFO [main.py:798]
{rank 0/128} MD step = 307600 step time: 00:00:00.350270 Performance: 32.281 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 15:59:24,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 49.616 -33758 5437.9 -39196 -39196 0.00011429 0.00023335 0.00037145 4.5074e+05 2024-05-09 16:00:00,138 INFO [main.py:798]
{rank 0/128} MD step = 307700 step time: 00:00:00.402347 Performance: 32.283 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 16:00:08,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 49.807 -33763 5458.9 -39222 -39222 0.00015239 0.00014287 0.00040002 4.5089e+05 2024-05-09 16:00:47,861 INFO [main.py:798]
{rank 0/128} MD step = 307800 step time: 00:00:00.323067 Performance: 32.284 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 16:01:01,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 50.921 -33611 5581 -39192 -39192 0.00026668 0.00023811 0.00043812 4.5104e+05 2024-05-09 16:01:32,738 INFO [main.py:798]
{rank 0/128} MD step = 307900 step time: 00:00:00.297398 Performance: 32.285 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 16:01:45,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 50.735 -33688 5560.7 -39249 -39249 0.00020001 0.00040002 0.00047622 4.5118e+05 2024-05-09 16:02:17,874 INFO [main.py:798]
{rank 0/128} MD step = 308000 step time: 00:00:00.334341 Performance: 32.287 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 16:02:29,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 49.601 -33850 5436.3 -39286 -39286 3.8097e-05 0.00013334 0.00034288 4.5131e+05 2024-05-09 16:03:05,953 INFO [main.py:798]
{rank 0/128} MD step = 308100 step time: 00:00:00.314827 Performance: 32.288 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:03:18,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 49.452 -33773 5420 -39193 -39193 0.00028573 0 0.00024763 4.5149e+05 2024-05-09 16:03:53,770 INFO [main.py:798]
{rank 0/128} MD step = 308200 step time: 00:00:00.314037 Performance: 32.289 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:04:05,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 49.633 -33735 5439.9 -39175 -39175 -3.8097e-05 0.00020954 0.00026668 4.5166e+05 2024-05-09 16:04:38,648 INFO [main.py:798]
{rank 0/128} MD step = 308300 step time: 00:00:00.324578 Performance: 32.291 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:04:51,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 50.228 -33843 5505 -39348 -39348 0.00023811 7.6195e-05 0.00041907 4.5179e+05 2024-05-09 16:05:22,617 INFO [main.py:798]
{rank 0/128} MD step = 308400 step time: 00:00:00.332418 Performance: 32.293 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:05:35,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 50.587 -33701 5544.4 -39246 -39246 0.00028573 0.00016668 0.00040002 4.5196e+05 2024-05-09 16:06:07,095 INFO [main.py:798]
{rank 0/128} MD step = 308500 step time: 00:00:00.336602 Performance: 32.295 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:06:20,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 50.691 -33773 5555.8 -39328 -39328 0.00028573 5.7146e-05 0.00030478 4.5211e+05 2024-05-09 16:06:51,929 INFO [main.py:798]
{rank 0/128} MD step = 308600 step time: 00:00:00.309953 Performance: 32.296 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:07:12,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 49.269 -34007 5399.9 -39407 -39407 0.00026668 0.00012382 0.00038574 4.5223e+05 2024-05-09 16:07:45,042 INFO [main.py:798]
{rank 0/128} MD step = 308700 step time: 00:00:00.331036 Performance: 32.296 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:07:58,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 50.025 -33873 5482.8 -39355 -39355 0.00024287 0.00014048 0.00020001 4.5238e+05 2024-05-09 16:08:33,271 INFO [main.py:798]
{rank 0/128} MD step = 308800 step time: 00:00:00.325356 Performance: 32.297 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:08:48,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 49.645 -33837 5441.1 -39279 -39279 1.9049e-05 0.00020954 0.0003143 4.5255e+05 2024-05-09 16:09:21,217 INFO [main.py:798]
{rank 0/128} MD step = 308900 step time: 00:00:00.330279 Performance: 32.298 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:09:35,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 49.884 -33704 5467.4 -39171 -39171 0.00015239 7.6195e-05 0.00039526 4.527e+05 2024-05-09 16:10:15,636 INFO [main.py:798]
{rank 0/128} MD step = 309000 step time: 00:00:00.295074 Performance: 32.298 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:10:27,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 50.225 -33614 5504.7 -39119 -39119 0.00015239 0.00015239 0.00032383 4.5285e+05 2024-05-09 16:11:00,065 INFO [main.py:798]
{rank 0/128} MD step = 309100 step time: 00:00:00.324113 Performance: 32.300 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:11:13,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 49.836 -33800 5462 -39262 -39262 0.00025716 4.7622e-05 0.00019049 4.5297e+05 2024-05-09 16:11:47,529 INFO [main.py:798]
{rank 0/128} MD step = 309200 step time: 00:00:00.324606 Performance: 32.301 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:12:01,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 49.394 -33969 5413.6 -39382 -39382 0.00024763 0.00026192 0.00019049 4.5312e+05 2024-05-09 16:12:34,156 INFO [main.py:798]
{rank 0/128} MD step = 309300 step time: 00:00:00.304113 Performance: 32.303 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:12:48,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 50.306 -33686 5513.6 -39199 -39199 0.00022858 0.00017144 0.00034288 4.5332e+05 2024-05-09 16:13:23,264 INFO [main.py:798]
{rank 0/128} MD step = 309400 step time: 00:00:00.296465 Performance: 32.303 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:13:38,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 50.309 -33677 5514 -39191 -39191 7.6195e-05 0.00030478 0.00033335 4.5346e+05 2024-05-09 16:14:12,637 INFO [main.py:798]
{rank 0/128} MD step = 309500 step time: 00:00:00.333778 Performance: 32.304 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:14:25,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 50.239 -33700 5506.3 -39207 -39207 0.00019049 0.00026668 0.00026668 4.5362e+05 2024-05-09 16:15:03,550 INFO [main.py:798]
{rank 0/128} MD step = 309600 step time: 00:00:04.754205 Performance: 32.305 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 16:15:15,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 49.463 -33856 5421.2 -39277 -39277 0.00020954 0.00022858 0.00027621 4.5374e+05 2024-05-09 16:15:46,307 INFO [main.py:798]
{rank 0/128} MD step = 309700 step time: 00:00:00.307676 Performance: 32.307 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:15:58,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 49.934 -33852 5472.8 -39324 -39324 0.00026668 0.00015239 0.00032383 4.5389e+05 2024-05-09 16:16:25,659 INFO [main.py:798]
{rank 0/128} MD step = 309800 step time: 00:00:00.301353 Performance: 32.310 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:16:57,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 50.007 -33754 5480.8 -39235 -39235 0.00020954 0.00022858 0.00038097 4.5404e+05 2024-05-09 16:17:26,854 INFO [main.py:798]
{rank 0/128} MD step = 309900 step time: 00:00:00.344760 Performance: 32.308 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:17:41,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 50.586 -33732 5544.3 -39276 -39276 0.00030478 0.00019049 0.00022858 4.5421e+05 2024-05-09 16:18:15,089 INFO [main.py:798]
{rank 0/128} MD step = 310000 step time: 00:00:00.370897 Performance: 32.309 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:18:28,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 49.865 -33842 5465.3 -39308 -39308 0.00023811 0.00027144 0.0003524 4.5435e+05 2024-05-09 16:19:02,403 INFO [main.py:798]
{rank 0/128} MD step = 310100 step time: 00:00:00.298520 Performance: 32.310 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:19:16,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 50.497 -33691 5534.5 -39226 -39226 0.00025716 0.00018096 0.00049527 4.5451e+05 2024-05-09 16:19:52,960 INFO [main.py:798]
{rank 0/128} MD step = 310200 step time: 00:00:00.337540 Performance: 32.311 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:20:06,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 50.214 -33754 5503.6 -39257 -39257 0.00024763 0.00025716 0.00026192 4.5466e+05 2024-05-09 16:20:39,237 INFO [main.py:798]
{rank 0/128} MD step = 310300 step time: 00:00:00.335980 Performance: 32.312 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:20:56,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 49.777 -33751 5455.6 -39207 -39207 0.00021906 4.7622e-05 0.00013334 4.5482e+05 2024-05-09 16:21:29,155 INFO [main.py:798]
{rank 0/128} MD step = 310400 step time: 00:00:00.316890 Performance: 32.313 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:21:42,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 49.794 -33762 5457.4 -39219 -39219 0.00017144 0.00017144 0.00033335 4.5496e+05 2024-05-09 16:22:14,324 INFO [main.py:798]
{rank 0/128} MD step = 310500 step time: 00:00:00.355239 Performance: 32.315 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:22:29,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 50.129 -33753 5494.2 -39247 -39247 0.00019049 0.00015239 0.0003905 4.5513e+05 2024-05-09 16:23:03,839 INFO [main.py:798]
{rank 0/128} MD step = 310600 step time: 00:00:00.322421 Performance: 32.315 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:23:17,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 50.262 -33599 5508.8 -39108 -39108 0.00026668 0.00014287 0.00032383 4.5528e+05 2024-05-09 16:23:49,426 INFO [main.py:798]
{rank 0/128} MD step = 310700 step time: 00:00:00.378461 Performance: 32.317 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:24:06,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 50.19 -33718 5500.9 -39218 -39218 0.00022858 0.00013334 0.00028573 4.554e+05 2024-05-09 16:24:37,153 INFO [main.py:798]
{rank 0/128} MD step = 310800 step time: 00:00:00.346389 Performance: 32.318 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:25:01,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 50.321 -33752 5515.3 -39267 -39267 0.00026668 0.00020954 0.00033335 4.5554e+05 2024-05-09 16:25:35,940 INFO [main.py:798]
{rank 0/128} MD step = 310900 step time: 00:00:00.319530 Performance: 32.317 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:25:49,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 48.963 -33830 5366.4 -39196 -39196 0.00015239 0.00028573 0.00028573 4.5571e+05 2024-05-09 16:26:20,747 INFO [main.py:798]
{rank 0/128} MD step = 311000 step time: 00:00:00.357430 Performance: 32.319 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:26:33,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 50.301 -33830 5513 -39343 -39343 0.00022858 0.00028573 0.00045717 4.5584e+05 2024-05-09 16:27:06,633 INFO [main.py:798]
{rank 0/128} MD step = 311100 step time: 00:00:00.351642 Performance: 32.320 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:27:20,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 50.619 -33702 5547.9 -39250 -39250 0.00022858 0.00015239 0.00027621 4.5602e+05 2024-05-09 16:27:52,129 INFO [main.py:798]
{rank 0/128} MD step = 311200 step time: 00:00:00.354949 Performance: 32.322 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 16:28:04,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 49.78 -33739 5455.9 -39195 -39195 0.00017144 0.00020954 0.00040002 4.5615e+05 2024-05-09 16:28:37,031 INFO [main.py:798]
{rank 0/128} MD step = 311300 step time: 00:00:00.313140 Performance: 32.323 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:28:50,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 49.01 -33920 5371.5 -39292 -39292 0.00022858 0.00023811 0.00041907 4.563e+05 2024-05-09 16:29:22,524 INFO [main.py:798]
{rank 0/128} MD step = 311400 step time: 00:00:00.353727 Performance: 32.325 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:29:41,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 50.317 -33772 5514.8 -39286 -39286 0.00014287 0.00023335 0.00036669 4.5645e+05 2024-05-09 16:30:11,667 INFO [main.py:798]
{rank 0/128} MD step = 311500 step time: 00:00:00.344289 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:30:28,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 50.628 -33674 5548.9 -39223 -39223 0.00028573 0.00023811 0.00020954 4.5663e+05 2024-05-09 16:30:58,256 INFO [main.py:798]
{rank 0/128} MD step = 311600 step time: 00:00:00.342720 Performance: 32.327 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:31:13,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 51.492 -33574 5643.6 -39218 -39218 0.00023811 0.00024763 0.00038097 4.5679e+05 2024-05-09 16:31:45,126 INFO [main.py:798]
{rank 0/128} MD step = 311700 step time: 00:00:00.352373 Performance: 32.328 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:31:58,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 50.287 -33760 5511.5 -39272 -39272 0.00017144 0.00024763 0.00022858 4.5695e+05 2024-05-09 16:32:30,324 INFO [main.py:798]
{rank 0/128} MD step = 311800 step time: 00:00:00.327484 Performance: 32.330 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:32:43,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 50.134 -33841 5494.7 -39336 -39336 0.00024763 0.00027621 0.00024763 4.5708e+05 2024-05-09 16:33:16,985 INFO [main.py:798]
{rank 0/128} MD step = 311900 step time: 00:00:00.347285 Performance: 32.331 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:33:39,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 49.068 -33918 5377.9 -39296 -39296 0.00023811 0.00015239 0.0002143 4.5727e+05 2024-05-09 16:34:08,575 INFO [main.py:798]
{rank 0/128} MD step = 312000 step time: 00:00:00.306669 Performance: 32.332 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:34:21,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 50.188 -33768 5500.7 -39269 -39269 0.0001762 0.00022858 0.00030002 4.5741e+05 2024-05-09 16:34:53,459 INFO [main.py:798]
{rank 0/128} MD step = 312100 step time: 00:00:00.286814 Performance: 32.333 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:35:06,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 49.717 -33817 5449.1 -39266 -39266 0.00022382 0.00019525 0.00024763 4.5758e+05 2024-05-09 16:35:37,909 INFO [main.py:798]
{rank 0/128} MD step = 312200 step time: 00:00:00.334466 Performance: 32.335 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:35:49,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 50.426 -33701 5526.8 -39228 -39228 0.00026668 0.00015239 0.00028573 4.5775e+05 2024-05-09 16:36:21,853 INFO [main.py:798]
{rank 0/128} MD step = 312300 step time: 00:00:00.373229 Performance: 32.337 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:36:34,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 50.661 -33611 5552.5 -39164 -39164 0.00022858 0.00022858 0.00036193 4.5792e+05 2024-05-09 16:37:08,366 INFO [main.py:798]
{rank 0/128} MD step = 312400 step time: 00:00:00.352800 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 16:37:21,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 50.147 -33663 5496.2 -39160 -39160 7.6195e-05 0.00032383 0.00040955 4.5808e+05 2024-05-09 16:37:53,544 INFO [main.py:798]
{rank 0/128} MD step = 312500 step time: 00:00:00.345771 Performance: 32.340 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:38:11,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 49.63 -33665 5439.5 -39104 -39104 0.00013334 0.00015239 0.00036193 4.5823e+05 2024-05-09 16:38:45,981 INFO [main.py:798]
{rank 0/128} MD step = 312600 step time: 00:00:00.328415 Performance: 32.340 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:39:00,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 49.234 -33876 5396.1 -39272 -39272 0.00024763 0.00022858 0.00041907 4.5833e+05 2024-05-09 16:39:32,286 INFO [main.py:798]
{rank 0/128} MD step = 312700 step time: 00:00:00.328452 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:39:43,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 49.409 -33819 5415.3 -39234 -39234 0.00019049 0.00024763 0.00023811 4.585e+05 2024-05-09 16:40:17,425 INFO [main.py:798]
{rank 0/128} MD step = 312800 step time: 00:00:00.345845 Performance: 32.343 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:40:32,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 49.61 -33793 5437.3 -39230 -39230 0.00021906 0.00022858 0.00027621 4.5866e+05 2024-05-09 16:41:02,865 INFO [main.py:798]
{rank 0/128} MD step = 312900 step time: 00:00:00.308575 Performance: 32.344 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:41:16,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 49.437 -33793 5418.3 -39212 -39212 0.00021906 0.00011429 0.00025716 4.5883e+05 2024-05-09 16:41:48,936 INFO [main.py:798]
{rank 0/128} MD step = 313000 step time: 00:00:00.311831 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:42:10,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 49.117 -33811 5383.2 -39194 -39194 0.00015239 0.00021906 0.00045717 4.5897e+05 2024-05-09 16:42:43,914 INFO [main.py:798]
{rank 0/128} MD step = 313100 step time: 00:00:00.398403 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:42:58,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 49.673 -33873 5444.3 -39318 -39318 0.00021906 0.00016191 0.00024763 4.5915e+05 2024-05-09 16:43:34,898 INFO [main.py:798]
{rank 0/128} MD step = 313200 step time: 00:00:00.345915 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:43:46,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 50.423 -33625 5526.4 -39151 -39151 0.00027621 0.0002143 0.00036193 4.5935e+05 2024-05-09 16:44:19,134 INFO [main.py:798]
{rank 0/128} MD step = 313300 step time: 00:00:00.361040 Performance: 32.348 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:44:34,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 49.614 -33782 5437.8 -39219 -39219 9.5243e-05 0.00020001 0.00022858 4.5946e+05 2024-05-09 16:45:05,883 INFO [main.py:798]
{rank 0/128} MD step = 313400 step time: 00:00:00.376974 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:45:23,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 49.483 -33843 5423.3 -39267 -39267 0.00020954 0.00023811 0.00038574 4.596e+05 2024-05-09 16:45:54,082 INFO [main.py:798]
{rank 0/128} MD step = 313500 step time: 00:00:00.379118 Performance: 32.350 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:46:07,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 49.904 -33744 5469.6 -39214 -39214 0.00011905 0.00022858 0.00022858 4.5978e+05 2024-05-09 16:46:37,284 INFO [main.py:798]
{rank 0/128} MD step = 313600 step time: 00:00:00.391482 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:46:54,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 49.579 -33841 5433.9 -39275 -39275 0.00030478 0.00017144 0.00030478 4.5992e+05 2024-05-09 16:47:29,202 INFO [main.py:798]
{rank 0/128} MD step = 313700 step time: 00:00:00.354737 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:47:44,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 50.172 -33885 5498.9 -39384 -39384 0.00015239 0.00015239 0.00034288 4.6006e+05 2024-05-09 16:48:14,334 INFO [main.py:798]
{rank 0/128} MD step = 313800 step time: 00:00:00.299631 Performance: 32.354 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:48:30,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 50.992 -33650 5588.7 -39239 -39239 0.00028573 0.00017144 0.00027144 4.6023e+05 2024-05-09 16:49:01,357 INFO [main.py:798]
{rank 0/128} MD step = 313900 step time: 00:00:00.287388 Performance: 32.355 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 16:49:15,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 50.711 -33643 5558 -39201 -39201 7.6195e-05 0.00024763 0.00047622 4.6039e+05 2024-05-09 16:49:46,053 INFO [main.py:798]
{rank 0/128} MD step = 314000 step time: 00:00:00.297947 Performance: 32.357 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:49:59,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 51.063 -33665 5596.6 -39262 -39262 0.00021906 0.00017144 0.0003905 4.6052e+05 2024-05-09 16:50:31,151 INFO [main.py:798]
{rank 0/128} MD step = 314100 step time: 00:00:00.283627 Performance: 32.358 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:50:47,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 50.108 -33764 5491.9 -39256 -39256 0.00026668 0.00019049 0.00022382 4.6065e+05 2024-05-09 16:51:18,442 INFO [main.py:798]
{rank 0/128} MD step = 314200 step time: 00:00:00.264784 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:51:36,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 50.036 -33803 5484 -39286 -39286 0.00034288 0.00016191 0.00045717 4.6082e+05 2024-05-09 16:52:09,928 INFO [main.py:798]
{rank 0/128} MD step = 314300 step time: 00:00:00.267929 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:52:23,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 50.535 -33813 5538.7 -39352 -39352 0.0003143 0.00025716 0.00036193 4.6096e+05 2024-05-09 16:52:55,197 INFO [main.py:798]
{rank 0/128} MD step = 314400 step time: 00:00:00.271634 Performance: 32.362 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:53:14,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 50.584 -33647 5544 -39191 -39191 0.00024763 0.00020954 0.00047622 4.6112e+05 2024-05-09 16:53:47,741 INFO [main.py:798]
{rank 0/128} MD step = 314500 step time: 00:00:00.272604 Performance: 32.362 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:54:04,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 49.756 -33773 5453.3 -39226 -39226 0.00017144 0.00024763 0.00038097 4.613e+05 2024-05-09 16:54:35,236 INFO [main.py:798]
{rank 0/128} MD step = 314600 step time: 00:00:00.264816 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:55:02,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 49.66 -33781 5442.8 -39223 -39223 0.00020954 0.00012382 0.00026668 4.6144e+05 2024-05-09 16:55:34,113 INFO [main.py:798]
{rank 0/128} MD step = 314700 step time: 00:00:00.345624 Performance: 32.362 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:55:53,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 50.862 -33624 5574.5 -39199 -39199 0.00020001 0.00011429 0.00034288 4.616e+05 2024-05-09 16:56:23,439 INFO [main.py:798]
{rank 0/128} MD step = 314800 step time: 00:00:00.313661 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:56:37,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 50.226 -33676 5504.8 -39180 -39180 9.5243e-05 0.00022858 0.00034288 4.6175e+05 2024-05-09 16:57:08,114 INFO [main.py:798]
{rank 0/128} MD step = 314900 step time: 00:00:00.354569 Performance: 32.364 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:57:22,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 50.201 -33753 5502.1 -39255 -39255 0.00025716 0.00020954 0.00029525 4.619e+05 2024-05-09 16:57:57,636 INFO [main.py:798]
{rank 0/128} MD step = 315000 step time: 00:00:00.324841 Performance: 32.365 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:58:15,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 49.772 -33838 5455.1 -39293 -39293 0.0003143 7.6195e-05 0.00032383 4.6205e+05 2024-05-09 16:58:46,493 INFO [main.py:798]
{rank 0/128} MD step = 315100 step time: 00:00:00.334615 Performance: 32.366 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 16:59:01,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 50.904 -33680 5579.1 -39259 -39259 0.00017144 0.00028573 0.00024763 4.622e+05 2024-05-09 16:59:31,742 INFO [main.py:798]
{rank 0/128} MD step = 315200 step time: 00:00:00.321688 Performance: 32.367 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 16:59:43,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 50.296 -33711 5512.6 -39223 -39223 0.00028573 6.667e-05 0.00022858 4.6237e+05 2024-05-09 17:00:15,121 INFO [main.py:798]
{rank 0/128} MD step = 315300 step time: 00:00:00.310673 Performance: 32.369 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 17:00:25,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 50.009 -33886 5481 -39367 -39367 0.00029525 0.00017144 0.00046669 4.6253e+05 2024-05-09 17:01:00,419 INFO [main.py:798]
{rank 0/128} MD step = 315400 step time: 00:00:00.301599 Performance: 32.371 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 17:01:14,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 50.055 -33749 5486.1 -39235 -39235 0.00019049 4.7622e-05 0.00024763 4.6271e+05 2024-05-09 17:01:46,377 INFO [main.py:798]
{rank 0/128} MD step = 315500 step time: 00:00:00.327630 Performance: 32.372 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 17:01:59,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 50.228 -33731 5505.1 -39236 -39236 0.0002143 0.00024763 0.00028573 4.6287e+05 2024-05-09 17:02:29,746 INFO [main.py:798]
{rank 0/128} MD step = 315600 step time: 00:00:00.323238 Performance: 32.374 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:02:41,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 50.786 -33700 5566.2 -39266 -39266 0.00030478 7.6195e-05 0.00024287 4.6302e+05 2024-05-09 17:03:16,910 INFO [main.py:798]
{rank 0/128} MD step = 315700 step time: 00:00:00.405550 Performance: 32.376 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:03:31,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 50.284 -33654 5511.2 -39165 -39165 0.00036193 0.00015239 0.00043336 4.6321e+05 2024-05-09 17:04:06,578 INFO [main.py:798]
{rank 0/128} MD step = 315800 step time: 00:00:00.355884 Performance: 32.376 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:04:17,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 49.998 -33767 5479.8 -39247 -39247 0.00026668 0.00017144 0.00034288 4.6335e+05 2024-05-09 17:04:50,020 INFO [main.py:798]
{rank 0/128} MD step = 315900 step time: 00:00:00.382659 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:05:02,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 50.744 -33678 5561.6 -39240 -39240 0.00030478 7.1433e-05 0.00026668 4.6351e+05 2024-05-09 17:05:32,872 INFO [main.py:798]
{rank 0/128} MD step = 316000 step time: 00:00:00.367410 Performance: 32.380 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:05:45,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 50.228 -33743 5505.1 -39248 -39248 0.00026668 0.00019525 0.00023335 4.6368e+05 2024-05-09 17:06:15,951 INFO [main.py:798]
{rank 0/128} MD step = 316100 step time: 00:00:00.296992 Performance: 32.382 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:06:31,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 50.123 -33745 5493.5 -39239 -39239 0.00020954 0.00019049 0.00041907 4.6385e+05 2024-05-09 17:07:03,699 INFO [main.py:798]
{rank 0/128} MD step = 316200 step time: 00:00:00.314453 Performance: 32.383 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:07:18,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 50.146 -33793 5496.1 -39289 -39289 0.0002524 0.00026668 0.0003524 4.64e+05 2024-05-09 17:08:01,691 INFO [main.py:798]
{rank 0/128} MD step = 316300 step time: 00:00:00.288151 Performance: 32.382 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:08:20,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 50.157 -33827 5497.2 -39325 -39325 0.00026668 0.0002143 0.00045717 4.6416e+05 2024-05-09 17:08:54,981 INFO [main.py:798]
{rank 0/128} MD step = 316400 step time: 00:00:00.343831 Performance: 32.382 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:09:07,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 50.014 -33712 5481.6 -39194 -39194 0.00024763 0.00011429 0.00028573 4.6434e+05 2024-05-09 17:09:43,237 INFO [main.py:798]
{rank 0/128} MD step = 316500 step time: 00:00:00.286591 Performance: 32.383 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:09:55,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 50.075 -33678 5488.3 -39167 -39167 0.00024763 0.00014763 0.00023811 4.6449e+05 2024-05-09 17:10:31,676 INFO [main.py:798]
{rank 0/128} MD step = 316600 step time: 00:00:00.314856 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:10:47,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 49.359 -33657 5409.8 -39067 -39067 0.0003143 0.00019049 0.00034288 4.6467e+05 2024-05-09 17:11:22,971 INFO [main.py:798]
{rank 0/128} MD step = 316700 step time: 00:00:00.313977 Performance: 32.385 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:11:36,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 49.519 -33776 5427.4 -39203 -39203 0.00023335 0.00019049 0.00038097 4.6478e+05 2024-05-09 17:12:09,001 INFO [main.py:798]
{rank 0/128} MD step = 316800 step time: 00:00:00.304362 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:12:24,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 49.25 -33867 5397.9 -39265 -39265 0.00028573 0.00019049 0.00040002 4.6492e+05 2024-05-09 17:12:55,406 INFO [main.py:798]
{rank 0/128} MD step = 316900 step time: 00:00:00.302596 Performance: 32.387 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:13:08,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 50.441 -33709 5528.4 -39238 -39238 0.00019049 0.00023811 0.00024763 4.651e+05 2024-05-09 17:13:43,147 INFO [main.py:798]
{rank 0/128} MD step = 317000 step time: 00:00:00.288878 Performance: 32.388 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:13:56,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 49.82 -33711 5460.3 -39171 -39171 0.00012382 0.00013334 0.00038097 4.6525e+05 2024-05-09 17:14:31,113 INFO [main.py:798]
{rank 0/128} MD step = 317100 step time: 00:00:00.302418 Performance: 32.389 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:14:44,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 50.143 -33685 5495.7 -39181 -39181 0.00019049 0.00020001 0.00025716 4.654e+05 2024-05-09 17:15:20,474 INFO [main.py:798]
{rank 0/128} MD step = 317200 step time: 00:00:00.339465 Performance: 32.390 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:15:33,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 50.493 -33771 5534.1 -39306 -39306 0.00021906 0.00011429 0.00019049 4.6554e+05 2024-05-09 17:16:12,962 INFO [main.py:798]
{rank 0/128} MD step = 317300 step time: 00:00:00.289440 Performance: 32.390 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:16:28,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 50.364 -33728 5520 -39248 -39248 0.00011429 0.00030478 0.00030954 4.6572e+05 2024-05-09 17:17:01,946 INFO [main.py:798]
{rank 0/128} MD step = 317400 step time: 00:00:00.335825 Performance: 32.391 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 17:17:21,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 49.323 -33791 5405.9 -39197 -39197 8.5719e-05 0.00020001 0.00034288 4.6587e+05 2024-05-09 17:17:54,133 INFO [main.py:798]
{rank 0/128} MD step = 317500 step time: 00:00:00.326444 Performance: 32.391 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:18:12,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 49.831 -33851 5461.5 -39313 -39313 0.00026668 0.0003524 0.0003524 4.6598e+05 2024-05-09 17:18:46,088 INFO [main.py:798]
{rank 0/128} MD step = 317600 step time: 00:00:00.338291 Performance: 32.392 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:19:00,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 49.578 -33792 5433.8 -39226 -39226 0.00024763 0.00022858 0.00022858 4.6619e+05 2024-05-09 17:19:32,226 INFO [main.py:798]
{rank 0/128} MD step = 317700 step time: 00:00:00.332653 Performance: 32.393 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:19:50,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 50.249 -33782 5507.3 -39289 -39289 0.00017144 0.00011429 0.00032383 4.6634e+05 2024-05-09 17:20:22,437 INFO [main.py:798]
{rank 0/128} MD step = 317800 step time: 00:00:00.367213 Performance: 32.394 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:20:37,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 50.152 -33748 5496.8 -39244 -39244 0.00026668 0.00022858 0.00032383 4.665e+05 2024-05-09 17:21:12,312 INFO [main.py:798]
{rank 0/128} MD step = 317900 step time: 00:00:00.328970 Performance: 32.394 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:21:24,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 49.864 -33768 5465.2 -39233 -39233 0.00015239 0.00018572 0.00045717 4.667e+05 2024-05-09 17:21:56,522 INFO [main.py:798]
{rank 0/128} MD step = 318000 step time: 00:00:00.341707 Performance: 32.396 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:22:17,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 50.14 -33757 5495.4 -39253 -39253 0.00015239 0.00015239 0.00041907 4.6684e+05 2024-05-09 17:22:49,896 INFO [main.py:798]
{rank 0/128} MD step = 318100 step time: 00:00:00.346280 Performance: 32.396 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:23:04,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 50.362 -33739 5519.7 -39259 -39259 0.00022858 0.00019049 0.00030478 4.67e+05 2024-05-09 17:23:34,765 INFO [main.py:798]
{rank 0/128} MD step = 318200 step time: 00:00:00.310271 Performance: 32.398 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:23:49,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 50.153 -33709 5496.8 -39206 -39206 0.00026668 0.00019049 0.00011429 4.6718e+05 2024-05-09 17:24:22,138 INFO [main.py:798]
{rank 0/128} MD step = 318300 step time: 00:00:00.351425 Performance: 32.399 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:24:36,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 49.767 -33688 5454.6 -39143 -39143 0.00029525 0.00011429 0.00032383 4.6732e+05 2024-05-09 17:25:05,777 INFO [main.py:798]
{rank 0/128} MD step = 318400 step time: 00:00:00.343651 Performance: 32.401 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:25:23,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 50.306 -33659 5513.6 -39173 -39173 0.00036193 0.00026668 0.00032383 4.6748e+05 2024-05-09 17:25:54,981 INFO [main.py:798]
{rank 0/128} MD step = 318500 step time: 00:00:00.339460 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:26:13,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 50.206 -33751 5502.6 -39253 -39253 0.00028573 4.286e-05 0.00024287 4.6764e+05 2024-05-09 17:26:47,295 INFO [main.py:798]
{rank 0/128} MD step = 318600 step time: 00:00:00.310725 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:27:06,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 50.922 -33646 5581.1 -39227 -39227 0.00027621 0.00025716 0.00032383 4.6778e+05 2024-05-09 17:27:36,629 INFO [main.py:798]
{rank 0/128} MD step = 318700 step time: 00:00:00.327698 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:27:53,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 50.453 -33634 5529.7 -39163 -39163 0.00022858 6.1908e-05 0.00030478 4.6795e+05 2024-05-09 17:28:26,491 INFO [main.py:798]
{rank 0/128} MD step = 318800 step time: 00:00:00.355908 Performance: 32.403 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:28:43,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 49.849 -33779 5463.5 -39243 -39243 0.00013334 0.0001762 0.00030478 4.6808e+05 2024-05-09 17:29:17,799 INFO [main.py:798]
{rank 0/128} MD step = 318900 step time: 00:00:00.370814 Performance: 32.404 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:29:33,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 50.015 -33701 5481.7 -39183 -39183 0.00038097 0.00028573 0.00027621 4.6827e+05 2024-05-09 17:30:03,379 INFO [main.py:798]
{rank 0/128} MD step = 319000 step time: 00:00:00.331315 Performance: 32.405 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:30:20,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 49.686 -33762 5445.7 -39208 -39208 0.00015239 0.00019049 0.00041907 4.6844e+05 2024-05-09 17:30:50,154 INFO [main.py:798]
{rank 0/128} MD step = 319100 step time: 00:00:00.351460 Performance: 32.406 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:31:06,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 50.445 -33698 5528.8 -39227 -39227 0.00028573 0.00027621 0.00028573 4.6859e+05 2024-05-09 17:31:35,070 INFO [main.py:798]
{rank 0/128} MD step = 319200 step time: 00:00:00.294173 Performance: 32.408 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 17:31:48,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 50.243 -33609 5506.7 -39115 -39115 0.00020954 0.00015239 0.00022858 4.6876e+05 2024-05-09 17:32:19,574 INFO [main.py:798]
{rank 0/128} MD step = 319300 step time: 00:00:00.308866 Performance: 32.410 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-09 17:32:38,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 49.321 -33756 5405.6 -39162 -39162 0.00041907 0.00020715 0.00021906 4.689e+05 2024-05-09 17:33:10,203 INFO [main.py:798]
{rank 0/128} MD step = 319400 step time: 00:00:00.303192 Performance: 32.410 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-09 17:33:21,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 49.157 -33820 5387.7 -39208 -39208 0.00020954 0.00023811 0.00032383 4.6905e+05 2024-05-09 17:33:58,201 INFO [main.py:798]
{rank 0/128} MD step = 319500 step time: 00:00:00.292152 Performance: 32.411 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:34:14,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 50.189 -33677 5500.8 -39178 -39178 0.00027144 0.00022858 0.00034288 4.6922e+05 2024-05-09 17:34:44,912 INFO [main.py:798]
{rank 0/128} MD step = 319600 step time: 00:00:00.279004 Performance: 32.412 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:35:03,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 48.722 -33949 5340 -39289 -39289 0.00014287 0.00011429 0.00034288 4.6936e+05 2024-05-09 17:35:36,634 INFO [main.py:798]
{rank 0/128} MD step = 319700 step time: 00:00:00.272408 Performance: 32.413 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:35:50,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 49.965 -33784 5476.3 -39260 -39260 0.00016191 7.6195e-05 0.00027621 4.6951e+05 2024-05-09 17:36:28,519 INFO [main.py:798]
{rank 0/128} MD step = 319800 step time: 00:00:00.346479 Performance: 32.413 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:36:47,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 49.732 -33790 5450.7 -39241 -39241 0.00015239 0.00026668 0.00038097 4.6965e+05 2024-05-09 17:37:19,931 INFO [main.py:798]
{rank 0/128} MD step = 319900 step time: 00:00:00.335441 Performance: 32.413 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:37:36,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 51.067 -33633 5597 -39230 -39230 0.00022858 0.00010477 0.00025716 4.6981e+05 2024-05-09 17:38:09,603 INFO [main.py:798]
{rank 0/128} MD step = 320000 step time: 00:00:00.360378 Performance: 32.414 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:38:31,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 50.542 -33710 5539.5 -39249 -39249 0.00018572 4.7622e-05 0.00038097 4.6996e+05 2024-05-09 17:39:03,139 INFO [main.py:798]
{rank 0/128} MD step = 320100 step time: 00:00:00.326792 Performance: 32.414 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:39:24,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 50.408 -33695 5524.7 -39220 -39220 0.00021906 0.00026668 0.00044764 4.7014e+05 2024-05-09 17:39:56,761 INFO [main.py:798]
{rank 0/128} MD step = 320200 step time: 00:00:00.322543 Performance: 32.414 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:40:13,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 49.999 -33694 5479.9 -39174 -39174 0.00016191 0.00026668 0.00041907 4.7032e+05 2024-05-09 17:40:45,745 INFO [main.py:798]
{rank 0/128} MD step = 320300 step time: 00:00:00.308786 Performance: 32.415 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:41:02,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 49.555 -33798 5431.3 -39229 -39229 0.00024763 0.00014287 0.00045717 4.7048e+05 2024-05-09 17:41:33,314 INFO [main.py:798]
{rank 0/128} MD step = 320400 step time: 00:00:00.286402 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:41:50,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 49.825 -33696 5460.9 -39157 -39157 0.00025716 0.00019049 0.00027144 4.7065e+05 2024-05-09 17:42:22,770 INFO [main.py:798]
{rank 0/128} MD step = 320500 step time: 00:00:00.275880 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:42:41,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 50.462 -33689 5530.7 -39220 -39220 0.00025716 0.00033335 0.00037145 4.7081e+05 2024-05-09 17:43:16,209 INFO [main.py:798]
{rank 0/128} MD step = 320600 step time: 00:00:00.305297 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:43:43,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 50.174 -33696 5499.1 -39195 -39195 0.00017144 0.00030478 0.00020001 4.7098e+05 2024-05-09 17:44:17,397 INFO [main.py:798]
{rank 0/128} MD step = 320700 step time: 00:00:00.292182 Performance: 32.415 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:44:29,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 50.373 -33698 5521 -39219 -39219 0.0002524 0.00015239 0.00030002 4.7114e+05 2024-05-09 17:45:03,697 INFO [main.py:798]
{rank 0/128} MD step = 320800 step time: 00:00:00.356460 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:45:20,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 49.146 -33872 5386.5 -39259 -39259 0.00026668 0.00019049 0.00019049 4.7131e+05 2024-05-09 17:45:52,237 INFO [main.py:798]
{rank 0/128} MD step = 320900 step time: 00:00:00.276205 Performance: 32.417 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:46:14,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 50.176 -33713 5499.3 -39212 -39212 0.00014287 0.00025716 0.00041907 4.7145e+05 2024-05-09 17:46:48,330 INFO [main.py:798]
{rank 0/128} MD step = 321000 step time: 00:00:00.289783 Performance: 32.417 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:46:58,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 49.732 -33758 5450.7 -39208 -39208 0.00026668 0.00026668 0.00017144 4.7162e+05 2024-05-09 17:47:34,887 INFO [main.py:798]
{rank 0/128} MD step = 321100 step time: 00:00:00.263353 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:47:53,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 49.646 -33677 5441.2 -39118 -39118 0.00022382 0.00026668 0.00019049 4.7179e+05 2024-05-09 17:48:30,477 INFO [main.py:798]
{rank 0/128} MD step = 321200 step time: 00:00:00.286641 Performance: 32.417 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:48:48,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 49.536 -33678 5429.2 -39107 -39107 0.00026668 0.00029525 0.00027621 4.7192e+05 2024-05-09 17:49:22,407 INFO [main.py:798]
{rank 0/128} MD step = 321300 step time: 00:00:00.283466 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:49:40,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 50.5 -33694 5534.9 -39229 -39229 0.00012382 0.00019049 0.00033335 4.7205e+05 2024-05-09 17:50:14,191 INFO [main.py:798]
{rank 0/128} MD step = 321400 step time: 00:00:00.296019 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:50:28,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 49.675 -33860 5444.4 -39304 -39304 0.00024763 -1.4287e-05 0.00036193 4.7221e+05 2024-05-09 17:51:00,170 INFO [main.py:798]
{rank 0/128} MD step = 321500 step time: 00:00:00.284628 Performance: 32.419 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:51:15,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 50.339 -33744 5517.2 -39261 -39261 0.00028573 0.00024763 0.00035716 4.7237e+05 2024-05-09 17:51:46,687 INFO [main.py:798]
{rank 0/128} MD step = 321600 step time: 00:00:00.341316 Performance: 32.421 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:52:02,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 50.232 -33680 5505.5 -39186 -39186 0.00026668 0.0002524 0.00020954 4.7253e+05 2024-05-09 17:52:34,437 INFO [main.py:798]
{rank 0/128} MD step = 321700 step time: 00:00:00.306829 Performance: 32.422 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:52:52,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 50.537 -33714 5538.9 -39253 -39253 0.0003905 0.00012382 0.00033335 4.7269e+05 2024-05-09 17:53:24,391 INFO [main.py:798]
{rank 0/128} MD step = 321800 step time: 00:00:00.330572 Performance: 32.422 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:53:41,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 50.636 -33684 5549.8 -39234 -39234 0.00043812 0.00030478 0.00044288 4.7281e+05 2024-05-09 17:54:15,795 INFO [main.py:798]
{rank 0/128} MD step = 321900 step time: 00:00:00.339762 Performance: 32.423 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:54:29,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 50.269 -33830 5509.5 -39339 -39339 0.00015239 0.00024763 0.00022858 4.7296e+05 2024-05-09 17:55:02,904 INFO [main.py:798]
{rank 0/128} MD step = 322000 step time: 00:00:00.345138 Performance: 32.424 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:55:16,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 49.452 -33750 5420 -39170 -39170 0.00024763 0.00015239 0.00041907 4.7314e+05 2024-05-09 17:55:50,669 INFO [main.py:798]
{rank 0/128} MD step = 322100 step time: 00:00:00.350176 Performance: 32.425 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 17:56:03,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 49.732 -33779 5450.7 -39230 -39230 0.00014287 0.00025716 0.00032383 4.7329e+05 2024-05-09 17:56:38,418 INFO [main.py:798]
{rank 0/128} MD step = 322200 step time: 00:00:00.393480 Performance: 32.426 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 17:56:53,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 50.037 -33785 5484.1 -39269 -39269 0.00017144 0.00030478 0.0004286 4.7346e+05 2024-05-09 17:57:23,872 INFO [main.py:798]
{rank 0/128} MD step = 322300 step time: 00:00:00.363479 Performance: 32.427 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 17:57:41,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 49.963 -33767 5476 -39243 -39243 0.00014287 0.00020954 0.00030478 4.7359e+05 2024-05-09 17:58:11,644 INFO [main.py:798]
{rank 0/128} MD step = 322400 step time: 00:00:00.305923 Performance: 32.429 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 17:58:22,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 50.107 -33691 5491.8 -39183 -39183 0.00024763 0.00020239 0.00037145 4.7374e+05 2024-05-09 17:58:55,763 INFO [main.py:798]
{rank 0/128} MD step = 322500 step time: 00:00:00.401855 Performance: 32.430 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 17:59:08,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 49.73 -33725 5450.5 -39175 -39175 0.00015239 0.00020954 0.00025716 4.7388e+05 2024-05-09 17:59:38,797 INFO [main.py:798]
{rank 0/128} MD step = 322600 step time: 00:00:00.362460 Performance: 32.432 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 17:59:53,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 50.307 -33668 5513.7 -39181 -39181 0.00037145 0.00010001 0.00034288 4.7403e+05 2024-05-09 18:00:24,519 INFO [main.py:798]
{rank 0/128} MD step = 322700 step time: 00:00:00.344006 Performance: 32.434 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:00:39,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 50.033 -33726 5483.7 -39210 -39210 0.00021906 0.00024763 0.00038097 4.7421e+05 2024-05-09 18:01:10,853 INFO [main.py:798]
{rank 0/128} MD step = 322800 step time: 00:00:00.325260 Performance: 32.435 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:01:24,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 50.063 -33799 5487 -39286 -39286 0.00040717 5.7146e-05 0.00031907 4.7433e+05 2024-05-09 18:01:56,570 INFO [main.py:798]
{rank 0/128} MD step = 322900 step time: 00:00:00.301911 Performance: 32.436 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:02:19,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 49.774 -33797 5455.2 -39252 -39252 0.00019049 0.00030478 0.00038097 4.745e+05 2024-05-09 18:02:52,609 INFO [main.py:798]
{rank 0/128} MD step = 323000 step time: 00:00:00.327551 Performance: 32.436 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:03:11,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 50.823 -33615 5570.3 -39186 -39186 0.00017144 0.00028573 0.00034288 4.7465e+05 2024-05-09 18:03:42,806 INFO [main.py:798]
{rank 0/128} MD step = 323100 step time: 00:00:00.319423 Performance: 32.436 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:03:57,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 50.768 -33662 5564.2 -39226 -39226 2.8573e-05 0.00016191 0.00035716 4.748e+05 2024-05-09 18:04:28,455 INFO [main.py:798]
{rank 0/128} MD step = 323200 step time: 00:00:00.338072 Performance: 32.438 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:04:43,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 50.537 -33691 5538.9 -39230 -39230 0.00030478 0.00022858 0.00038097 4.7496e+05 2024-05-09 18:05:14,799 INFO [main.py:798]
{rank 0/128} MD step = 323300 step time: 00:00:00.324024 Performance: 32.439 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:05:26,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 50.205 -33849 5502.6 -39351 -39351 0.00033811 0.00019049 0.00028573 4.7509e+05 2024-05-09 18:05:57,877 INFO [main.py:798]
{rank 0/128} MD step = 323400 step time: 00:00:00.317711 Performance: 32.441 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:06:14,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 49.613 -33772 5437.6 -39210 -39210 0.00020001 0.00026668 0.00021906 4.753e+05 2024-05-09 18:06:50,170 INFO [main.py:798]
{rank 0/128} MD step = 323500 step time: 00:00:00.318932 Performance: 32.441 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:07:03,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 50.727 -33699 5559.8 -39258 -39258 0.00034288 0.00023811 0.00041907 4.7546e+05 2024-05-09 18:07:38,468 INFO [main.py:798]
{rank 0/128} MD step = 323600 step time: 00:00:00.354191 Performance: 32.442 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:07:53,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 49.569 -33824 5432.9 -39257 -39257 0.00021906 0.00022858 0.00024763 4.7557e+05 2024-05-09 18:08:27,075 INFO [main.py:798]
{rank 0/128} MD step = 323700 step time: 00:00:00.385484 Performance: 32.443 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 18:08:39,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 49.867 -33643 5465.4 -39108 -39108 0.00020954 7.6195e-05 0.00026668 4.7575e+05 2024-05-09 18:09:13,050 INFO [main.py:798]
{rank 0/128} MD step = 323800 step time: 00:00:00.343975 Performance: 32.444 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:09:28,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 50.325 -33664 5515.7 -39180 -39180 0.00017144 0.00016191 0.00030478 4.7588e+05 2024-05-09 18:10:00,015 INFO [main.py:798]
{rank 0/128} MD step = 323900 step time: 00:00:00.356691 Performance: 32.446 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:10:29,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 50.561 -33681 5541.5 -39223 -39223 0.00018572 0.00024763 0.00045717 4.7604e+05 2024-05-09 18:11:01,426 INFO [main.py:798]
{rank 0/128} MD step = 324000 step time: 00:00:00.301037 Performance: 32.444 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:11:16,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 49.759 -33767 5453.6 -39221 -39221 0.00028573 0.00026668 0.00029525 4.7618e+05 2024-05-09 18:11:47,572 INFO [main.py:798]
{rank 0/128} MD step = 324100 step time: 00:00:00.315920 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:12:02,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 50.205 -33787 5502.5 -39289 -39289 0.00023692 0.00019049 0.00022858 4.7632e+05 2024-05-09 18:12:38,104 INFO [main.py:798]
{rank 0/128} MD step = 324200 step time: 00:00:00.342259 Performance: 32.446 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:12:51,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 50.28 -33728 5510.7 -39239 -39239 0.00028573 0.00017144 0.00032383 4.7647e+05 2024-05-09 18:13:24,050 INFO [main.py:798]
{rank 0/128} MD step = 324300 step time: 00:00:00.338358 Performance: 32.447 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:13:40,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 49.395 -33859 5413.7 -39273 -39273 0.00020001 0.00013334 0.00029525 4.766e+05 2024-05-09 18:14:14,258 INFO [main.py:798]
{rank 0/128} MD step = 324400 step time: 00:00:00.305965 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:14:29,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 49.838 -33732 5462.3 -39194 -39194 0.00020001 0.00024763 0.00026668 4.7675e+05 2024-05-09 18:15:01,280 INFO [main.py:798]
{rank 0/128} MD step = 324500 step time: 00:00:00.302266 Performance: 32.449 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:15:19,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 49.668 -33967 5443.7 -39410 -39410 0.00027621 0.00019049 0.00015715 4.769e+05 2024-05-09 18:15:54,596 INFO [main.py:798]
{rank 0/128} MD step = 324600 step time: 00:00:00.313773 Performance: 32.449 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:16:14,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 50.125 -33733 5493.8 -39227 -39227 0.00022858 0.00026668 0.00029525 4.7708e+05 2024-05-09 18:16:44,944 INFO [main.py:798]
{rank 0/128} MD step = 324700 step time: 00:00:00.282435 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:17:03,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 49.753 -33719 5453 -39172 -39172 0.00034288 0.00030478 0.00040955 4.7725e+05 2024-05-09 18:17:40,352 INFO [main.py:798]
{rank 0/128} MD step = 324800 step time: 00:00:00.302670 Performance: 32.449 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:17:59,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 49.135 -33857 5385.3 -39242 -39242 0.00034288 0.00028573 0.00024763 4.774e+05 2024-05-09 18:18:31,281 INFO [main.py:798]
{rank 0/128} MD step = 324900 step time: 00:00:00.273330 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:18:47,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 49.734 -33777 5450.9 -39228 -39228 0.00023335 0.00020954 0.00033335 4.7758e+05 2024-05-09 18:19:20,482 INFO [main.py:798]
{rank 0/128} MD step = 325000 step time: 00:00:00.303671 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:19:40,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 49.445 -33755 5419.2 -39175 -39175 0.00015239 0.00020001 0.00036193 4.7777e+05 2024-05-09 18:20:11,272 INFO [main.py:798]
{rank 0/128} MD step = 325100 step time: 00:00:00.305040 Performance: 32.451 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:20:31,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 51.004 -33630 5590.1 -39220 -39220 0.00022858 0.00018572 0.00026668 4.7791e+05 2024-05-09 18:21:02,865 INFO [main.py:798]
{rank 0/128} MD step = 325200 step time: 00:00:00.374221 Performance: 32.451 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:21:20,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 49.537 -33809 5429.3 -39239 -39239 0.00022858 0.00026668 0.00026668 4.7806e+05 2024-05-09 18:21:49,928 INFO [main.py:798]
{rank 0/128} MD step = 325300 step time: 00:00:00.292527 Performance: 32.452 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:22:07,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 49.819 -33790 5460.2 -39250 -39250 0.00020477 0.00024287 0.0002143 4.7821e+05 2024-05-09 18:22:37,118 INFO [main.py:798]
{rank 0/128} MD step = 325400 step time: 00:00:00.275397 Performance: 32.453 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:23:03,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 50.407 -33677 5524.6 -39202 -39202 0.00022858 0.00038097 0.00036193 4.784e+05 2024-05-09 18:23:34,830 INFO [main.py:798]
{rank 0/128} MD step = 325500 step time: 00:00:00.365962 Performance: 32.453 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:23:51,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 50.436 -33651 5527.9 -39179 -39179 0.00030002 0.00013334 0.00041907 4.7854e+05 2024-05-09 18:24:21,583 INFO [main.py:798]
{rank 0/128} MD step = 325600 step time: 00:00:00.329591 Performance: 32.454 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 18:24:36,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 49.94 -33716 5473.4 -39189 -39189 0.00010477 0.00014763 0.00030478 4.7871e+05 2024-05-09 18:25:05,812 INFO [main.py:798]
{rank 0/128} MD step = 325700 step time: 00:00:00.276863 Performance: 32.456 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:25:23,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 49.945 -33823 5474.1 -39297 -39297 0.00020954 0.00019525 0.00032383 4.7884e+05 2024-05-09 18:25:57,870 INFO [main.py:798]
{rank 0/128} MD step = 325800 step time: 00:00:00.343053 Performance: 32.456 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:26:13,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 50.897 -33557 5578.4 -39135 -39135 0.00022858 0.00012382 0.00030478 4.79e+05 2024-05-09 18:26:43,556 INFO [main.py:798]
{rank 0/128} MD step = 325900 step time: 00:00:00.261383 Performance: 32.457 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:26:57,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 50.338 -33662 5517.1 -39179 -39179 0.00022382 0.0003143 0.00030478 4.7916e+05 2024-05-09 18:27:30,697 INFO [main.py:798]
{rank 0/128} MD step = 326000 step time: 00:00:00.269081 Performance: 32.458 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:28:01,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 49.788 -33727 5456.9 -39184 -39184 0.00040002 0.00030478 0.00030478 4.7933e+05 2024-05-09 18:28:31,399 INFO [main.py:798]
{rank 0/128} MD step = 326100 step time: 00:00:00.296568 Performance: 32.457 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:28:45,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 50.768 -33748 5564.2 -39312 -39312 0.00030478 0.00025716 0.00033335 4.7948e+05 2024-05-09 18:29:17,658 INFO [main.py:798]
{rank 0/128} MD step = 326200 step time: 00:00:00.341935 Performance: 32.458 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:29:31,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 50.018 -33729 5482.1 -39211 -39211 0.00019049 0.00029525 0.00020001 4.7965e+05 2024-05-09 18:30:03,034 INFO [main.py:798]
{rank 0/128} MD step = 326300 step time: 00:00:00.306564 Performance: 32.460 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:30:20,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 49.572 -33643 5433.2 -39076 -39076 0.00020954 0.00028573 0.00045717 4.7984e+05 2024-05-09 18:30:55,058 INFO [main.py:798]
{rank 0/128} MD step = 326400 step time: 00:00:00.314208 Performance: 32.460 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:31:12,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 49.847 -33751 5463.3 -39215 -39215 0.00037145 0.00026668 0.00029525 4.7995e+05 2024-05-09 18:31:47,181 INFO [main.py:798]
{rank 0/128} MD step = 326500 step time: 00:00:00.343300 Performance: 32.460 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 18:32:01,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 50.005 -33658 5480.6 -39139 -39139 0.00020954 0.00034288 0.00034288 4.8009e+05 2024-05-09 18:32:32,005 INFO [main.py:798]
{rank 0/128} MD step = 326600 step time: 00:00:00.319111 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:32:51,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 49.721 -33832 5449.5 -39282 -39282 0.00016191 -3.8097e-05 0.00026668 4.8024e+05 2024-05-09 18:33:22,626 INFO [main.py:798]
{rank 0/128} MD step = 326700 step time: 00:00:00.276094 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:33:36,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 50.579 -33682 5543.5 -39225 -39225 0.00021906 0.00019049 0.00020001 4.8041e+05 2024-05-09 18:34:07,549 INFO [main.py:798]
{rank 0/128} MD step = 326800 step time: 00:00:00.307464 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:34:23,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 49.675 -33750 5444.4 -39194 -39194 0.00019049 7.6195e-05 0.00028097 4.8057e+05 2024-05-09 18:34:59,607 INFO [main.py:798]
{rank 0/128} MD step = 326900 step time: 00:00:00.318028 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:35:15,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 50.786 -33648 5566.2 -39214 -39214 0.00017144 0.00028573 0.00034288 4.8073e+05 2024-05-09 18:35:52,546 INFO [main.py:798]
{rank 0/128} MD step = 327000 step time: 00:00:00.323207 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:36:20,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 50.375 -33634 5521.1 -39155 -39155 0.00040002 0.00023811 0.00029049 4.8092e+05 2024-05-09 18:36:56,173 INFO [main.py:798]
{rank 0/128} MD step = 327100 step time: 00:00:00.295117 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:37:12,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 49.602 -33676 5436.5 -39112 -39112 0.00014287 0.00026668 0.00024763 4.8109e+05 2024-05-09 18:37:47,841 INFO [main.py:798]
{rank 0/128} MD step = 327200 step time: 00:00:00.345413 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:38:02,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 50.123 -33749 5493.6 -39243 -39243 0.00017144 0.00026668 0.00033335 4.8121e+05 2024-05-09 18:38:37,174 INFO [main.py:798]
{rank 0/128} MD step = 327300 step time: 00:00:00.314483 Performance: 32.463 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:38:50,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 49.942 -33848 5473.7 -39322 -39322 0.00024763 0.00025001 0.00033811 4.8133e+05 2024-05-09 18:39:26,270 INFO [main.py:798]
{rank 0/128} MD step = 327400 step time: 00:00:00.331208 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:39:43,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 50.224 -33731 5504.6 -39236 -39236 0.00026668 0.00022382 0.00038097 4.815e+05 2024-05-09 18:40:14,268 INFO [main.py:798]
{rank 0/128} MD step = 327500 step time: 00:00:00.293704 Performance: 32.465 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:40:27,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 49.95 -33785 5474.6 -39259 -39259 0.00015239 0.0001762 0.00020954 4.8165e+05 2024-05-09 18:41:03,797 INFO [main.py:798]
{rank 0/128} MD step = 327600 step time: 00:00:00.297504 Performance: 32.465 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:41:14,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 50.278 -33683 5510.5 -39194 -39194 0.00026668 0.00015239 0.00030478 4.8182e+05 2024-05-09 18:41:53,283 INFO [main.py:798]
{rank 0/128} MD step = 327700 step time: 00:00:00.332703 Performance: 32.466 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:42:05,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 49.732 -33793 5450.7 -39243 -39243 0.00023811 0.00017144 0.00032383 4.8196e+05 2024-05-09 18:42:37,339 INFO [main.py:798]
{rank 0/128} MD step = 327800 step time: 00:00:00.353617 Performance: 32.468 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:42:50,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 50.311 -33761 5514.1 -39275 -39275 0.00028573 0.00028573 0.0003524 4.8212e+05 2024-05-09 18:43:22,179 INFO [main.py:798]
{rank 0/128} MD step = 327900 step time: 00:00:00.293948 Performance: 32.469 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:43:41,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 49.789 -33820 5457 -39277 -39277 0.00032383 0.00024763 0.00028573 4.8227e+05 2024-05-09 18:44:14,069 INFO [main.py:798]
{rank 0/128} MD step = 328000 step time: 00:00:00.295016 Performance: 32.470 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:44:30,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 50.703 -33665 5557.1 -39222 -39222 0.00020954 0.00028097 0.00028573 4.8245e+05 2024-05-09 18:45:01,831 INFO [main.py:798]
{rank 0/128} MD step = 328100 step time: 00:00:00.273362 Performance: 32.471 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:45:16,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 49.543 -33805 5429.9 -39235 -39235 0.00026668 0.00026668 0.00023811 4.826e+05 2024-05-09 18:45:49,252 INFO [main.py:798]
{rank 0/128} MD step = 328200 step time: 00:00:00.283387 Performance: 32.472 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:46:06,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 49.755 -33762 5453.3 -39215 -39215 0.00027621 0.00017144 0.00022858 4.8275e+05 2024-05-09 18:46:40,072 INFO [main.py:798]
{rank 0/128} MD step = 328300 step time: 00:00:00.871151 Performance: 32.472 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:46:55,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 49.827 -33769 5461.1 -39230 -39230 0.00030478 0.00026668 0.00015239 4.829e+05 2024-05-09 18:47:28,465 INFO [main.py:798]
{rank 0/128} MD step = 328400 step time: 00:00:00.330527 Performance: 32.473 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:47:43,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 50.828 -33699 5570.8 -39270 -39270 0.00036193 0.00020954 0.00037145 4.8301e+05 2024-05-09 18:48:14,963 INFO [main.py:798]
{rank 0/128} MD step = 328500 step time: 00:00:00.339447 Performance: 32.474 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:48:32,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 49.839 -33789 5462.4 -39252 -39252 0.00025716 0.00022858 0.00034288 4.8319e+05 2024-05-09 18:49:05,953 INFO [main.py:798]
{rank 0/128} MD step = 328600 step time: 00:00:00.309283 Performance: 32.475 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:49:18,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 49.75 -33830 5452.6 -39283 -39283 0.00032383 0.00020001 0.00036193 4.8334e+05 2024-05-09 18:49:50,799 INFO [main.py:798]
{rank 0/128} MD step = 328700 step time: 00:00:00.324996 Performance: 32.476 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 18:50:02,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 49.575 -33894 5433.5 -39327 -39327 0.00027621 0.00019049 0.00032859 4.8346e+05 2024-05-09 18:50:35,659 INFO [main.py:798]
{rank 0/128} MD step = 328800 step time: 00:00:00.299474 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:50:49,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 49.688 -33842 5445.9 -39288 -39288 0.00030478 0.00028573 0.0003524 4.8363e+05 2024-05-09 18:51:26,182 INFO [main.py:798]
{rank 0/128} MD step = 328900 step time: 00:00:00.318290 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:51:47,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 50.139 -33810 5495.3 -39305 -39305 0.00028573 0.00020954 0.00024763 4.838e+05 2024-05-09 18:52:20,372 INFO [main.py:798]
{rank 0/128} MD step = 329000 step time: 00:00:00.320501 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:52:38,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 49.853 -33823 5463.9 -39287 -39287 0.00018096 0.00020954 0.00024287 4.8393e+05 2024-05-09 18:53:12,382 INFO [main.py:798]
{rank 0/128} MD step = 329100 step time: 00:00:00.366691 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:53:26,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 50.284 -33733 5511.2 -39245 -39245 0.00027144 0.00021906 0.00040002 4.8407e+05 2024-05-09 18:53:59,628 INFO [main.py:798]
{rank 0/128} MD step = 329200 step time: 00:00:00.353469 Performance: 32.480 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:54:10,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 50.573 -33710 5542.8 -39253 -39253 0.00021192 0.00033335 0.00040002 4.8421e+05 2024-05-09 18:54:47,574 INFO [main.py:798]
{rank 0/128} MD step = 329300 step time: 00:00:00.359099 Performance: 32.481 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:55:00,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 50.409 -33761 5524.9 -39286 -39286 0.00040002 0.00012382 0.00038097 4.8437e+05 2024-05-09 18:55:32,486 INFO [main.py:798]
{rank 0/128} MD step = 329400 step time: 00:00:00.375553 Performance: 32.482 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:55:48,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 49.684 -33917 5445.4 -39363 -39363 0.00034288 9.5243e-05 0.00033335 4.8451e+05 2024-05-09 18:56:20,908 INFO [main.py:798]
{rank 0/128} MD step = 329500 step time: 00:00:00.313908 Performance: 32.483 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:56:34,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 49.932 -33790 5472.6 -39262 -39262 0.00028573 0.00015239 0.00027621 4.8466e+05 2024-05-09 18:57:05,323 INFO [main.py:798]
{rank 0/128} MD step = 329600 step time: 00:00:00.383571 Performance: 32.485 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:57:18,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 50.271 -33689 5509.8 -39199 -39199 0.00043812 0.00012382 0.00040478 4.8483e+05 2024-05-09 18:57:52,444 INFO [main.py:798]
{rank 0/128} MD step = 329700 step time: 00:00:00.408030 Performance: 32.486 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:58:05,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 50.088 -33848 5489.7 -39338 -39338 0.00034288 0.00010001 0.00015239 4.8496e+05 2024-05-09 18:58:36,378 INFO [main.py:798]
{rank 0/128} MD step = 329800 step time: 00:00:00.305184 Performance: 32.487 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:58:50,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 49.95 -33825 5474.6 -39300 -39300 0.00014287 0.00012382 0.00026668 4.8511e+05 2024-05-09 18:59:22,339 INFO [main.py:798]
{rank 0/128} MD step = 329900 step time: 00:00:00.363820 Performance: 32.489 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 18:59:34,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 50.221 -33764 5504.3 -39268 -39268 0.00034288 0.00011429 0.00034288 4.8527e+05 2024-05-09 19:00:09,258 INFO [main.py:798]
{rank 0/128} MD step = 330000 step time: 00:00:00.258363 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:00:28,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 51.053 -33742 5595.5 -39338 -39338 0.00025716 0.00028573 0.00028573 4.8541e+05 2024-05-09 19:01:05,385 INFO [main.py:798]
{rank 0/128} MD step = 330100 step time: 00:00:00.266895 Performance: 32.489 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:01:15,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 50.185 -33750 5500.4 -39251 -39251 0.00032383 0.00021906 0.00034288 4.8558e+05 2024-05-09 19:01:57,519 INFO [main.py:798]
{rank 0/128} MD step = 330200 step time: 00:00:00.320366 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:02:15,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 50.295 -33761 5512.4 -39273 -39273 0.00018572 0.00026192 0.00020954 4.8576e+05 2024-05-09 19:02:47,734 INFO [main.py:798]
{rank 0/128} MD step = 330300 step time: 00:00:00.302713 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:03:00,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 50.289 -33649 5511.8 -39161 -39161 0.00020954 0.00026668 0.00026668 4.8591e+05 2024-05-09 19:03:33,003 INFO [main.py:798]
{rank 0/128} MD step = 330400 step time: 00:00:00.301675 Performance: 32.492 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:03:59,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 50.553 -33742 5540.6 -39283 -39283 0.00022858 0.00021906 0.00029525 4.8608e+05 2024-05-09 19:04:36,207 INFO [main.py:798]
{rank 0/128} MD step = 330500 step time: 00:00:00.345872 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:04:47,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 50.196 -33826 5501.5 -39327 -39327 0.00030478 0.00013334 0.00019049 4.862e+05 2024-05-09 19:05:26,066 INFO [main.py:798]
{rank 0/128} MD step = 330600 step time: 00:00:00.311658 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:05:41,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 50.017 -33828 5481.9 -39310 -39310 0.00021906 0.00026668 0.00047146 4.8635e+05 2024-05-09 19:06:17,841 INFO [main.py:798]
{rank 0/128} MD step = 330700 step time: 00:00:00.363583 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:06:34,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 50.262 -33775 5508.8 -39283 -39283 0.00029525 0.00017144 0.00040955 4.8649e+05 2024-05-09 19:07:11,487 INFO [main.py:798]
{rank 0/128} MD step = 330800 step time: 00:00:00.381667 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:07:29,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 50.098 -33657 5490.8 -39148 -39148 0.00022858 0.00024763 0.00038097 4.8666e+05 2024-05-09 19:08:04,415 INFO [main.py:798]
{rank 0/128} MD step = 330900 step time: 00:00:00.282462 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:08:20,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 50.284 -33883 5511.2 -39394 -39394 0.00019049 4.7622e-06 0.00044883 4.8678e+05 2024-05-09 19:08:53,506 INFO [main.py:798]
{rank 0/128} MD step = 331000 step time: 00:00:00.278810 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:09:10,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 50.339 -33876 5517.2 -39393 -39393 0.00034288 0.00011429 0.00038097 4.8691e+05 2024-05-09 19:09:43,765 INFO [main.py:798]
{rank 0/128} MD step = 331100 step time: 00:00:00.258888 Performance: 32.492 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:10:00,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 50.42 -33796 5526 -39322 -39322 0.00033335 0.00034288 0.00028573 4.8707e+05 2024-05-09 19:10:37,962 INFO [main.py:798]
{rank 0/128} MD step = 331200 step time: 00:00:00.311226 Performance: 32.492 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:10:48,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 50.164 -33711 5498 -39209 -39209 0.00021906 0.00020954 0.00045717 4.8723e+05 2024-05-09 19:11:23,590 INFO [main.py:798]
{rank 0/128} MD step = 331300 step time: 00:00:00.297760 Performance: 32.493 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:11:42,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 50.309 -33794 5513.9 -39308 -39308 0.00022858 8.5719e-05 0.00019049 4.8735e+05 2024-05-09 19:12:14,639 INFO [main.py:798]
{rank 0/128} MD step = 331400 step time: 00:00:00.292358 Performance: 32.493 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:12:28,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 50.129 -33760 5494.2 -39254 -39254 0.00026192 0.00011429 0.00032383 4.875e+05 2024-05-09 19:13:01,606 INFO [main.py:798]
{rank 0/128} MD step = 331500 step time: 00:00:00.294786 Performance: 32.495 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 19:13:14,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 49.94 -33769 5473.5 -39242 -39242 0.00030478 0.00012382 0.0003905 4.8764e+05 2024-05-09 19:13:47,378 INFO [main.py:798]
{rank 0/128} MD step = 331600 step time: 00:00:00.276731 Performance: 32.496 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 19:14:02,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 49.826 -33846 5461 -39307 -39307 0.00032383 0.00015239 0.00036193 4.878e+05 2024-05-09 19:14:38,630 INFO [main.py:798]
{rank 0/128} MD step = 331700 step time: 00:00:00.272504 Performance: 32.496 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 19:14:55,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 49.922 -33827 5471.5 -39298 -39298 0.00022858 3.3335e-05 0.00032383 4.8796e+05 2024-05-09 19:15:27,027 INFO [main.py:798]
{rank 0/128} MD step = 331800 step time: 00:00:00.259900 Performance: 32.497 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 19:15:37,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 49.987 -33827 5478.7 -39305 -39305 0.00038097 0.00023811 0.0003905 4.881e+05 2024-05-09 19:16:13,449 INFO [main.py:798]
{rank 0/128} MD step = 331900 step time: 00:00:00.319551 Performance: 32.498 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:16:26,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 50.067 -33811 5487.4 -39298 -39298 0.00026668 0.00015239 0.00036193 4.8825e+05 2024-05-09 19:17:02,779 INFO [main.py:798]
{rank 0/128} MD step = 332000 step time: 00:00:00.350550 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:17:27,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 50.64 -33670 5550.2 -39220 -39220 0.00016191 9.5243e-06 0.0003905 4.8841e+05 2024-05-09 19:18:01,964 INFO [main.py:798]
{rank 0/128} MD step = 332100 step time: 00:00:00.274853 Performance: 32.498 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 19:18:14,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 50.343 -33724 5517.6 -39242 -39242 0.00020954 0.00019049 0.00022858 4.8855e+05 2024-05-09 19:18:49,489 INFO [main.py:798]
{rank 0/128} MD step = 332200 step time: 00:00:00.289792 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:19:02,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 49.939 -33744 5473.3 -39217 -39217 0.00026668 0.00019049 0.0003905 4.8871e+05 2024-05-09 19:19:36,808 INFO [main.py:798]
{rank 0/128} MD step = 332300 step time: 00:00:00.288008 Performance: 32.500 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:19:49,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 49.785 -33759 5456.5 -39215 -39215 0.00022858 0.00021906 0.00040955 4.8884e+05 2024-05-09 19:20:25,217 INFO [main.py:798]
{rank 0/128} MD step = 332400 step time: 00:00:00.365336 Performance: 32.501 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:20:37,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 50.074 -33712 5488.2 -39200 -39200 0.00020954 0.00019049 0.00024763 4.8901e+05 2024-05-09 19:21:10,333 INFO [main.py:798]
{rank 0/128} MD step = 332500 step time: 00:00:00.367091 Performance: 32.503 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:21:23,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 49.786 -33837 5456.6 -39293 -39293 0.00046669 0.00021906 0.00029525 4.891e+05 2024-05-09 19:21:55,761 INFO [main.py:798]
{rank 0/128} MD step = 332600 step time: 00:00:00.401086 Performance: 32.504 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:22:11,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 50.663 -33678 5552.7 -39231 -39231 0.00027859 0.00015239 0.0004286 4.8929e+05 2024-05-09 19:22:42,250 INFO [main.py:798]
{rank 0/128} MD step = 332700 step time: 00:00:00.341349 Performance: 32.505 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:22:55,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 49.751 -33774 5452.7 -39227 -39227 0.00026668 0.00023811 0.00019049 4.8945e+05 2024-05-09 19:23:26,315 INFO [main.py:798]
{rank 0/128} MD step = 332800 step time: 00:00:00.350346 Performance: 32.507 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:23:39,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 50.2 -33733 5502 -39235 -39235 0.00030478 0.00022858 0.00052384 4.8964e+05 2024-05-09 19:24:08,740 INFO [main.py:798]
{rank 0/128} MD step = 332900 step time: 00:00:00.305452 Performance: 32.509 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:24:20,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 49.957 -33706 5475.3 -39182 -39182 6.1908e-05 0.00019049 0.00026668 4.8979e+05 2024-05-09 19:24:55,836 INFO [main.py:798]
{rank 0/128} MD step = 333000 step time: 00:00:00.267869 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:25:14,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 49.257 -33867 5398.7 -39265 -39265 0.00011429 0.00027621 0.00034288 4.8993e+05 2024-05-09 19:25:45,081 INFO [main.py:798]
{rank 0/128} MD step = 333100 step time: 00:00:00.296620 Performance: 32.511 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:25:59,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 49.721 -33743 5449.5 -39192 -39192 0.00040002 0.00011429 0.00040002 4.9008e+05 2024-05-09 19:26:32,344 INFO [main.py:798]
{rank 0/128} MD step = 333200 step time: 00:00:00.266012 Performance: 32.512 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:26:50,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 49.447 -33798 5419.5 -39218 -39218 0.00013334 0.00019049 0.00038097 4.9025e+05 2024-05-09 19:27:26,256 INFO [main.py:798]
{rank 0/128} MD step = 333300 step time: 00:00:00.294345 Performance: 32.512 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 19:27:37,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 49.746 -33727 5452.3 -39180 -39180 0.00017144 0.00024763 0.00028573 4.9043e+05 2024-05-09 19:28:12,640 INFO [main.py:798]
{rank 0/128} MD step = 333400 step time: 00:00:00.320090 Performance: 32.513 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:28:28,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 50.149 -33777 5496.4 -39273 -39273 0.00015239 0.00019049 0.00032383 4.9056e+05 2024-05-09 19:29:05,783 INFO [main.py:798]
{rank 0/128} MD step = 333500 step time: 00:00:00.311640 Performance: 32.513 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:29:17,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 50.277 -33715 5510.4 -39225 -39225 0.00026668 0.00017144 0.00030478 4.9075e+05 2024-05-09 19:29:50,999 INFO [main.py:798]
{rank 0/128} MD step = 333600 step time: 00:00:00.311174 Performance: 32.514 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:30:03,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 50.466 -33666 5531.2 -39197 -39197 0.00023335 0.00024763 0.00043336 4.9088e+05 2024-05-09 19:30:37,502 INFO [main.py:798]
{rank 0/128} MD step = 333700 step time: 00:00:00.353234 Performance: 32.515 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:30:50,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 49.383 -33908 5412.4 -39320 -39320 0.00030478 0.00015239 0.00041907 4.91e+05 2024-05-09 19:31:21,525 INFO [main.py:798]
{rank 0/128} MD step = 333800 step time: 00:00:00.297153 Performance: 32.517 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:31:36,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 50.472 -33694 5531.8 -39226 -39226 0.00023811 0.00019049 0.00028573 4.9117e+05 2024-05-09 19:32:09,219 INFO [main.py:798]
{rank 0/128} MD step = 333900 step time: 00:00:00.312415 Performance: 32.518 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:32:22,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 50.697 -33682 5556.4 -39238 -39238 0.00017144 0.00028097 0.00045717 4.913e+05 2024-05-09 19:32:58,325 INFO [main.py:798]
{rank 0/128} MD step = 334000 step time: 00:00:00.302902 Performance: 32.519 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:33:19,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 49.726 -33705 5450 -39155 -39155 0.00021906 0.00018096 0.00030478 4.9148e+05 2024-05-09 19:33:51,159 INFO [main.py:798]
{rank 0/128} MD step = 334100 step time: 00:00:00.362267 Performance: 32.519 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:34:01,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 49.424 -33795 5417 -39212 -39212 0.00034288 0.00014287 0.00045717 4.9165e+05 2024-05-09 19:34:38,761 INFO [main.py:798]
{rank 0/128} MD step = 334200 step time: 00:00:00.365374 Performance: 32.520 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:34:52,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 49.733 -33768 5450.8 -39219 -39219 0.00029525 0.00016668 0.0003143 4.9181e+05 2024-05-09 19:35:23,880 INFO [main.py:798]
{rank 0/128} MD step = 334300 step time: 00:00:00.323009 Performance: 32.521 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:35:35,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 48.712 -33930 5338.9 -39269 -39269 0.00011429 0.00021906 0.00026192 4.9195e+05 2024-05-09 19:36:08,866 INFO [main.py:798]
{rank 0/128} MD step = 334400 step time: 00:00:00.288405 Performance: 32.523 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:36:21,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 50.418 -33698 5525.9 -39224 -39224 0.00022858 0.00030478 0.00025716 4.9211e+05 2024-05-09 19:36:51,837 INFO [main.py:798]
{rank 0/128} MD step = 334500 step time: 00:00:00.312589 Performance: 32.525 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:37:03,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 50.357 -33781 5519.2 -39300 -39300 0.00033335 0.00024763 0.00026668 4.9225e+05 2024-05-09 19:37:38,795 INFO [main.py:798]
{rank 0/128} MD step = 334600 step time: 00:00:00.334441 Performance: 32.526 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:37:50,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 49.541 -33851 5429.8 -39281 -39281 0.00011429 0.00026192 0.00026668 4.9238e+05 2024-05-09 19:38:25,206 INFO [main.py:798]
{rank 0/128} MD step = 334700 step time: 00:00:00.342907 Performance: 32.527 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:38:41,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 50.995 -33629 5589.1 -39218 -39218 0.00016191 8.0957e-05 0.00038097 4.9256e+05 2024-05-09 19:39:15,128 INFO [main.py:798]
{rank 0/128} MD step = 334800 step time: 00:00:00.378262 Performance: 32.528 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:39:26,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 49.481 -33859 5423.1 -39282 -39282 0.00024763 0.00015239 0.00019049 4.927e+05 2024-05-09 19:40:00,415 INFO [main.py:798]
{rank 0/128} MD step = 334900 step time: 00:00:00.342709 Performance: 32.529 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:40:20,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 50.338 -33808 5517.1 -39325 -39325 0.00024763 3.8097e-05 0.00026668 4.9287e+05 2024-05-09 19:40:52,870 INFO [main.py:798]
{rank 0/128} MD step = 335000 step time: 00:00:00.322775 Performance: 32.529 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 19:41:11,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 50.098 -33794 5490.8 -39285 -39285 0.00015239 0.00016191 0.00029525 4.9303e+05 2024-05-09 19:41:43,289 INFO [main.py:798]
{rank 0/128} MD step = 335100 step time: 00:00:00.298098 Performance: 32.530 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:41:56,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 49.506 -33773 5426 -39199 -39199 0.00027621 3.8097e-05 0.00025716 4.9322e+05 2024-05-09 19:42:29,088 INFO [main.py:798]
{rank 0/128} MD step = 335200 step time: 00:00:00.357625 Performance: 32.531 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:42:42,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 49.581 -33838 5434.1 -39272 -39272 0.00019049 0.00020001 0.00041907 4.9336e+05 2024-05-09 19:43:15,917 INFO [main.py:798]
{rank 0/128} MD step = 335300 step time: 00:00:00.371254 Performance: 32.532 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:43:28,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 50.323 -33688 5515.4 -39204 -39204 0.00017144 0.00015239 0.00024763 4.9352e+05 2024-05-09 19:43:59,123 INFO [main.py:798]
{rank 0/128} MD step = 335400 step time: 00:00:00.342834 Performance: 32.534 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:44:13,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 50.741 -33716 5561.3 -39278 -39278 0.00022382 0.00014763 0.00023811 4.9366e+05 2024-05-09 19:44:44,946 INFO [main.py:798]
{rank 0/128} MD step = 335500 step time: 00:00:00.372665 Performance: 32.535 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:45:03,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 50.503 -33650 5535.2 -39185 -39185 0.00019049 0.00016191 0.00030478 4.9382e+05 2024-05-09 19:45:34,187 INFO [main.py:798]
{rank 0/128} MD step = 335600 step time: 00:00:00.380653 Performance: 32.536 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:45:52,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 49.855 -33853 5464.2 -39318 -39318 0.00030478 0.00030002 0.00030478 4.9394e+05 2024-05-09 19:46:22,948 INFO [main.py:798]
{rank 0/128} MD step = 335700 step time: 00:00:00.395791 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:46:45,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 50.199 -33777 5501.8 -39278 -39278 0.00023811 0.00022858 0.00028573 4.9408e+05 2024-05-09 19:47:14,214 INFO [main.py:798]
{rank 0/128} MD step = 335800 step time: 00:00:00.337415 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:47:25,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 50.051 -33716 5485.7 -39201 -39201 0.00023811 0.00022858 0.00024763 4.9423e+05 2024-05-09 19:47:55,384 INFO [main.py:798]
{rank 0/128} MD step = 335900 step time: 00:00:00.300507 Performance: 32.539 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:48:08,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 50.484 -33671 5533.1 -39204 -39204 0.00024763 0.00016191 0.00036193 4.9437e+05 2024-05-09 19:48:46,932 INFO [main.py:798]
{rank 0/128} MD step = 336000 step time: 00:00:00.297383 Performance: 32.540 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:49:03,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 49.937 -33773 5473.2 -39246 -39246 0.00020954 0.00020954 0.00020954 4.9451e+05 2024-05-09 19:49:35,557 INFO [main.py:798]
{rank 0/128} MD step = 336100 step time: 00:00:00.282157 Performance: 32.541 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:49:50,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 50.501 -33547 5535 -39082 -39082 0.00036193 0.00012382 0.00022858 4.9472e+05 2024-05-09 19:50:22,849 INFO [main.py:798]
{rank 0/128} MD step = 336200 step time: 00:00:00.287181 Performance: 32.542 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:50:39,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 49.634 -33828 5439.9 -39268 -39268 0.00025716 0.00011429 0.00030478 4.9486e+05 2024-05-09 19:51:13,688 INFO [main.py:798]
{rank 0/128} MD step = 336300 step time: 00:00:00.314300 Performance: 32.542 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:51:31,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 49.366 -33827 5410.5 -39238 -39238 0.00026668 0.00017144 0.00036193 4.9502e+05 2024-05-09 19:52:06,885 INFO [main.py:798]
{rank 0/128} MD step = 336400 step time: 00:00:00.296985 Performance: 32.542 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 19:52:21,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 50.899 -33657 5578.6 -39236 -39236 0.00022858 0.00028573 0.00026192 4.9522e+05 2024-05-09 19:52:54,277 INFO [main.py:798]
{rank 0/128} MD step = 336500 step time: 00:00:00.297926 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:53:10,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 49.547 -33857 5430.4 -39287 -39287 0.00022858 0.00028573 0.00034288 4.9534e+05 2024-05-09 19:53:41,477 INFO [main.py:798]
{rank 0/128} MD step = 336600 step time: 00:00:00.279489 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:53:58,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 49.771 -33783 5455 -39238 -39238 0.00030478 0.00013334 0.00038097 4.9551e+05 2024-05-09 19:54:31,230 INFO [main.py:798]
{rank 0/128} MD step = 336700 step time: 00:00:00.292043 Performance: 32.545 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:54:49,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 50.808 -33712 5568.6 -39281 -39281 0.00015239 0.00024763 0.00043812 4.9567e+05 2024-05-09 19:55:22,525 INFO [main.py:798]
{rank 0/128} MD step = 336800 step time: 00:00:00.328421 Performance: 32.545 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:55:38,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 49.275 -33923 5400.6 -39323 -39323 0.00024763 0.00013334 0.00040478 4.9577e+05 2024-05-09 19:56:13,241 INFO [main.py:798]
{rank 0/128} MD step = 336900 step time: 00:00:00.336790 Performance: 32.545 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:56:29,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 49.716 -33853 5449 -39302 -39302 0.00022858 0.00020001 0.00036193 4.9597e+05 2024-05-09 19:57:02,505 INFO [main.py:798]
{rank 0/128} MD step = 337000 step time: 00:00:00.316702 Performance: 32.546 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:57:19,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 50.093 -33781 5490.2 -39271 -39271 0.00022858 0.00024763 0.00028573 4.9614e+05 2024-05-09 19:57:56,088 INFO [main.py:798]
{rank 0/128} MD step = 337100 step time: 00:00:00.312286 Performance: 32.546 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:58:07,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 49.915 -33875 5470.8 -39346 -39346 0.00020001 7.6195e-05 0.00040002 4.9628e+05 2024-05-09 19:58:45,943 INFO [main.py:798]
{rank 0/128} MD step = 337200 step time: 00:00:00.385161 Performance: 32.547 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:58:58,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 50.347 -33895 5518.1 -39413 -39413 0.00027621 0.00028573 0.00034288 4.9645e+05 2024-05-09 19:59:41,201 INFO [main.py:798]
{rank 0/128} MD step = 337300 step time: 00:00:00.348513 Performance: 32.546 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 19:59:55,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 51.045 -33688 5594.6 -39283 -39283 0.00024287 0.00014287 0.0004286 4.9662e+05 2024-05-09 20:00:26,657 INFO [main.py:798]
{rank 0/128} MD step = 337400 step time: 00:00:00.322843 Performance: 32.548 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:00:43,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 50.044 -33828 5484.9 -39313 -39313 0.00023811 0.00010477 0.00038097 4.9676e+05 2024-05-09 20:01:16,462 INFO [main.py:798]
{rank 0/128} MD step = 337500 step time: 00:00:00.389395 Performance: 32.548 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:01:31,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 50.155 -33794 5497.1 -39291 -39291 0.00022858 -1.9049e-05 0.00040002 4.9687e+05 2024-05-09 20:02:04,018 INFO [main.py:798]
{rank 0/128} MD step = 337600 step time: 00:00:00.331247 Performance: 32.549 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:02:23,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 49.52 -33743 5427.5 -39171 -39171 0.00014287 0.00011429 0.00026668 4.9705e+05 2024-05-09 20:02:55,385 INFO [main.py:798]
{rank 0/128} MD step = 337700 step time: 00:00:00.352094 Performance: 32.550 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:03:10,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 50.014 -33836 5481.6 -39318 -39318 0.00026668 0.00019049 0.0004286 4.9718e+05 2024-05-09 20:03:42,020 INFO [main.py:798]
{rank 0/128} MD step = 337800 step time: 00:00:00.316729 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:03:58,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 50.309 -33706 5513.9 -39220 -39220 0.00024763 7.6195e-05 0.00038097 4.9732e+05 2024-05-09 20:04:29,831 INFO [main.py:798]
{rank 0/128} MD step = 337900 step time: 00:00:00.347415 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:04:51,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 49.844 -33796 5462.9 -39259 -39259 0.0003524 -3.8097e-05 0.00032383 4.9749e+05 2024-05-09 20:05:24,735 INFO [main.py:798]
{rank 0/128} MD step = 338000 step time: 00:00:00.317409 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:05:40,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 49.703 -33760 5447.5 -39208 -39208 0.00028335 0.00018096 0.00026668 4.9767e+05 2024-05-09 20:06:14,785 INFO [main.py:798]
{rank 0/128} MD step = 338100 step time: 00:00:00.348746 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:06:36,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 49.479 -33810 5423 -39233 -39233 0.00019049 0.00020954 0.00043812 4.9785e+05 2024-05-09 20:07:10,627 INFO [main.py:798]
{rank 0/128} MD step = 338200 step time: 00:00:00.317399 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:07:24,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 49.819 -33851 5460.2 -39311 -39311 0.00024763 0.00020954 0.00022858 4.9798e+05 2024-05-09 20:07:57,343 INFO [main.py:798]
{rank 0/128} MD step = 338300 step time: 00:00:00.344124 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:08:11,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 50.154 -33750 5497 -39247 -39247 0.00027621 0.00014048 0.00034288 4.9816e+05 2024-05-09 20:08:46,319 INFO [main.py:798]
{rank 0/128} MD step = 338400 step time: 00:00:00.335494 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:09:14,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 51.455 -33649 5639.5 -39288 -39288 0.00028573 0.00024763 0.00040002 4.9833e+05 2024-05-09 20:09:50,603 INFO [main.py:798]
{rank 0/128} MD step = 338500 step time: 00:00:00.334557 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:10:04,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 49.456 -33880 5420.4 -39301 -39301 0.00020001 0.00026192 0.00034288 4.9846e+05 2024-05-09 20:10:40,339 INFO [main.py:798]
{rank 0/128} MD step = 338600 step time: 00:00:00.355914 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:10:55,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 49.627 -33823 5439.2 -39262 -39262 0.00024763 0.00023811 0.00056194 4.9863e+05 2024-05-09 20:11:34,642 INFO [main.py:798]
{rank 0/128} MD step = 338700 step time: 00:00:00.314057 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:11:51,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 50.28 -33732 5510.7 -39243 -39243 0.00022858 0.00023811 0.00027144 4.9879e+05 2024-05-09 20:12:26,084 INFO [main.py:798]
{rank 0/128} MD step = 338800 step time: 00:00:00.346293 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:12:40,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 50.504 -33725 5535.3 -39260 -39260 0.00020954 0.00017144 0.00022858 4.9896e+05 2024-05-09 20:13:15,729 INFO [main.py:798]
{rank 0/128} MD step = 338900 step time: 00:00:00.347425 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:13:41,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 50.623 -33761 5548.4 -39309 -39309 0.00023811 0.00024763 0.00026668 4.9911e+05 2024-05-09 20:14:14,131 INFO [main.py:798]
{rank 0/128} MD step = 339000 step time: 00:00:00.329237 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:14:29,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 50.681 -33780 5554.7 -39335 -39335 0.00022858 0.00015239 0.00032383 4.9927e+05 2024-05-09 20:15:03,360 INFO [main.py:798]
{rank 0/128} MD step = 339100 step time: 00:00:00.354822 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:15:16,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 50.609 -33725 5546.8 -39272 -39272 0.00029525 0.00022858 0.0003905 4.9941e+05 2024-05-09 20:15:51,353 INFO [main.py:798]
{rank 0/128} MD step = 339200 step time: 00:00:00.371066 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:16:03,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 50.443 -33823 5528.7 -39352 -39352 0.00018096 0.00030478 0.00030478 4.9955e+05 2024-05-09 20:16:34,884 INFO [main.py:798]
{rank 0/128} MD step = 339300 step time: 00:00:00.329150 Performance: 32.555 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:16:48,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 50.212 -33816 5503.3 -39319 -39319 0.00027144 0.00022858 0.00034764 4.9969e+05 2024-05-09 20:17:19,463 INFO [main.py:798]
{rank 0/128} MD step = 339400 step time: 00:00:00.321080 Performance: 32.557 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:17:34,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 50.089 -33709 5489.8 -39199 -39199 0.00029525 0.00019049 0.00037145 4.9988e+05 2024-05-09 20:18:07,676 INFO [main.py:798]
{rank 0/128} MD step = 339500 step time: 00:00:00.370357 Performance: 32.557 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:18:26,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 49.698 -33817 5446.9 -39264 -39264 0.00017144 0.00025716 0.00030002 5.0003e+05 2024-05-09 20:18:58,679 INFO [main.py:798]
{rank 0/128} MD step = 339600 step time: 00:00:00.346645 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:19:11,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 49.941 -33877 5473.6 -39351 -39351 0.00030478 0.00040955 0.00038097 5.0014e+05 2024-05-09 20:19:42,342 INFO [main.py:798]
{rank 0/128} MD step = 339700 step time: 00:00:00.351174 Performance: 32.559 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:19:55,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 50.501 -33571 5535 -39106 -39106 0.00020954 0.00011429 0.00030478 5.0032e+05 2024-05-09 20:20:28,292 INFO [main.py:798]
{rank 0/128} MD step = 339800 step time: 00:00:00.327098 Performance: 32.561 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:20:42,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 49.719 -33742 5449.3 -39192 -39192 0.00030478 0.00022858 0.0004286 5.0044e+05 2024-05-09 20:21:13,545 INFO [main.py:798]
{rank 0/128} MD step = 339900 step time: 00:00:00.333443 Performance: 32.562 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:21:27,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 49.478 -33716 5422.8 -39139 -39139 0.00022858 0.00024763 0.00044764 5.0061e+05 2024-05-09 20:21:59,890 INFO [main.py:798]
{rank 0/128} MD step = 340000 step time: 00:00:00.331650 Performance: 32.563 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:22:13,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 49.858 -33861 5464.5 -39326 -39326 0.00022858 5.7146e-05 0.00046669 5.0075e+05 2024-05-09 20:22:51,409 INFO [main.py:798]
{rank 0/128} MD step = 340100 step time: 00:00:00.351845 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:23:17,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 49.554 -33857 5431.1 -39288 -39288 0.00026668 0.00016191 0.00037145 5.0092e+05 2024-05-09 20:23:47,930 INFO [main.py:798]
{rank 0/128} MD step = 340200 step time: 00:00:00.347157 Performance: 32.563 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:24:05,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 49.383 -33847 5412.4 -39259 -39259 0.00023811 0.00014287 0.00022858 5.0109e+05 2024-05-09 20:24:35,621 INFO [main.py:798]
{rank 0/128} MD step = 340300 step time: 00:00:00.329701 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:24:53,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 49.748 -33822 5452.5 -39274 -39274 9.5243e-05 0.00011429 0.00023811 5.0123e+05 2024-05-09 20:25:30,390 INFO [main.py:798]
{rank 0/128} MD step = 340400 step time: 00:00:00.351693 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 20:25:44,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 50.025 -33867 5482.8 -39350 -39350 0.00024287 0.00013334 0.00030478 5.0138e+05 2024-05-09 20:26:18,806 INFO [main.py:798]
{rank 0/128} MD step = 340500 step time: 00:00:00.326193 Performance: 32.565 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:26:32,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 50.601 -33750 5545.9 -39296 -39296 0.00026668 0.00022858 0.00041907 5.0157e+05 2024-05-09 20:27:03,460 INFO [main.py:798]
{rank 0/128} MD step = 340600 step time: 00:00:00.308269 Performance: 32.566 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:27:20,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 49.785 -33916 5456.5 -39373 -39373 0.00046669 0.00024763 0.00048098 5.0172e+05 2024-05-09 20:27:54,749 INFO [main.py:798]
{rank 0/128} MD step = 340700 step time: 00:00:00.345401 Performance: 32.566 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:28:11,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 50.007 -33782 5480.8 -39263 -39263 7.6195e-05 0.00020954 0.00041907 5.0189e+05 2024-05-09 20:28:42,509 INFO [main.py:798]
{rank 0/128} MD step = 340800 step time: 00:00:00.348727 Performance: 32.567 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:28:56,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 50.711 -33808 5557.9 -39366 -39366 0.00010477 0.00014763 0.00034288 5.0202e+05 2024-05-09 20:29:29,995 INFO [main.py:798]
{rank 0/128} MD step = 340900 step time: 00:00:00.341566 Performance: 32.568 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:29:49,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 50.397 -33712 5523.6 -39235 -39235 0.00021906 0.00017144 0.00030478 5.0219e+05 2024-05-09 20:30:27,168 INFO [main.py:798]
{rank 0/128} MD step = 341000 step time: 00:00:00.354119 Performance: 32.568 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:30:41,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 49.645 -33772 5441.2 -39213 -39213 0.00022858 0.00010477 0.00023811 5.0238e+05 2024-05-09 20:31:11,877 INFO [main.py:798]
{rank 0/128} MD step = 341100 step time: 00:00:00.336781 Performance: 32.569 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:31:33,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 50.072 -33729 5487.9 -39217 -39217 0.00023811 0.00022382 0.00036193 5.0254e+05 2024-05-09 20:32:05,253 INFO [main.py:798]
{rank 0/128} MD step = 341200 step time: 00:00:00.336958 Performance: 32.569 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:32:17,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 50.061 -33928 5486.8 -39415 -39415 0.00025716 0.00022858 0.00026668 5.0266e+05 2024-05-09 20:32:48,192 INFO [main.py:798]
{rank 0/128} MD step = 341300 step time: 00:00:00.312759 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:33:05,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 49.872 -33856 5466 -39322 -39322 0.00035716 0.00011429 0.0003905 5.0282e+05 2024-05-09 20:33:39,256 INFO [main.py:798]
{rank 0/128} MD step = 341400 step time: 00:00:00.399231 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:33:56,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 51.047 -33745 5594.8 -39340 -39340 0.00025716 0.00024763 0.00038097 5.0299e+05 2024-05-09 20:34:27,445 INFO [main.py:798]
{rank 0/128} MD step = 341500 step time: 00:00:00.341492 Performance: 32.572 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:34:41,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 50.259 -33798 5508.5 -39306 -39306 0.00014287 0.00013334 0.00034288 5.0313e+05 2024-05-09 20:35:11,032 INFO [main.py:798]
{rank 0/128} MD step = 341600 step time: 00:00:00.326735 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:35:26,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 49.794 -33829 5457.5 -39287 -39287 0.00022858 8.5719e-05 0.00026668 5.0328e+05 2024-05-09 20:36:02,553 INFO [main.py:798]
{rank 0/128} MD step = 341700 step time: 00:00:00.403287 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:36:18,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 50.268 -33772 5509.4 -39281 -39281 0.0003524 0.00024763 0.00037145 5.0343e+05 2024-05-09 20:36:48,476 INFO [main.py:798]
{rank 0/128} MD step = 341800 step time: 00:00:00.372681 Performance: 32.575 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:37:10,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 50.398 -33716 5523.7 -39240 -39240 0.00026668 0.00028573 0.00024763 5.0357e+05 2024-05-09 20:37:40,255 INFO [main.py:798]
{rank 0/128} MD step = 341900 step time: 00:00:00.350259 Performance: 32.576 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:37:52,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 50.484 -33785 5533.1 -39318 -39318 0.00011429 0.00026668 0.00038574 5.0369e+05 2024-05-09 20:38:24,380 INFO [main.py:798]
{rank 0/128} MD step = 342000 step time: 00:00:00.340581 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:38:38,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 49.654 -33794 5442.2 -39237 -39237 0.00026668 0.00016191 0.00028573 5.0387e+05 2024-05-09 20:39:07,820 INFO [main.py:798]
{rank 0/128} MD step = 342100 step time: 00:00:00.379349 Performance: 32.579 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:39:27,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 49.384 -33761 5412.5 -39173 -39173 0.00019049 0.00011429 0.00044764 5.0402e+05 2024-05-09 20:39:59,237 INFO [main.py:798]
{rank 0/128} MD step = 342200 step time: 00:00:00.315103 Performance: 32.579 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:40:14,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 50.09 -33844 5489.9 -39334 -39334 0.00023811 0.00024763 0.00019049 5.0417e+05 2024-05-09 20:40:46,486 INFO [main.py:798]
{rank 0/128} MD step = 342300 step time: 00:00:00.340670 Performance: 32.580 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:41:01,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 49.845 -33731 5463.1 -39194 -39194 0.00019049 0.00017144 0.00026668 5.0434e+05 2024-05-09 20:41:35,340 INFO [main.py:798]
{rank 0/128} MD step = 342400 step time: 00:00:00.377513 Performance: 32.581 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 20:41:51,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 50.081 -33706 5489 -39195 -39195 0.00019049 0.00019049 0.00040002 5.0446e+05 2024-05-09 20:42:23,418 INFO [main.py:798]
{rank 0/128} MD step = 342500 step time: 00:00:00.369140 Performance: 32.582 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 20:42:35,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 49.68 -33758 5445 -39203 -39203 0.00015239 0.00030478 0.00047622 5.0463e+05 2024-05-09 20:43:05,192 INFO [main.py:798]
{rank 0/128} MD step = 342600 step time: 00:00:00.373484 Performance: 32.584 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 20:43:18,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 49.374 -33795 5411.5 -39206 -39206 0.00022858 0.00022858 0.00042383 5.0478e+05 2024-05-09 20:43:48,020 INFO [main.py:798]
{rank 0/128} MD step = 342700 step time: 00:00:00.306912 Performance: 32.586 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 20:44:00,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 49.826 -33862 5461 -39323 -39323 0.00023811 9.5243e-05 0.00030478 5.0491e+05 2024-05-09 20:44:33,253 INFO [main.py:798]
{rank 0/128} MD step = 342800 step time: 00:00:00.371920 Performance: 32.587 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:44:44,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 49.601 -33876 5436.3 -39312 -39312 0.00020954 4.7622e-05 0.00030954 5.0506e+05 2024-05-09 20:45:16,120 INFO [main.py:798]
{rank 0/128} MD step = 342900 step time: 00:00:00.325459 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:45:26,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 49.855 -33890 5464.2 -39355 -39355 0.00014287 0.00015239 0.00022858 5.0522e+05 2024-05-09 20:45:59,838 INFO [main.py:798]
{rank 0/128} MD step = 343000 step time: 00:00:00.304967 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:46:12,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 50.841 -33692 5572.2 -39264 -39264 0.00026668 0.00017144 0.00023811 5.0537e+05 2024-05-09 20:46:45,611 INFO [main.py:798]
{rank 0/128} MD step = 343100 step time: 00:00:00.290720 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:47:00,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 49.951 -33744 5474.7 -39218 -39218 0.00032383 0.00016191 0.0003905 5.0553e+05 2024-05-09 20:47:35,608 INFO [main.py:798]
{rank 0/128} MD step = 343200 step time: 00:00:00.320791 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:47:53,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 49.974 -33852 5477.2 -39329 -39329 0.00026668 0.00019049 0.00040002 5.057e+05 2024-05-09 20:48:28,667 INFO [main.py:798]
{rank 0/128} MD step = 343300 step time: 00:00:00.348634 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:48:47,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 49.959 -33766 5475.6 -39241 -39241 0.00019049 0.00016191 0.00040002 5.0589e+05 2024-05-09 20:49:18,638 INFO [main.py:798]
{rank 0/128} MD step = 343400 step time: 00:00:00.312937 Performance: 32.593 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:49:32,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 49.829 -33790 5461.3 -39252 -39252 0.00030002 0.00010477 0.00015239 5.0605e+05 2024-05-09 20:50:03,416 INFO [main.py:798]
{rank 0/128} MD step = 343500 step time: 00:00:00.318309 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:50:20,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 49.956 -33807 5475.3 -39282 -39282 0.00028573 0.0002262 0.00043812 5.0618e+05 2024-05-09 20:50:55,845 INFO [main.py:798]
{rank 0/128} MD step = 343600 step time: 00:00:00.332755 Performance: 32.595 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:51:09,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 49.149 -33932 5386.7 -39319 -39319 0.00024763 0.00022858 0.00026668 5.0633e+05 2024-05-09 20:51:41,922 INFO [main.py:798]
{rank 0/128} MD step = 343700 step time: 00:00:00.311249 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:51:58,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 49.247 -33857 5397.6 -39255 -39255 0.00026668 0.00030478 0.00022858 5.0652e+05 2024-05-09 20:52:32,094 INFO [main.py:798]
{rank 0/128} MD step = 343800 step time: 00:00:00.308886 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:52:48,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 50.227 -33743 5505 -39248 -39248 0.00032383 3.8097e-05 0.00020954 5.0669e+05 2024-05-09 20:53:21,130 INFO [main.py:798]
{rank 0/128} MD step = 343900 step time: 00:00:00.307834 Performance: 32.597 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:53:34,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 50.243 -33770 5506.7 -39277 -39277 0.00013334 0.00013334 0.00029049 5.0683e+05 2024-05-09 20:54:07,614 INFO [main.py:798]
{rank 0/128} MD step = 344000 step time: 00:00:00.371001 Performance: 32.598 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 20:54:24,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 50.295 -33702 5512.4 -39215 -39215 0.00019049 0 0.00025716 5.0697e+05 2024-05-09 20:54:55,368 INFO [main.py:798]
{rank 0/128} MD step = 344100 step time: 00:00:00.330071 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:55:18,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 50.053 -33704 5485.9 -39190 -39190 0.00023335 1.9049e-05 0.00038097 5.0714e+05 2024-05-09 20:55:49,949 INFO [main.py:798]
{rank 0/128} MD step = 344200 step time: 00:00:00.365824 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:56:04,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 50.296 -33579 5512.5 -39092 -39092 0.00016191 0.00015239 0.00037145 5.0732e+05 2024-05-09 20:56:33,597 INFO [main.py:798]
{rank 0/128} MD step = 344300 step time: 00:00:00.307089 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:56:50,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 50.397 -33616 5523.5 -39140 -39140 0.00015239 0.00017144 0.00027621 5.0748e+05 2024-05-09 20:57:20,642 INFO [main.py:798]
{rank 0/128} MD step = 344400 step time: 00:00:00.335261 Performance: 32.602 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:57:36,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 49.954 -33749 5475.1 -39224 -39224 0.00024763 0.00025716 0.00043812 5.0762e+05 2024-05-09 20:58:11,678 INFO [main.py:798]
{rank 0/128} MD step = 344500 step time: 00:00:00.329684 Performance: 32.602 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:58:26,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 49.968 -33831 5476.5 -39308 -39308 0.00017144 0.00018572 0.00020954 5.0778e+05 2024-05-09 20:58:58,115 INFO [main.py:798]
{rank 0/128} MD step = 344600 step time: 00:00:00.360344 Performance: 32.603 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 20:59:29,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 50.507 -33783 5535.6 -39318 -39318 0.00038097 0.00019049 0.00040478 5.0791e+05 2024-05-09 21:00:16,030 INFO [main.py:798]
{rank 0/128} MD step = 344700 step time: 00:00:00.303797 Performance: 32.599 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 21:00:33,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 49.932 -33752 5472.6 -39224 -39224 0.00027144 0.00024763 0.00036193 5.0805e+05 2024-05-09 21:01:05,975 INFO [main.py:798]
{rank 0/128} MD step = 344800 step time: 00:00:00.275597 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:01:20,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 49.751 -33834 5452.7 -39287 -39287 0.00019049 0.0001762 0.0003905 5.0819e+05 2024-05-09 21:01:53,547 INFO [main.py:798]
{rank 0/128} MD step = 344900 step time: 00:00:00.328504 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:02:07,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 49.734 -33730 5450.9 -39181 -39181 0.00020954 -9.5243e-06 0.00041907 5.0838e+05 2024-05-09 21:02:44,554 INFO [main.py:798]
{rank 0/128} MD step = 345000 step time: 00:00:00.336867 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:02:58,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 49.414 -33754 5415.8 -39169 -39169 0.00030478 0.00010953 0.00047622 5.0852e+05 2024-05-09 21:03:32,902 INFO [main.py:798]
{rank 0/128} MD step = 345100 step time: 00:00:00.322646 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:04:05,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 49.647 -33729 5441.4 -39171 -39171 0.00028573 0.00019049 0.00034288 5.087e+05 2024-05-09 21:04:42,766 INFO [main.py:798]
{rank 0/128} MD step = 345200 step time: 00:00:00.311830 Performance: 32.598 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 21:04:57,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 49.713 -33774 5448.6 -39223 -39223 0.00024287 0.00030478 0.00030002 5.0882e+05 2024-05-09 21:05:31,800 INFO [main.py:798]
{rank 0/128} MD step = 345300 step time: 00:00:00.271281 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:05:47,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 50.343 -33709 5517.6 -39226 -39226 0.00027621 0.00025716 0.00023811 5.09e+05 2024-05-09 21:06:18,798 INFO [main.py:798]
{rank 0/128} MD step = 345400 step time: 00:00:00.311923 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:06:33,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 50.317 -33533 5514.8 -39048 -39048 0.00022858 0.00017144 0.00036193 5.0917e+05 2024-05-09 21:07:07,703 INFO [main.py:798]
{rank 0/128} MD step = 345500 step time: 00:00:00.334355 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:07:21,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 49.507 -33777 5426 -39203 -39203 0.00026668 6.667e-05 0.00034288 5.0929e+05 2024-05-09 21:07:58,202 INFO [main.py:798]
{rank 0/128} MD step = 345600 step time: 00:00:00.331150 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:08:19,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 50.417 -33636 5525.8 -39162 -39162 0.00017144 9.5243e-05 0.00043812 5.0946e+05 2024-05-09 21:08:50,206 INFO [main.py:798]
{rank 0/128} MD step = 345700 step time: 00:00:00.319095 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:09:07,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 49.553 -33791 5431.1 -39222 -39222 0.00020954 5.7146e-05 0.00048574 5.0961e+05 2024-05-09 21:09:38,202 INFO [main.py:798]
{rank 0/128} MD step = 345800 step time: 00:00:00.290014 Performance: 32.602 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:09:49,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 50.262 -33667 5508.8 -39175 -39175 0.00032383 0.00013334 0.0003143 5.0977e+05 2024-05-09 21:10:28,266 INFO [main.py:798]
{rank 0/128} MD step = 345900 step time: 00:00:00.318437 Performance: 32.603 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:10:41,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 50.93 -33540 5582 -39122 -39122 0.00018096 0.00026668 0.00024763 5.0992e+05 2024-05-09 21:11:14,673 INFO [main.py:798]
{rank 0/128} MD step = 346000 step time: 00:00:00.306000 Performance: 32.604 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:11:26,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 49.504 -33583 5425.7 -39009 -39009 0.00026668 0.00019049 0.00028573 5.1007e+05 2024-05-09 21:11:58,697 INFO [main.py:798]
{rank 0/128} MD step = 346100 step time: 00:00:00.277001 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:12:15,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 49.639 -33752 5440.4 -39193 -39193 0.00020954 0.00044764 0.0004905 5.102e+05 2024-05-09 21:12:48,930 INFO [main.py:798]
{rank 0/128} MD step = 346200 step time: 00:00:00.301384 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:13:03,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 49.751 -33668 5452.8 -39121 -39121 0.00038097 0.00020954 0.00036193 5.1035e+05 2024-05-09 21:13:43,438 INFO [main.py:798]
{rank 0/128} MD step = 346300 step time: 00:00:00.315382 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:13:55,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 50.283 -33659 5511.1 -39170 -39170 0.00026668 0.00022858 0.00032383 5.1052e+05 2024-05-09 21:14:34,052 INFO [main.py:798]
{rank 0/128} MD step = 346400 step time: 00:00:00.370709 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:14:46,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 49.316 -33641 5405.1 -39046 -39046 0.00017144 -0.00020954 0.00043812 5.1065e+05 2024-05-09 21:15:20,368 INFO [main.py:798]
{rank 0/128} MD step = 346500 step time: 00:00:00.346921 Performance: 32.607 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:15:34,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 50.367 -33495 5520.3 -39016 -39016 0.00023811 0.00022858 0.00028573 5.108e+05 2024-05-09 21:16:05,904 INFO [main.py:798]
{rank 0/128} MD step = 346600 step time: 00:00:00.347264 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:16:18,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 49.506 -33701 5425.9 -39127 -39127 0.00024763 0.00022858 0.00036193 5.1098e+05 2024-05-09 21:16:47,579 INFO [main.py:798]
{rank 0/128} MD step = 346700 step time: 00:00:00.309712 Performance: 32.611 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:17:02,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 49.922 -33690 5471.5 -39162 -39162 0.00020954 0.00019049 0.00033335 5.1112e+05 2024-05-09 21:17:34,602 INFO [main.py:798]
{rank 0/128} MD step = 346800 step time: 00:00:00.351216 Performance: 32.612 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:17:47,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 49.737 -33749 5451.2 -39201 -39201 0.00024763 0.00037145 0.00018572 5.1127e+05 2024-05-09 21:18:20,087 INFO [main.py:798]
{rank 0/128} MD step = 346900 step time: 00:00:00.342921 Performance: 32.613 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:18:34,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 50.07 -33766 5487.7 -39253 -39253 0.00027144 0.00024763 0.00043812 5.1142e+05 2024-05-09 21:19:05,922 INFO [main.py:798]
{rank 0/128} MD step = 347000 step time: 00:00:00.364205 Performance: 32.614 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:19:22,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 49.459 -33704 5420.7 -39124 -39124 0.00032383 9.5243e-05 0.00034288 5.1159e+05 2024-05-09 21:19:55,392 INFO [main.py:798]
{rank 0/128} MD step = 347100 step time: 00:00:00.312871 Performance: 32.615 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:20:12,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 50.459 -33542 5530.3 -39072 -39072 0.00019049 7.6195e-05 0.00034288 5.117e+05 2024-05-09 21:20:46,167 INFO [main.py:798]
{rank 0/128} MD step = 347200 step time: 00:00:00.367401 Performance: 32.615 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:21:10,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 49.908 -33656 5470 -39126 -39126 0.00024763 0.00023811 0.00016191 5.1186e+05 2024-05-09 21:21:40,587 INFO [main.py:798]
{rank 0/128} MD step = 347300 step time: 00:00:00.333957 Performance: 32.615 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 21:21:57,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 49.753 -33666 5453 -39118 -39118 0.00016191 6.667e-05 0.00036193 5.1202e+05 2024-05-09 21:22:27,561 INFO [main.py:798]
{rank 0/128} MD step = 347400 step time: 00:00:00.348005 Performance: 32.616 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:22:41,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 50.078 -33715 5488.6 -39204 -39204 0.00019049 0.00013334 0.00030478 5.1217e+05 2024-05-09 21:23:14,545 INFO [main.py:798]
{rank 0/128} MD step = 347500 step time: 00:00:00.378152 Performance: 32.617 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:23:28,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 49.694 -33659 5446.5 -39106 -39106 0.00034288 0.0003143 0.00022858 5.1235e+05 2024-05-09 21:23:58,898 INFO [main.py:798]
{rank 0/128} MD step = 347600 step time: 00:00:00.318631 Performance: 32.619 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:24:11,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 50.375 -33664 5521.2 -39185 -39185 0.00012382 0.00013334 0.00040002 5.125e+05 2024-05-09 21:24:42,944 INFO [main.py:798]
{rank 0/128} MD step = 347700 step time: 00:00:00.364833 Performance: 32.620 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:24:55,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 50.96 -33617 5585.2 -39202 -39202 0.00025716 0.00022858 0.00041907 5.1265e+05 2024-05-09 21:25:30,896 INFO [main.py:798]
{rank 0/128} MD step = 347800 step time: 00:00:00.353597 Performance: 32.621 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:25:44,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 50.321 -33671 5515.2 -39186 -39186 0.0003524 0.00022858 0.00029525 5.1281e+05 2024-05-09 21:26:16,199 INFO [main.py:798]
{rank 0/128} MD step = 347900 step time: 00:00:00.325890 Performance: 32.623 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:26:31,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 49.904 -33628 5469.6 -39098 -39098 3.3335e-05 0.00019049 0.00028573 5.1298e+05 2024-05-09 21:27:03,536 INFO [main.py:798]
{rank 0/128} MD step = 348000 step time: 00:00:00.353918 Performance: 32.624 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:27:18,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 50.931 -33616 5582.1 -39199 -39199 0.00020954 3.8097e-05 0.00032383 5.1311e+05 2024-05-09 21:27:51,140 INFO [main.py:798]
{rank 0/128} MD step = 348100 step time: 00:00:00.274844 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:28:02,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 49.931 -33755 5472.5 -39228 -39228 0.00030478 7.6195e-05 0.00032383 5.1326e+05 2024-05-09 21:28:40,410 INFO [main.py:798]
{rank 0/128} MD step = 348200 step time: 00:00:00.279528 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:28:57,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 50.373 -33557 5520.9 -39078 -39078 0.00015239 0.0001762 0.00037145 5.1343e+05 2024-05-09 21:29:33,042 INFO [main.py:798]
{rank 0/128} MD step = 348300 step time: 00:00:00.328910 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:29:46,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 49.783 -33694 5456.3 -39151 -39151 0.00019049 0.00022858 0.00036193 5.1355e+05 2024-05-09 21:30:19,369 INFO [main.py:798]
{rank 0/128} MD step = 348400 step time: 00:00:00.330543 Performance: 32.627 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:30:29,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 49.877 -33637 5466.5 -39104 -39104 0.00024763 0 0.00034764 5.1371e+05 2024-05-09 21:31:01,922 INFO [main.py:798]
{rank 0/128} MD step = 348500 step time: 00:00:00.338492 Performance: 32.628 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:31:13,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 50.21 -33680 5503 -39183 -39183 0.00021906 0.00013334 0.00041907 5.1386e+05 2024-05-09 21:31:47,196 INFO [main.py:798]
{rank 0/128} MD step = 348600 step time: 00:00:00.333594 Performance: 32.630 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:32:00,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 50.607 -33542 5546.5 -39089 -39089 0.00030478 0.00026668 0.00024763 5.1403e+05 2024-05-09 21:32:34,563 INFO [main.py:798]
{rank 0/128} MD step = 348700 step time: 00:00:00.306142 Performance: 32.631 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 21:32:45,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 50.392 -33568 5523 -39091 -39091 0.00022858 0.00022858 0.00034288 5.1415e+05 2024-05-09 21:33:18,013 INFO [main.py:798]
{rank 0/128} MD step = 348800 step time: 00:00:00.353088 Performance: 32.632 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-09 21:33:29,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 49.663 -33753 5443.1 -39196 -39196 0.00015239 0.00019525 0.00036669 5.143e+05 2024-05-09 21:34:02,427 INFO [main.py:798]
{rank 0/128} MD step = 348900 step time: 00:00:00.313036 Performance: 32.634 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:34:18,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 50.255 -33591 5508 -39099 -39099 0.00026668 9.5243e-05 0.00041907 5.1446e+05 2024-05-09 21:34:51,189 INFO [main.py:798]
{rank 0/128} MD step = 349000 step time: 00:00:00.393537 Performance: 32.635 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:35:04,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 49.664 -33763 5443.2 -39207 -39207 0.00026668 0.00026668 0.0003143 5.1461e+05 2024-05-09 21:35:34,726 INFO [main.py:798]
{rank 0/128} MD step = 349100 step time: 00:00:00.295662 Performance: 32.636 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:35:46,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 50.314 -33784 5514.4 -39298 -39298 0.00014287 0.00030478 0.00024287 5.1474e+05 2024-05-09 21:36:22,543 INFO [main.py:798]
{rank 0/128} MD step = 349200 step time: 00:00:00.288530 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:36:38,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 50.864 -33688 5574.8 -39262 -39262 0.0004024 0.00030478 0.00034288 5.1491e+05 2024-05-09 21:37:10,555 INFO [main.py:798]
{rank 0/128} MD step = 349300 step time: 00:00:00.286080 Performance: 32.638 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:37:28,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 49.96 -33678 5475.7 -39154 -39154 0.00024763 0.00013334 0.00017144 5.1507e+05 2024-05-09 21:38:02,553 INFO [main.py:798]
{rank 0/128} MD step = 349400 step time: 00:00:00.303017 Performance: 32.638 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:38:17,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 49.652 -33818 5441.9 -39260 -39260 0.00032383 -3.8097e-05 0.00019049 5.1523e+05 2024-05-09 21:38:49,665 INFO [main.py:798]
{rank 0/128} MD step = 349500 step time: 00:00:00.375253 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:39:01,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 51.048 -33595 5594.9 -39190 -39190 0.00024763 0.00015239 0.00034288 5.1537e+05 2024-05-09 21:39:34,880 INFO [main.py:798]
{rank 0/128} MD step = 349600 step time: 00:00:00.332982 Performance: 32.641 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:39:50,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 50.524 -33648 5537.4 -39185 -39185 0.00028573 0.00028573 0.00051431 5.1553e+05 2024-05-09 21:40:25,996 INFO [main.py:798]
{rank 0/128} MD step = 349700 step time: 00:00:00.408993 Performance: 32.641 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:40:41,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 50.426 -33692 5526.7 -39219 -39219 0.00030478 0.00020954 0.00037145 5.1568e+05 2024-05-09 21:41:13,536 INFO [main.py:798]
{rank 0/128} MD step = 349800 step time: 00:00:00.359515 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:41:25,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 49.898 -33720 5468.9 -39189 -39189 0.00024763 0.00012382 0.00019049 5.1584e+05 2024-05-09 21:41:59,398 INFO [main.py:798]
{rank 0/128} MD step = 349900 step time: 00:00:00.380829 Performance: 32.643 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:42:18,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 49.913 -33729 5470.6 -39200 -39200 0.00021906 0.00023811 0.00034288 5.1599e+05 2024-05-09 21:42:51,698 INFO [main.py:798]
{rank 0/128} MD step = 350000 step time: 00:00:00.320523 Performance: 32.643 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:43:04,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 50.327 -33657 5515.9 -39173 -39173 8.5719e-05 -3.8097e-05 0.00028573 5.1612e+05 2024-05-09 21:43:34,951 INFO [main.py:798]
{rank 0/128} MD step = 350100 step time: 00:00:00.320666 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:43:47,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 49.951 -33781 5474.7 -39256 -39256 0.00020001 0.00027621 0.00036193 5.1624e+05 2024-05-09 21:44:23,217 INFO [main.py:798]
{rank 0/128} MD step = 350200 step time: 00:00:00.323503 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:44:47,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 49.732 -33722 5450.6 -39173 -39173 0.00023811 0.00012382 0.00036193 5.1641e+05 2024-05-09 21:45:22,610 INFO [main.py:798]
{rank 0/128} MD step = 350300 step time: 00:00:00.299724 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:45:35,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 49.994 -33796 5479.4 -39276 -39276 0.00022858 -2.8573e-05 0.00026668 5.1657e+05 2024-05-09 21:46:12,162 INFO [main.py:798]
{rank 0/128} MD step = 350400 step time: 00:00:00.312395 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:46:25,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 50.576 -33697 5543.1 -39240 -39240 0.0003143 0.00015239 0.00046669 5.1671e+05 2024-05-09 21:46:58,285 INFO [main.py:798]
{rank 0/128} MD step = 350500 step time: 00:00:00.400460 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:47:09,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 49.193 -33833 5391.7 -39225 -39225 0.0003143 1.9049e-05 0.00038097 5.1687e+05 2024-05-09 21:47:41,034 INFO [main.py:798]
{rank 0/128} MD step = 350600 step time: 00:00:00.374522 Performance: 32.648 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:47:53,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 50.27 -33785 5509.7 -39294 -39294 0.00022858 0.00017144 0.00041907 5.17e+05 2024-05-09 21:48:23,155 INFO [main.py:798]
{rank 0/128} MD step = 350700 step time: 00:00:00.340611 Performance: 32.650 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 21:48:35,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 50.924 -33755 5581.4 -39337 -39337 0.00014287 0.00020954 0.00034764 5.1715e+05 2024-05-09 21:49:08,133 INFO [main.py:798]
{rank 0/128} MD step = 350800 step time: 00:00:00.263478 Performance: 32.652 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:49:19,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 50.5 -33761 5534.9 -39296 -39296 0.00020954 0.00016668 0.00041907 5.1731e+05 2024-05-09 21:49:50,680 INFO [main.py:798]
{rank 0/128} MD step = 350900 step time: 00:00:00.273349 Performance: 32.653 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:50:02,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 49.787 -33766 5456.7 -39222 -39222 0.00024763 -1.9049e-05 0.00024763 5.1745e+05 2024-05-09 21:50:37,110 INFO [main.py:798]
{rank 0/128} MD step = 351000 step time: 00:00:00.305839 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:50:47,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 49.971 -33824 5476.8 -39301 -39301 0.00030478 3.8097e-05 0.00030478 5.176e+05 2024-05-09 21:51:23,883 INFO [main.py:798]
{rank 0/128} MD step = 351100 step time: 00:00:00.281952 Performance: 32.656 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:51:35,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 49.99 -33765 5479 -39244 -39244 0.00017144 0.00013334 0.00044764 5.1776e+05 2024-05-09 21:52:11,553 INFO [main.py:798]
{rank 0/128} MD step = 351200 step time: 00:00:00.331429 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:52:36,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 50.016 -33647 5481.8 -39128 -39128 0.00024763 0.00019049 0.00045717 5.1794e+05 2024-05-09 21:53:12,160 INFO [main.py:798]
{rank 0/128} MD step = 351300 step time: 00:00:00.298034 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:53:25,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 49.227 -33890 5395.3 -39286 -39286 0.00022858 0.00022858 0.00026668 5.1811e+05 2024-05-09 21:53:59,369 INFO [main.py:798]
{rank 0/128} MD step = 351400 step time: 00:00:00.304253 Performance: 32.656 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:54:13,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 49.94 -33836 5473.5 -39310 -39310 0.00024763 0.00028573 0.00037145 5.1825e+05 2024-05-09 21:54:45,642 INFO [main.py:798]
{rank 0/128} MD step = 351500 step time: 00:00:00.269051 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:55:00,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 50.111 -33778 5492.2 -39270 -39270 0.00030478 9.5243e-05 0.00032383 5.184e+05 2024-05-09 21:55:34,735 INFO [main.py:798]
{rank 0/128} MD step = 351600 step time: 00:00:00.321240 Performance: 32.658 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:55:48,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 49.712 -33802 5448.5 -39250 -39250 0.00024763 5.7146e-05 0.00021906 5.1857e+05 2024-05-09 21:56:23,922 INFO [main.py:798]
{rank 0/128} MD step = 351700 step time: 00:00:00.367688 Performance: 32.659 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:56:38,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 50.424 -33754 5526.5 -39280 -39280 0.00043812 0.00021906 0.00047622 5.1872e+05 2024-05-09 21:57:11,949 INFO [main.py:798]
{rank 0/128} MD step = 351800 step time: 00:00:00.314330 Performance: 32.660 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:57:24,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 50.148 -33857 5496.3 -39353 -39353 0.00025716 0.00026668 0.00041907 5.1885e+05 2024-05-09 21:57:57,392 INFO [main.py:798]
{rank 0/128} MD step = 351900 step time: 00:00:00.343114 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:58:09,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 50.28 -33803 5510.7 -39314 -39314 0.00025716 0.00021906 0.00049527 5.1901e+05 2024-05-09 21:58:46,824 INFO [main.py:798]
{rank 0/128} MD step = 352000 step time: 00:00:00.280241 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:58:58,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 50.232 -33667 5505.5 -39172 -39172 0.00020954 0.00013334 0.00045717 5.192e+05 2024-05-09 21:59:31,358 INFO [main.py:798]
{rank 0/128} MD step = 352100 step time: 00:00:00.333795 Performance: 32.663 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 21:59:45,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 49.65 -33848 5441.7 -39290 -39290 0.00011429 0.00020239 0.00041907 5.1933e+05 2024-05-09 22:00:24,290 INFO [main.py:798]
{rank 0/128} MD step = 352200 step time: 00:00:00.348206 Performance: 32.663 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:00:35,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 50.81 -33615 5568.8 -39184 -39184 0.00034288 0.00028573 0.00015239 5.1948e+05 2024-05-09 22:01:10,932 INFO [main.py:798]
{rank 0/128} MD step = 352300 step time: 00:00:00.318651 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:01:22,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 50.46 -33659 5530.5 -39190 -39190 0.00026668 0.00015239 0.00040002 5.1967e+05 2024-05-09 22:01:54,707 INFO [main.py:798]
{rank 0/128} MD step = 352400 step time: 00:00:00.328262 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:02:05,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 49.244 -33803 5397.2 -39200 -39200 0.00027621 0.00026668 0.00033335 5.198e+05 2024-05-09 22:02:36,694 INFO [main.py:798]
{rank 0/128} MD step = 352500 step time: 00:00:00.294441 Performance: 32.668 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:03:02,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 50.15 -33769 5496.5 -39265 -39265 0.00019049 0.00022858 0.00036193 5.1992e+05 2024-05-09 22:03:37,110 INFO [main.py:798]
{rank 0/128} MD step = 352600 step time: 00:00:00.290517 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:03:49,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 49.885 -33770 5467.4 -39238 -39238 0.00020001 0.00024763 0.00030478 5.2008e+05 2024-05-09 22:04:22,568 INFO [main.py:798]
{rank 0/128} MD step = 352700 step time: 00:00:00.304617 Performance: 32.668 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 22:04:36,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 49.836 -33864 5462 -39327 -39327 0.00020954 0.00026668 0.00041907 5.2023e+05 2024-05-09 22:05:12,305 INFO [main.py:798]
{rank 0/128} MD step = 352800 step time: 00:00:00.314244 Performance: 32.668 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:05:24,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 50.797 -33769 5567.4 -39336 -39336 0.00019049 0.00020954 0.00028573 5.2042e+05 2024-05-09 22:05:56,115 INFO [main.py:798]
{rank 0/128} MD step = 352900 step time: 00:00:00.305869 Performance: 32.670 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:06:10,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 50.118 -33760 5492.9 -39253 -39253 0.00015239 0.00026192 0.00041907 5.2056e+05 2024-05-09 22:06:43,191 INFO [main.py:798]
{rank 0/128} MD step = 353000 step time: 00:00:00.341467 Performance: 32.671 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:06:58,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 49.764 -33691 5454.2 -39145 -39145 0.0004024 0.00020954 0.00035716 5.2074e+05 2024-05-09 22:07:31,461 INFO [main.py:798]
{rank 0/128} MD step = 353100 step time: 00:00:00.325105 Performance: 32.671 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:07:44,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 49.447 -33803 5419.4 -39222 -39222 0.00027621 0.00019525 0.0004286 5.2088e+05 2024-05-09 22:08:18,185 INFO [main.py:798]
{rank 0/128} MD step = 353200 step time: 00:00:00.302160 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:08:36,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 50.02 -33797 5482.2 -39280 -39280 0.00026668 0.00027621 0.00028573 5.2104e+05 2024-05-09 22:09:08,322 INFO [main.py:798]
{rank 0/128} MD step = 353300 step time: 00:00:00.281334 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:09:21,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 49.237 -33782 5396.4 -39178 -39178 0.0003905 0.00020954 0.00030478 5.2121e+05 2024-05-09 22:09:55,132 INFO [main.py:798]
{rank 0/128} MD step = 353400 step time: 00:00:00.302239 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:10:07,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 50.26 -33765 5508.5 -39273 -39273 0.0003143 0.00010477 0.00034288 5.2139e+05 2024-05-09 22:10:44,572 INFO [main.py:798]
{rank 0/128} MD step = 353500 step time: 00:00:00.349936 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:11:05,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 50.328 -33681 5516 -39197 -39197 0.00022858 0.00028573 0.00043812 5.2156e+05 2024-05-09 22:11:38,154 INFO [main.py:798]
{rank 0/128} MD step = 353600 step time: 00:00:00.302850 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:11:51,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 49.42 -33817 5416.5 -39233 -39233 0.00020954 0.00015239 0.00034288 5.2169e+05 2024-05-09 22:12:31,218 INFO [main.py:798]
{rank 0/128} MD step = 353700 step time: 00:00:00.353007 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:12:56,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 49.853 -33777 5463.9 -39241 -39241 0.00038097 0.00016191 0.00034288 5.2186e+05 2024-05-09 22:13:28,663 INFO [main.py:798]
{rank 0/128} MD step = 353800 step time: 00:00:00.265078 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:13:48,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 49.357 -33880 5409.6 -39290 -39290 0.00032383 0.00024763 0.00029525 5.2199e+05 2024-05-09 22:14:21,906 INFO [main.py:798]
{rank 0/128} MD step = 353900 step time: 00:00:00.287419 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:14:45,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 50.236 -33878 5505.9 -39383 -39383 0.00032383 0.00023811 0.00030478 5.2213e+05 2024-05-09 22:15:17,977 INFO [main.py:798]
{rank 0/128} MD step = 354000 step time: 00:00:00.289006 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:15:32,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 50.252 -33679 5507.7 -39186 -39186 0.00019049 0.00019049 0.00041907 5.2232e+05 2024-05-09 22:16:11,046 INFO [main.py:798]
{rank 0/128} MD step = 354100 step time: 00:00:00.285115 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:16:25,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 49.915 -33716 5470.8 -39187 -39187 0.00015239 0.00029525 0.00027621 5.2247e+05 2024-05-09 22:16:57,893 INFO [main.py:798]
{rank 0/128} MD step = 354200 step time: 00:00:00.373423 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:17:12,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 49.366 -33805 5410.6 -39216 -39216 0.00022858 0.00016191 0.00047622 5.2263e+05 2024-05-09 22:17:45,391 INFO [main.py:798]
{rank 0/128} MD step = 354300 step time: 00:00:00.376691 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:18:02,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 49.884 -33826 5467.3 -39293 -39293 0.00017144 0.00017144 0.00030478 5.2276e+05 2024-05-09 22:18:37,693 INFO [main.py:798]
{rank 0/128} MD step = 354400 step time: 00:00:00.372327 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 22:18:52,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 49.954 -33736 5475.1 -39211 -39211 6.4289e-05 0.00020954 0.00020954 5.2293e+05 2024-05-09 22:19:29,929 INFO [main.py:798]
{rank 0/128} MD step = 354500 step time: 00:00:00.388357 Performance: 32.675 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:19:43,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 50.254 -33730 5507.9 -39238 -39238 0.00015239 0.00022858 0.0003905 5.2308e+05 2024-05-09 22:20:19,218 INFO [main.py:798]
{rank 0/128} MD step = 354600 step time: 00:00:00.352960 Performance: 32.676 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:20:31,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 50.25 -33829 5507.4 -39336 -39336 0.00021906 0.00013334 0.00032383 5.2323e+05 2024-05-09 22:21:05,869 INFO [main.py:798]
{rank 0/128} MD step = 354700 step time: 00:00:00.425794 Performance: 32.677 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:21:19,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 50.604 -33832 5546.2 -39378 -39378 0.00019525 8.5719e-05 0.00022858 5.2337e+05 2024-05-09 22:21:53,455 INFO [main.py:798]
{rank 0/128} MD step = 354800 step time: 00:00:00.376891 Performance: 32.678 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:22:06,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 49.943 -33706 5473.8 -39180 -39180 0.00015239 0.00017144 0.00029525 5.2355e+05 2024-05-09 22:22:38,806 INFO [main.py:798]
{rank 0/128} MD step = 354900 step time: 00:00:00.362688 Performance: 32.679 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:22:50,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 49.378 -33750 5411.8 -39162 -39162 0.0002143 0.00019049 0.00045241 5.2372e+05 2024-05-09 22:23:26,464 INFO [main.py:798]
{rank 0/128} MD step = 355000 step time: 00:00:00.378383 Performance: 32.680 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:23:38,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 49.662 -33849 5443 -39292 -39292 0.00025716 0.00026668 0.00032383 5.2388e+05 2024-05-09 22:24:09,633 INFO [main.py:798]
{rank 0/128} MD step = 355100 step time: 00:00:00.379684 Performance: 32.682 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:24:22,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 49.739 -33824 5451.4 -39276 -39276 0.00034764 0.00024287 0.00043812 5.2403e+05 2024-05-09 22:24:57,909 INFO [main.py:798]
{rank 0/128} MD step = 355200 step time: 00:00:00.395083 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:25:11,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 50.042 -33736 5484.7 -39220 -39220 0.00015239 0.00017144 0.00028573 5.2418e+05 2024-05-09 22:25:43,626 INFO [main.py:798]
{rank 0/128} MD step = 355300 step time: 00:00:00.331851 Performance: 32.684 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:26:03,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 49.681 -33782 5445.1 -39227 -39227 0.00024763 0.00016191 0.00027621 5.2436e+05 2024-05-09 22:26:37,257 INFO [main.py:798]
{rank 0/128} MD step = 355400 step time: 00:00:00.290639 Performance: 32.684 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:27:02,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 49.963 -33759 5476 -39235 -39235 0.00034288 0.00017918 0.00041907 5.2452e+05 2024-05-09 22:27:35,181 INFO [main.py:798]
{rank 0/128} MD step = 355500 step time: 00:00:00.273420 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:27:49,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 50.393 -33740 5523.1 -39263 -39263 0.00034288 0.00022858 0.00041907 5.2465e+05 2024-05-09 22:28:25,950 INFO [main.py:798]
{rank 0/128} MD step = 355600 step time: 00:00:00.271738 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:28:51,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 50.343 -33709 5517.7 -39227 -39227 0.00030478 0.00025716 0.00050003 5.2484e+05 2024-05-09 22:29:22,826 INFO [main.py:798]
{rank 0/128} MD step = 355700 step time: 00:00:00.272156 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:29:36,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 51.261 -33606 5618.3 -39225 -39225 0.00019049 0.00013334 0.00040002 5.2498e+05 2024-05-09 22:30:14,216 INFO [main.py:798]
{rank 0/128} MD step = 355800 step time: 00:00:00.329590 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:30:27,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 49.49 -33838 5424.2 -39262 -39262 0.00015239 0.00026668 0.00029049 5.2511e+05 2024-05-09 22:31:00,875 INFO [main.py:798]
{rank 0/128} MD step = 355900 step time: 00:00:00.301202 Performance: 32.684 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:31:15,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 49.369 -33965 5410.9 -39376 -39376 0.00020001 0.00020954 0.0003143 5.2523e+05 2024-05-09 22:31:49,734 INFO [main.py:798]
{rank 0/128} MD step = 356000 step time: 00:00:00.315696 Performance: 32.685 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 22:32:03,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 49.586 -33832 5434.7 -39267 -39267 0.00032383 0.0002143 0.00034288 5.254e+05 2024-05-09 22:32:38,497 INFO [main.py:798]
{rank 0/128} MD step = 356100 step time: 00:00:00.316376 Performance: 32.685 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:32:52,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 50.298 -33671 5512.7 -39184 -39184 0.00027621 0.00018572 0.00033335 5.2556e+05 2024-05-09 22:33:25,425 INFO [main.py:798]
{rank 0/128} MD step = 356200 step time: 00:00:00.374987 Performance: 32.686 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:33:37,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 50.287 -33749 5511.6 -39261 -39261 0.00020954 9.5243e-05 0.00040002 5.2571e+05 2024-05-09 22:34:10,284 INFO [main.py:798]
{rank 0/128} MD step = 356300 step time: 00:00:00.321537 Performance: 32.688 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:34:33,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 49.69 -33768 5446.1 -39214 -39214 0.00019049 0.00011429 0.00022858 5.2587e+05 2024-05-09 22:35:04,538 INFO [main.py:798]
{rank 0/128} MD step = 356400 step time: 00:00:00.297873 Performance: 32.687 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:35:19,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 49.612 -33703 5437.6 -39141 -39141 0.00032383 1.9049e-05 0.00038097 5.2604e+05 2024-05-09 22:35:54,506 INFO [main.py:798]
{rank 0/128} MD step = 356500 step time: 00:00:00.294295 Performance: 32.688 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:36:09,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 49.811 -33808 5459.3 -39268 -39268 0.00028573 0.00022144 0.00026668 5.2621e+05 2024-05-09 22:36:44,084 INFO [main.py:798]
{rank 0/128} MD step = 356600 step time: 00:00:00.345760 Performance: 32.689 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:37:10,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 49.834 -33878 5461.8 -39340 -39340 0.00022858 9.5243e-05 0.00025716 5.2634e+05 2024-05-09 22:37:43,363 INFO [main.py:798]
{rank 0/128} MD step = 356700 step time: 00:00:00.327811 Performance: 32.687 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:38:01,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 49.771 -33777 5455 -39232 -39232 0.00026668 0.00022858 0.00037621 5.2651e+05 2024-05-09 22:38:32,990 INFO [main.py:798]
{rank 0/128} MD step = 356800 step time: 00:00:00.318736 Performance: 32.688 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:38:50,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 50.068 -33765 5487.5 -39253 -39253 0.00026668 8.0957e-05 0.00037145 5.2667e+05 2024-05-09 22:39:25,549 INFO [main.py:798]
{rank 0/128} MD step = 356900 step time: 00:00:00.315621 Performance: 32.688 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:39:40,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 50.049 -33948 5485.5 -39434 -39434 0.00020954 0.00018572 0.00049527 5.2679e+05 2024-05-09 22:40:13,335 INFO [main.py:798]
{rank 0/128} MD step = 357000 step time: 00:00:00.400480 Performance: 32.689 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:40:27,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 51.131 -33591 5604 -39195 -39195 0.00020477 0.00023335 0.00019049 5.2698e+05 2024-05-09 22:41:00,916 INFO [main.py:798]
{rank 0/128} MD step = 357100 step time: 00:00:00.346634 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:41:15,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 49.997 -33734 5479.7 -39214 -39214 0.00024763 6.667e-05 0.00037145 5.2711e+05 2024-05-09 22:41:49,216 INFO [main.py:798]
{rank 0/128} MD step = 357200 step time: 00:00:00.357692 Performance: 32.691 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:42:11,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 50.395 -33772 5523.3 -39295 -39295 0.00038097 5.7146e-05 0.00026668 5.2727e+05 2024-05-09 22:42:45,697 INFO [main.py:798]
{rank 0/128} MD step = 357300 step time: 00:00:00.330380 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:42:59,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 49.771 -33703 5455 -39158 -39158 0.00024763 0.00022858 0.00026668 5.2745e+05 2024-05-09 22:43:32,976 INFO [main.py:798]
{rank 0/128} MD step = 357400 step time: 00:00:00.340208 Performance: 32.691 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:43:46,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 50.037 -33737 5484.2 -39221 -39221 0.00027621 0.00022858 0.00040002 5.276e+05 2024-05-09 22:44:18,789 INFO [main.py:798]
{rank 0/128} MD step = 357500 step time: 00:00:00.339848 Performance: 32.692 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:44:34,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 49.561 -33906 5431.9 -39338 -39338 0.00034288 -0.00011429 0.00039288 5.2773e+05 2024-05-09 22:45:05,278 INFO [main.py:798]
{rank 0/128} MD step = 357600 step time: 00:00:00.351741 Performance: 32.693 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:45:17,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 49.993 -33665 5479.3 -39144 -39144 0.00020954 0.00025716 0.00026668 5.2794e+05 2024-05-09 22:45:50,700 INFO [main.py:798]
{rank 0/128} MD step = 357700 step time: 00:00:00.373986 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:46:03,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 50.056 -33663 5486.2 -39149 -39149 0.00015239 0.00022858 0.00049527 5.2808e+05 2024-05-09 22:46:31,392 INFO [main.py:798]
{rank 0/128} MD step = 357800 step time: 00:00:00.312758 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:46:47,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 49.731 -33709 5450.6 -39160 -39160 5.7146e-05 0.00019049 0.00025716 5.2824e+05 2024-05-09 22:47:20,585 INFO [main.py:798]
{rank 0/128} MD step = 357900 step time: 00:00:00.328878 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:47:33,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 49.898 -33658 5468.9 -39127 -39127 0.00026668 7.6195e-05 0.00042383 5.2841e+05 2024-05-09 22:48:05,414 INFO [main.py:798]
{rank 0/128} MD step = 358000 step time: 00:00:00.346695 Performance: 32.699 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:48:19,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 50.004 -33700 5480.5 -39180 -39180 0.00011429 0.00017144 0.0003143 5.2854e+05 2024-05-09 22:48:52,806 INFO [main.py:798]
{rank 0/128} MD step = 358100 step time: 00:00:00.334885 Performance: 32.700 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:49:08,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 50.108 -33680 5491.9 -39172 -39172 0.00019049 0.00024763 0.00025716 5.2869e+05 2024-05-09 22:49:38,880 INFO [main.py:798]
{rank 0/128} MD step = 358200 step time: 00:00:00.265050 Performance: 32.701 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:50:03,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 50.409 -33714 5524.8 -39239 -39239 0.00024763 7.6195e-05 0.00040002 5.2885e+05 2024-05-09 22:50:35,738 INFO [main.py:798]
{rank 0/128} MD step = 358300 step time: 00:00:00.298403 Performance: 32.700 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:50:50,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 49.283 -33861 5401.5 -39262 -39262 0.00023811 0.00012382 0.00047622 5.2899e+05 2024-05-09 22:51:24,345 INFO [main.py:798]
{rank 0/128} MD step = 358400 step time: 00:00:00.345150 Performance: 32.701 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:51:39,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 49.062 -33930 5377.2 -39307 -39307 0.00021906 0.00026668 0.00033335 5.291e+05 2024-05-09 22:52:10,799 INFO [main.py:798]
{rank 0/128} MD step = 358500 step time: 00:00:00.315731 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:52:28,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 49.644 -33904 5441.1 -39345 -39345 0.00023811 0.00015239 0.00053336 5.2927e+05 2024-05-09 22:53:01,478 INFO [main.py:798]
{rank 0/128} MD step = 358600 step time: 00:00:00.318692 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 22:53:17,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 50.465 -33713 5531 -39244 -39244 0.00028573 0.00022858 0.00020954 5.2942e+05 2024-05-09 22:53:52,186 INFO [main.py:798]
{rank 0/128} MD step = 358700 step time: 00:00:00.351403 Performance: 32.703 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:54:05,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 50.467 -33674 5531.3 -39205 -39205 0.0003143 0.00020954 0.00051431 5.2962e+05 2024-05-09 22:54:36,638 INFO [main.py:798]
{rank 0/128} MD step = 358800 step time: 00:00:00.324028 Performance: 32.704 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:54:51,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 49.411 -33770 5415.6 -39186 -39186 0.00028573 0.00020954 0.00019049 5.2977e+05 2024-05-09 22:55:25,754 INFO [main.py:798]
{rank 0/128} MD step = 358900 step time: 00:00:00.365388 Performance: 32.705 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:55:39,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 50.552 -33708 5540.5 -39248 -39248 0.00028573 0.00011429 0.00029525 5.299e+05 2024-05-09 22:56:11,899 INFO [main.py:798]
{rank 0/128} MD step = 359000 step time: 00:00:00.300002 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:56:28,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 50.937 -33717 5582.8 -39300 -39300 0.00020001 7.6195e-05 0.00036193 5.3005e+05 2024-05-09 22:57:04,542 INFO [main.py:798]
{rank 0/128} MD step = 359100 step time: 00:00:00.351785 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:57:15,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 50.15 -33663 5496.5 -39159 -39159 0.00022382 0.00015239 0.00045717 5.3024e+05 2024-05-09 22:57:57,422 INFO [main.py:798]
{rank 0/128} MD step = 359200 step time: 00:00:00.326686 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:58:11,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 49.794 -33844 5457.5 -39301 -39301 0.00027621 3.8097e-05 0.00038097 5.3037e+05 2024-05-09 22:58:44,997 INFO [main.py:798]
{rank 0/128} MD step = 359300 step time: 00:00:00.386516 Performance: 32.707 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:58:58,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 49.916 -33834 5470.9 -39305 -39305 0.00015239 0.00041907 0.00015239 5.3051e+05 2024-05-09 22:59:31,779 INFO [main.py:798]
{rank 0/128} MD step = 359400 step time: 00:00:00.309135 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 22:59:47,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 50.053 -33756 5485.9 -39242 -39242 0.0003143 0.00017144 0.00036193 5.3069e+05 2024-05-09 23:00:22,239 INFO [main.py:798]
{rank 0/128} MD step = 359500 step time: 00:00:00.397181 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:00:37,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 50.384 -33613 5522.1 -39135 -39135 0.00015239 0.0001762 0.00038097 5.3086e+05 2024-05-09 23:01:10,073 INFO [main.py:798]
{rank 0/128} MD step = 359600 step time: 00:00:00.297137 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:01:24,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 49.915 -33834 5470.8 -39305 -39305 0.00018096 0.00028573 0.0003905 5.3101e+05 2024-05-09 23:01:55,636 INFO [main.py:798]
{rank 0/128} MD step = 359700 step time: 00:00:00.319888 Performance: 32.710 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:02:12,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 49.782 -33837 5456.2 -39293 -39293 0.00030478 7.6195e-05 0.00019049 5.3114e+05 2024-05-09 23:02:47,771 INFO [main.py:798]
{rank 0/128} MD step = 359800 step time: 00:00:00.344287 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:03:02,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 50.408 -33795 5524.8 -39320 -39320 0.00038097 0.00021906 0.00040002 5.313e+05 2024-05-09 23:03:33,904 INFO [main.py:798]
{rank 0/128} MD step = 359900 step time: 00:00:00.314826 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:03:44,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 50.904 -33644 5579.2 -39224 -39224 0.00026668 0.00015239 0.00030478 5.3148e+05 2024-05-09 23:04:20,186 INFO [main.py:798]
{rank 0/128} MD step = 360000 step time: 00:00:00.309892 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:04:34,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 50.024 -33703 5482.7 -39186 -39186 0.00018096 0.00020001 0.0004286 5.3165e+05 2024-05-09 23:05:11,081 INFO [main.py:798]
{rank 0/128} MD step = 360100 step time: 00:00:00.303210 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:05:36,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 49.85 -33725 5463.6 -39188 -39188 0.00015715 0.00015239 0.00042383 5.318e+05 2024-05-09 23:06:11,324 INFO [main.py:798]
{rank 0/128} MD step = 360200 step time: 00:00:00.321354 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:06:26,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 49.717 -33803 5449.1 -39252 -39252 0.0004286 7.6195e-05 0.00028573 5.3195e+05 2024-05-09 23:07:03,249 INFO [main.py:798]
{rank 0/128} MD step = 360300 step time: 00:00:00.292794 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:07:27,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 49.737 -33774 5451.2 -39225 -39225 0.00020954 0.00016191 0.00044764 5.321e+05 2024-05-09 23:08:04,440 INFO [main.py:798]
{rank 0/128} MD step = 360400 step time: 00:00:00.305906 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:08:26,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 49.943 -33887 5473.8 -39360 -39360 9.0481e-05 3.0954e-05 0.00036193 5.3224e+05 2024-05-09 23:09:08,204 INFO [main.py:798]
{rank 0/128} MD step = 360500 step time: 00:00:00.410045 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:09:40,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 50.033 -33795 5483.6 -39279 -39279 0.00028573 0 0.0004905 5.324e+05 2024-05-09 23:10:14,055 INFO [main.py:798]
{rank 0/128} MD step = 360600 step time: 00:00:00.288600 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:10:29,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 50.116 -33804 5492.8 -39296 -39296 0.0003143 0.00018572 0.00026668 5.3255e+05 2024-05-09 23:11:05,397 INFO [main.py:798]
{rank 0/128} MD step = 360700 step time: 00:00:00.322489 Performance: 32.707 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:11:19,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 50.557 -33795 5541.2 -39336 -39336 0.00020954 0.00017144 0.00013334 5.327e+05 2024-05-09 23:11:51,788 INFO [main.py:798]
{rank 0/128} MD step = 360800 step time: 00:00:00.323821 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:12:03,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 49.745 -33894 5452.1 -39346 -39346 0.00030478 -3.8097e-05 0.00040002 5.3285e+05 2024-05-09 23:12:36,111 INFO [main.py:798]
{rank 0/128} MD step = 360900 step time: 00:00:00.301072 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:12:47,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 50.308 -33747 5513.8 -39261 -39261 0.00019049 0.00024763 0.00028573 5.33e+05 2024-05-09 23:13:20,784 INFO [main.py:798]
{rank 0/128} MD step = 361000 step time: 00:00:00.275401 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:13:42,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 49.766 -33806 5454.4 -39260 -39260 0.00028573 0.00021906 0.00018096 5.3317e+05 2024-05-09 23:14:14,379 INFO [main.py:798]
{rank 0/128} MD step = 361100 step time: 00:00:00.264201 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:14:29,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 50.005 -33767 5480.6 -39248 -39248 0.00030478 0.00027144 0.00049527 5.3332e+05 2024-05-09 23:15:04,444 INFO [main.py:798]
{rank 0/128} MD step = 361200 step time: 00:00:00.282916 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:15:19,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 50.248 -33839 5507.3 -39346 -39346 0.00024763 9.5243e-05 0.00038097 5.3347e+05 2024-05-09 23:15:52,728 INFO [main.py:798]
{rank 0/128} MD step = 361300 step time: 00:00:00.264390 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:16:09,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 50.019 -33732 5482.2 -39214 -39214 0.00028573 0.00010477 0.00034288 5.3364e+05 2024-05-09 23:16:47,036 INFO [main.py:798]
{rank 0/128} MD step = 361400 step time: 00:00:00.267073 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:17:01,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 50.92 -33729 5580.9 -39310 -39310 0.00034288 7.6195e-05 0.00045717 5.3376e+05 2024-05-09 23:17:36,510 INFO [main.py:798]
{rank 0/128} MD step = 361500 step time: 00:00:00.260318 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:17:51,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 49.907 -33745 5469.9 -39215 -39215 0.0003143 9.5243e-05 0.00020477 5.3391e+05 2024-05-09 23:18:24,496 INFO [main.py:798]
{rank 0/128} MD step = 361600 step time: 00:00:00.257689 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:18:37,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 49.565 -33845 5432.4 -39278 -39278 0.00026668 0.00011429 0.00036193 5.3409e+05 2024-05-09 23:19:13,096 INFO [main.py:798]
{rank 0/128} MD step = 361700 step time: 00:00:00.256294 Performance: 32.714 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:19:25,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 50.373 -33716 5521 -39237 -39237 0.00017144 0.00013096 0.00047622 5.3422e+05 2024-05-09 23:20:00,920 INFO [main.py:798]
{rank 0/128} MD step = 361800 step time: 00:00:00.260433 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:20:17,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 50.464 -33647 5530.9 -39178 -39178 0.00029525 0.0002143 0.00047622 5.3435e+05 2024-05-09 23:20:53,548 INFO [main.py:798]
{rank 0/128} MD step = 361900 step time: 00:00:00.276799 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:21:18,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 49.881 -33850 5467 -39317 -39317 0.00034288 0.00012382 0.00040955 5.3451e+05 2024-05-09 23:21:51,790 INFO [main.py:798]
{rank 0/128} MD step = 362000 step time: 00:00:00.360129 Performance: 32.714 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:22:05,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 50.194 -33716 5501.3 -39218 -39218 0.00014287 0.00011429 0.00036193 5.3468e+05 2024-05-09 23:22:37,757 INFO [main.py:798]
{rank 0/128} MD step = 362100 step time: 00:00:00.280577 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:23:04,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 49.637 -33806 5440.3 -39247 -39247 0.00028573 0.00011429 0.00026668 5.3481e+05 2024-05-09 23:23:40,457 INFO [main.py:798]
{rank 0/128} MD step = 362200 step time: 00:00:00.384385 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:24:00,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 49.975 -33908 5477.3 -39385 -39385 0.00013334 0.00020477 0.00059051 5.3494e+05 2024-05-09 23:24:33,121 INFO [main.py:798]
{rank 0/128} MD step = 362300 step time: 00:00:00.416945 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:24:45,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 49.387 -33853 5412.9 -39266 -39266 0.00033335 0.00022858 0.00040002 5.3516e+05 2024-05-09 23:25:21,825 INFO [main.py:798]
{rank 0/128} MD step = 362400 step time: 00:00:00.332978 Performance: 32.714 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:25:37,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 50.338 -33683 5517.1 -39200 -39200 0.00030478 0.0003143 0.00038097 5.353e+05 2024-05-09 23:26:09,417 INFO [main.py:798]
{rank 0/128} MD step = 362500 step time: 00:00:00.347456 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:26:24,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 49.686 -33773 5445.7 -39219 -39219 0.00038574 0.00022858 0.00043812 5.3546e+05 2024-05-09 23:26:59,811 INFO [main.py:798]
{rank 0/128} MD step = 362600 step time: 00:00:00.374075 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:27:14,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 49.709 -33792 5448.2 -39240 -39240 0.00022858 9.5243e-05 0.00038097 5.356e+05 2024-05-09 23:27:46,161 INFO [main.py:798]
{rank 0/128} MD step = 362700 step time: 00:00:00.363806 Performance: 32.716 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:28:02,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 49.835 -33703 5461.9 -39165 -39165 0.00027621 0.00027621 0.00034288 5.3577e+05 2024-05-09 23:28:31,415 INFO [main.py:798]
{rank 0/128} MD step = 362800 step time: 00:00:00.370610 Performance: 32.718 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:28:46,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 50.462 -33753 5530.7 -39283 -39283 0.00020954 0.00020001 0.00022858 5.3588e+05 2024-05-09 23:29:16,079 INFO [main.py:798]
{rank 0/128} MD step = 362900 step time: 00:00:00.299812 Performance: 32.719 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:29:35,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 49.631 -33814 5439.7 -39254 -39254 0.00030478 0.00025001 0.00038097 5.3604e+05 2024-05-09 23:30:05,477 INFO [main.py:798]
{rank 0/128} MD step = 363000 step time: 00:00:00.254092 Performance: 32.720 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 23:30:22,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 50.339 -33649 5517.2 -39166 -39166 0.00015239 0.00032383 0.00020954 5.362e+05 2024-05-09 23:30:56,810 INFO [main.py:798]
{rank 0/128} MD step = 363100 step time: 00:00:00.274512 Performance: 32.720 ns/day 0.734 hours/ns 1.894 steps/s 2024-05-09 23:31:10,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 51.205 -33599 5612.1 -39211 -39211 0.00026668 0.00015239 0.00028573 5.3636e+05 2024-05-09 23:31:45,923 INFO [main.py:798]
{rank 0/128} MD step = 363200 step time: 00:00:00.304430 Performance: 32.720 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:31:59,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 50.085 -33832 5489.4 -39322 -39322 0.00024763 -1.9049e-05 0.00039526 5.365e+05 2024-05-09 23:32:34,712 INFO [main.py:798]
{rank 0/128} MD step = 363300 step time: 00:00:00.305940 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:32:49,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 49.926 -33605 5471.9 -39077 -39077 0.00022858 -0.00020001 0.00024763 5.3668e+05 2024-05-09 23:33:25,933 INFO [main.py:798]
{rank 0/128} MD step = 363400 step time: 00:00:00.389063 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:33:40,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 49.963 -33654 5476 -39130 -39130 0.00032383 9.5243e-06 0.00038097 5.3682e+05 2024-05-09 23:34:11,792 INFO [main.py:798]
{rank 0/128} MD step = 363500 step time: 00:00:00.281506 Performance: 32.723 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:34:26,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 50.292 -33668 5512.1 -39180 -39180 0.00024763 5.7146e-05 0.00028573 5.3697e+05 2024-05-09 23:34:59,378 INFO [main.py:798]
{rank 0/128} MD step = 363600 step time: 00:00:00.276564 Performance: 32.723 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:35:12,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 50.212 -33650 5503.3 -39154 -39154 0.00029525 0 0.00028573 5.3714e+05 2024-05-09 23:35:49,385 INFO [main.py:798]
{rank 0/128} MD step = 363700 step time: 00:00:00.356470 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:36:01,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 50.036 -33649 5484 -39133 -39133 0.00020477 4.7622e-06 0.00024763 5.3728e+05 2024-05-09 23:36:34,029 INFO [main.py:798]
{rank 0/128} MD step = 363800 step time: 00:00:00.355056 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:36:52,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 49.645 -33705 5441.1 -39146 -39146 0.00028573 9.5243e-05 0.00043812 5.3747e+05 2024-05-09 23:37:26,596 INFO [main.py:798]
{rank 0/128} MD step = 363900 step time: 00:00:00.373349 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:37:53,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 49.957 -33622 5475.3 -39097 -39097 0.00024763 0.00012382 0.00030478 5.3761e+05 2024-05-09 23:38:26,056 INFO [main.py:798]
{rank 0/128} MD step = 364000 step time: 00:00:00.307860 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:38:39,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 49.518 -33754 5427.2 -39181 -39181 0.00013334 0.00013334 0.00028573 5.3776e+05 2024-05-09 23:39:17,248 INFO [main.py:798]
{rank 0/128} MD step = 364100 step time: 00:00:00.324731 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:39:28,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 49.532 -33764 5428.7 -39193 -39193 0.00026668 0.00020954 0.00028573 5.379e+05 2024-05-09 23:40:05,280 INFO [main.py:798]
{rank 0/128} MD step = 364200 step time: 00:00:00.314714 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:40:18,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 49.981 -33758 5478 -39236 -39236 0.00024763 0.00022858 0.00034288 5.3803e+05 2024-05-09 23:40:56,534 INFO [main.py:798]
{rank 0/128} MD step = 364300 step time: 00:00:00.324771 Performance: 32.726 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:41:15,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 50.65 -33620 5551.3 -39171 -39171 0.00024763 0.00019049 0.00047622 5.3818e+05 2024-05-09 23:41:49,333 INFO [main.py:798]
{rank 0/128} MD step = 364400 step time: 00:00:00.378632 Performance: 32.726 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:41:58,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 49.824 -33824 5460.8 -39285 -39285 0.00015239 -3.8097e-05 0.00036193 5.3832e+05 2024-05-09 23:42:38,787 INFO [main.py:798]
{rank 0/128} MD step = 364500 step time: 00:00:00.369338 Performance: 32.726 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:42:52,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 50.095 -33814 5490.5 -39304 -39304 0.00026668 0.00011429 0.00029525 5.3848e+05 2024-05-09 23:43:23,300 INFO [main.py:798]
{rank 0/128} MD step = 364600 step time: 00:00:00.352317 Performance: 32.728 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:43:35,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 50.173 -33771 5499 -39270 -39270 0.00022858 -2.3811e-05 0.0003524 5.3864e+05 2024-05-09 23:44:05,300 INFO [main.py:798]
{rank 0/128} MD step = 364700 step time: 00:00:00.341430 Performance: 32.729 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:44:18,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 50.28 -33684 5510.8 -39195 -39195 0.00024763 -5.7146e-05 0.00029049 5.3882e+05 2024-05-09 23:44:52,139 INFO [main.py:798]
{rank 0/128} MD step = 364800 step time: 00:00:00.322066 Performance: 32.730 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:45:03,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 49.667 -33676 5443.6 -39120 -39120 0.00017144 0.00020001 0.00017144 5.39e+05 2024-05-09 23:45:34,874 INFO [main.py:798]
{rank 0/128} MD step = 364900 step time: 00:00:00.334965 Performance: 32.732 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:45:49,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 49.665 -33708 5443.4 -39152 -39152 0.00035478 -9.5243e-05 0.00041907 5.3913e+05 2024-05-09 23:46:21,388 INFO [main.py:798]
{rank 0/128} MD step = 365000 step time: 00:00:00.332936 Performance: 32.733 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:46:35,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 49.667 -33772 5443.6 -39216 -39216 0.00019049 0.00022858 0.00036193 5.3927e+05 2024-05-09 23:47:06,963 INFO [main.py:798]
{rank 0/128} MD step = 365100 step time: 00:00:00.294119 Performance: 32.734 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:47:21,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 49.601 -33840 5436.3 -39277 -39277 0.00013334 0.00012382 0.00036193 5.394e+05 2024-05-09 23:47:52,667 INFO [main.py:798]
{rank 0/128} MD step = 365200 step time: 00:00:00.272598 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:48:05,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 49.994 -33732 5479.4 -39212 -39212 0.00015239 7.6195e-05 0.00036193 5.3956e+05 2024-05-09 23:48:43,917 INFO [main.py:798]
{rank 0/128} MD step = 365300 step time: 00:00:00.310677 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:48:59,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 49.499 -33810 5425.1 -39235 -39235 0.00029049 0.00011429 0.00038097 5.3971e+05 2024-05-09 23:49:36,303 INFO [main.py:798]
{rank 0/128} MD step = 365400 step time: 00:00:00.272778 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:49:52,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 50.508 -33568 5535.7 -39104 -39104 0.00023811 -7.6195e-05 0.00025716 5.3987e+05 2024-05-09 23:50:25,604 INFO [main.py:798]
{rank 0/128} MD step = 365500 step time: 00:00:00.271532 Performance: 32.737 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:50:43,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 49.202 -33871 5392.6 -39264 -39264 0.00023811 -3.8097e-05 0.00046669 5.4002e+05 2024-05-09 23:51:12,064 INFO [main.py:798]
{rank 0/128} MD step = 365600 step time: 00:00:00.271532 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:51:41,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 50.502 -33679 5535.1 -39214 -39214 0.00022858 0.00021906 0.00029525 5.4015e+05 2024-05-09 23:52:14,174 INFO [main.py:798]
{rank 0/128} MD step = 365700 step time: 00:00:00.313226 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:52:28,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 50.013 -33800 5481.5 -39282 -39282 0.00019049 0.0002143 0.00036193 5.4034e+05 2024-05-09 23:53:00,846 INFO [main.py:798]
{rank 0/128} MD step = 365800 step time: 00:00:00.363589 Performance: 32.737 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:53:30,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 50.623 -33665 5548.4 -39214 -39214 0.00025716 5.7146e-05 0.00030478 5.4049e+05 2024-05-09 23:54:04,348 INFO [main.py:798]
{rank 0/128} MD step = 365900 step time: 00:00:00.382796 Performance: 32.735 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:54:19,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 50.384 -33727 5522.1 -39249 -39249 0.00022858 0.00015239 0.00032383 5.4062e+05 2024-05-09 23:54:52,169 INFO [main.py:798]
{rank 0/128} MD step = 366000 step time: 00:00:00.342781 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 23:55:04,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 49.762 -33841 5454 -39295 -39295 0.00024763 0.00015239 0.00030478 5.4077e+05 2024-05-09 23:55:35,951 INFO [main.py:798]
{rank 0/128} MD step = 366100 step time: 00:00:00.349343 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:55:48,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 49.82 -33804 5460.3 -39264 -39264 0.00019049 8.5719e-05 0.00028573 5.4092e+05 2024-05-09 23:56:22,795 INFO [main.py:798]
{rank 0/128} MD step = 366200 step time: 00:00:00.337369 Performance: 32.739 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:56:35,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 49.798 -33808 5458 -39266 -39266 0.00026668 0.00016191 0.00034288 5.4113e+05 2024-05-09 23:57:09,292 INFO [main.py:798]
{rank 0/128} MD step = 366300 step time: 00:00:00.354800 Performance: 32.740 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:57:23,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 50.46 -33606 5530.5 -39137 -39137 0.00022858 -1.9049e-05 0.00049527 5.4126e+05 2024-05-09 23:57:57,001 INFO [main.py:798]
{rank 0/128} MD step = 366400 step time: 00:00:00.325632 Performance: 32.741 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:58:10,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 50.109 -33759 5492 -39251 -39251 0.00027144 0.00024763 0.00043574 5.4142e+05 2024-05-09 23:58:41,803 INFO [main.py:798]
{rank 0/128} MD step = 366500 step time: 00:00:00.311141 Performance: 32.742 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:58:58,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 49.195 -33796 5391.8 -39188 -39188 0.0003524 0.00026668 0.00028573 5.4157e+05 2024-05-09 23:59:28,522 INFO [main.py:798]
{rank 0/128} MD step = 366600 step time: 00:00:00.300919 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 23:59:42,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 49.785 -33790 5456.5 -39247 -39247 0.00027621 -3.8097e-05 0.00041907 5.4171e+05 2024-05-10 00:00:22,074 INFO [main.py:798]
{rank 0/128} MD step = 366700 step time: 00:00:00.348555 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:00:37,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 50.249 -33659 5507.3 -39166 -39166 0.00023811 7.6195e-05 0.00034288 5.4187e+05 2024-05-10 00:01:09,438 INFO [main.py:798]
{rank 0/128} MD step = 366800 step time: 00:00:00.306708 Performance: 32.744 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:01:23,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 49.919 -33774 5471.2 -39246 -39246 0.00030478 0.00019525 0.00032383 5.4205e+05 2024-05-10 00:01:56,081 INFO [main.py:798]
{rank 0/128} MD step = 366900 step time: 00:00:00.320136 Performance: 32.745 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:02:10,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 49.722 -33711 5449.5 -39161 -39161 0.0002143 -4.286e-05 0.0004286 5.4221e+05 2024-05-10 00:02:43,325 INFO [main.py:798]
{rank 0/128} MD step = 367000 step time: 00:00:00.338812 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:02:57,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 49.609 -33721 5437.2 -39158 -39158 0.00030954 0.00020001 0.00041907 5.4235e+05 2024-05-10 00:03:33,541 INFO [main.py:798]
{rank 0/128} MD step = 367100 step time: 00:00:00.374454 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:03:48,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 50.164 -33637 5498.1 -39135 -39135 0.00022858 2.8573e-05 0.00053336 5.4248e+05 2024-05-10 00:04:21,613 INFO [main.py:798]
{rank 0/128} MD step = 367200 step time: 00:00:00.281882 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:04:42,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 49.704 -33650 5447.6 -39097 -39097 0.00030478 0.00018096 0.00028573 5.4267e+05 2024-05-10 00:05:16,475 INFO [main.py:798]
{rank 0/128} MD step = 367300 step time: 00:00:00.342186 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:05:28,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 49.348 -33817 5408.6 -39226 -39226 0.00015239 0.00017144 0.00036193 5.4281e+05 2024-05-10 00:06:00,027 INFO [main.py:798]
{rank 0/128} MD step = 367400 step time: 00:00:00.320097 Performance: 32.748 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:06:21,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 49.928 -33690 5472.2 -39163 -39163 0.00026668 2.8573e-05 0.00020954 5.4296e+05 2024-05-10 00:06:53,199 INFO [main.py:798]
{rank 0/128} MD step = 367500 step time: 00:00:00.323940 Performance: 32.748 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:07:08,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 50.058 -33729 5486.5 -39215 -39215 0.00026668 0.00020954 0.00019049 5.4311e+05 2024-05-10 00:07:40,699 INFO [main.py:798]
{rank 0/128} MD step = 367600 step time: 00:00:00.365445 Performance: 32.749 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:07:53,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 49.411 -33905 5415.5 -39320 -39320 0.00023811 -0.00014287 0.00020001 5.4324e+05 2024-05-10 00:08:26,825 INFO [main.py:798]
{rank 0/128} MD step = 367700 step time: 00:00:00.290870 Performance: 32.750 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:08:41,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 49.27 -33829 5400.1 -39229 -39229 0.00037145 -0.00011429 0.00032383 5.4343e+05 2024-05-10 00:09:14,534 INFO [main.py:798]
{rank 0/128} MD step = 367800 step time: 00:00:00.309622 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:09:26,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 49.449 -33842 5419.7 -39262 -39262 0.00015239 0.00011429 0.00036193 5.4355e+05 2024-05-10 00:09:58,886 INFO [main.py:798]
{rank 0/128} MD step = 367900 step time: 00:00:00.375444 Performance: 32.752 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:10:28,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 50.094 -33648 5490.3 -39138 -39138 0.00019049 -9.5243e-05 0.00043812 5.4372e+05 2024-05-10 00:11:05,596 INFO [main.py:798]
{rank 0/128} MD step = 368000 step time: 00:00:00.299534 Performance: 32.750 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:11:19,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 50.626 -33711 5548.7 -39260 -39260 0.00016191 0.00025716 0.00040002 5.4384e+05 2024-05-10 00:11:52,268 INFO [main.py:798]
{rank 0/128} MD step = 368100 step time: 00:00:00.297286 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:12:12,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 50.543 -33740 5539.6 -39280 -39280 0.00024525 -9.5243e-05 0.00022382 5.4399e+05 2024-05-10 00:12:47,628 INFO [main.py:798]
{rank 0/128} MD step = 368200 step time: 00:00:00.361038 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:13:01,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 50.575 -33699 5543.1 -39242 -39242 0.00022858 0.00030478 0.00041907 5.4416e+05 2024-05-10 00:13:35,631 INFO [main.py:798]
{rank 0/128} MD step = 368300 step time: 00:00:00.318495 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:13:50,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 50.187 -33686 5500.6 -39186 -39186 0.00026668 8.0957e-05 0.00022858 5.4429e+05 2024-05-10 00:14:23,501 INFO [main.py:798]
{rank 0/128} MD step = 368400 step time: 00:00:00.343031 Performance: 32.752 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:14:35,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 50.166 -33705 5498.2 -39203 -39203 0.00021906 -6.1908e-05 0.0003143 5.4445e+05 2024-05-10 00:15:13,871 INFO [main.py:798]
{rank 0/128} MD step = 368500 step time: 00:00:00.388710 Performance: 32.753 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:15:26,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 49.524 -33851 5427.9 -39279 -39279 0.00020954 0.00028573 0.00037145 5.4457e+05 2024-05-10 00:15:58,924 INFO [main.py:798]
{rank 0/128} MD step = 368600 step time: 00:00:00.337926 Performance: 32.754 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:16:13,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 50.464 -33672 5530.9 -39203 -39203 0.00040002 3.8097e-05 0.00030478 5.4477e+05 2024-05-10 00:16:53,111 INFO [main.py:798]
{rank 0/128} MD step = 368700 step time: 00:00:00.367855 Performance: 32.754 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-10 00:17:09,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 49.671 -33779 5444 -39223 -39223 0.00020954 0.00027144 0.00041907 5.449e+05 2024-05-10 00:17:41,564 INFO [main.py:798]
{rank 0/128} MD step = 368800 step time: 00:00:00.347475 Performance: 32.754 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:17:55,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 49.639 -33855 5440.5 -39296 -39296 0.00017144 0.00016191 0.00029525 5.4506e+05 2024-05-10 00:18:28,082 INFO [main.py:798]
{rank 0/128} MD step = 368900 step time: 00:00:00.397400 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:18:44,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 48.559 -33902 5322.1 -39224 -39224 0.00021906 0.00024763 0.00045717 5.4522e+05 2024-05-10 00:19:15,112 INFO [main.py:798]
{rank 0/128} MD step = 369000 step time: 00:00:00.371491 Performance: 32.756 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:19:28,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 50.448 -33568 5529.1 -39097 -39097 0.00023811 6.667e-05 0.00032859 5.4541e+05 2024-05-10 00:19:58,873 INFO [main.py:798]
{rank 0/128} MD step = 369100 step time: 00:00:00.368277 Performance: 32.758 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:20:24,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 49.681 -33732 5445.2 -39177 -39177 0.00013334 0.00015239 0.00029525 5.4553e+05 2024-05-10 00:20:55,357 INFO [main.py:798]
{rank 0/128} MD step = 369200 step time: 00:00:00.385836 Performance: 32.757 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:21:12,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 50.546 -33784 5539.9 -39324 -39324 0.00024287 -7.6195e-05 0.00041907 5.4569e+05 2024-05-10 00:21:43,390 INFO [main.py:798]
{rank 0/128} MD step = 369300 step time: 00:00:00.332316 Performance: 32.758 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:22:00,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 49.471 -33781 5422.1 -39203 -39203 0.0003524 1.9049e-05 0.00041907 5.4589e+05 2024-05-10 00:22:33,094 INFO [main.py:798]
{rank 0/128} MD step = 369400 step time: 00:00:00.406230 Performance: 32.759 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:22:47,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 50.532 -33576 5538.4 -39114 -39114 0.0003143 0.00024763 0.00038097 5.4605e+05 2024-05-10 00:23:15,826 INFO [main.py:798]
{rank 0/128} MD step = 369500 step time: 00:00:00.293686 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:23:34,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 50.369 -33596 5520.5 -39116 -39116 0.00022858 -3.8097e-05 0.00038097 5.4617e+05 2024-05-10 00:24:07,617 INFO [main.py:798]
{rank 0/128} MD step = 369600 step time: 00:00:00.275020 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:24:23,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 49.647 -33715 5441.3 -39157 -39157 0.00015239 -8.5719e-05 0.00026668 5.4633e+05 2024-05-10 00:24:58,350 INFO [main.py:798]
{rank 0/128} MD step = 369700 step time: 00:00:00.325547 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:25:13,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 50.437 -33740 5528 -39268 -39268 0.00021906 1.4287e-05 0.00030954 5.4645e+05 2024-05-10 00:25:47,419 INFO [main.py:798]
{rank 0/128} MD step = 369800 step time: 00:00:00.341759 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:26:03,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 49.815 -33859 5459.7 -39319 -39319 0.00015239 0.00018096 0.00044764 5.4658e+05 2024-05-10 00:26:42,592 INFO [main.py:798]
{rank 0/128} MD step = 369900 step time: 00:00:00.309586 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:26:58,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 50.081 -33779 5489 -39268 -39268 0.00024763 -0.00010477 0.00038097 5.4674e+05 2024-05-10 00:27:33,602 INFO [main.py:798]
{rank 0/128} MD step = 370000 step time: 00:00:00.302151 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:28:01,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 50.091 -33850 5490 -39340 -39340 0.00019049 -7.6195e-05 0.00038097 5.4684e+05 2024-05-10 00:28:34,447 INFO [main.py:798]
{rank 0/128} MD step = 370100 step time: 00:00:00.333487 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:28:52,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 50.04 -33863 5484.4 -39347 -39347 0.00020477 0.00013334 0.00039526 5.47e+05 2024-05-10 00:29:28,785 INFO [main.py:798]
{rank 0/128} MD step = 370200 step time: 00:00:00.344627 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:29:41,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 49.119 -33887 5383.5 -39270 -39270 0.00024763 0.00026668 0.00016191 5.4714e+05 2024-05-10 00:30:15,943 INFO [main.py:798]
{rank 0/128} MD step = 370300 step time: 00:00:00.318109 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:30:29,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 49.778 -33804 5455.7 -39259 -39259 0.00022858 0.00026668 0.00011429 5.4731e+05 2024-05-10 00:31:03,771 INFO [main.py:798]
{rank 0/128} MD step = 370400 step time: 00:00:00.320119 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:31:18,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 49.624 -33860 5438.8 -39299 -39299 0.00026668 0.00013334 0.00024763 5.4745e+05 2024-05-10 00:31:48,786 INFO [main.py:798]
{rank 0/128} MD step = 370500 step time: 00:00:00.345585 Performance: 32.763 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:32:02,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 50.199 -33783 5501.8 -39285 -39285 0.00026668 0.00020954 0.00036193 5.4757e+05 2024-05-10 00:32:31,727 INFO [main.py:798]
{rank 0/128} MD step = 370600 step time: 00:00:00.330551 Performance: 32.764 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:32:46,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 49.074 -33850 5378.6 -39229 -39229 0.00038097 9.5243e-05 0.00026668 5.4774e+05 2024-05-10 00:33:20,093 INFO [main.py:798]
{rank 0/128} MD step = 370700 step time: 00:00:00.384417 Performance: 32.765 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:33:32,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 49.916 -33796 5470.8 -39267 -39267 0.0002524 0.00015239 0.00020954 5.4789e+05 2024-05-10 00:34:02,086 INFO [main.py:798]
{rank 0/128} MD step = 370800 step time: 00:00:00.349321 Performance: 32.767 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:34:16,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 49.955 -33696 5475.2 -39171 -39171 0.00019049 -5.2384e-05 0.00036193 5.4808e+05 2024-05-10 00:34:46,527 INFO [main.py:798]
{rank 0/128} MD step = 370900 step time: 00:00:00.295648 Performance: 32.768 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:35:00,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 50.081 -33740 5488.9 -39228 -39228 0.00022858 0.00016191 0.0004286 5.4825e+05 2024-05-10 00:35:32,451 INFO [main.py:798]
{rank 0/128} MD step = 371000 step time: 00:00:00.323712 Performance: 32.769 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:35:52,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 49.845 -33741 5463.1 -39204 -39204 0.00034288 5.7146e-05 0.00026668 5.4844e+05 2024-05-10 00:36:27,221 INFO [main.py:798]
{rank 0/128} MD step = 371100 step time: 00:00:00.318097 Performance: 32.769 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:36:44,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 50.203 -33695 5502.3 -39197 -39197 0.00020954 0.00021906 0.00041907 5.4857e+05 2024-05-10 00:37:14,082 INFO [main.py:798]
{rank 0/128} MD step = 371200 step time: 00:00:00.276921 Performance: 32.770 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:38:12,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 50.363 -33697 5519.8 -39217 -39217 0.00026668 0.00015239 0.00022858 5.4873e+05 2024-05-10 00:38:46,197 INFO [main.py:798]
{rank 0/128} MD step = 371300 step time: 00:00:00.281309 Performance: 32.763 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:38:59,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 49.085 -33842 5379.8 -39222 -39222 0.00026668 0.00024763 0.00018096 5.4889e+05 2024-05-10 00:39:33,540 INFO [main.py:798]
{rank 0/128} MD step = 371400 step time: 00:00:00.291435 Performance: 32.764 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-10 00:39:47,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 50.458 -33745 5530.2 -39275 -39275 0.00025716 7.6195e-05 0.00040002 5.4903e+05 2024-05-10 00:40:20,364 INFO [main.py:798]
{rank 0/128} MD step = 371500 step time: 00:00:00.282606 Performance: 32.765 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:40:32,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 49.788 -33742 5456.8 -39199 -39199 0.00024763 0.00018096 0.00043812 5.4922e+05 2024-05-10 00:41:05,340 INFO [main.py:798]
{rank 0/128} MD step = 371600 step time: 00:00:00.271909 Performance: 32.767 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:41:18,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 49.646 -33814 5441.3 -39255 -39255 0.00030478 2.8573e-05 0.00041907 5.4937e+05 2024-05-10 00:41:52,889 INFO [main.py:798]
{rank 0/128} MD step = 371700 step time: 00:00:00.318276 Performance: 32.768 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:42:05,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 50.301 -33682 5513 -39195 -39195 0.00014287 0.00026192 0.00032383 5.4954e+05 2024-05-10 00:42:38,293 INFO [main.py:798]
{rank 0/128} MD step = 371800 step time: 00:00:00.264151 Performance: 32.769 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:42:55,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 49.655 -33895 5442.3 -39337 -39337 0.00018572 7.3814e-05 0.00045717 5.4966e+05 2024-05-10 00:43:25,799 INFO [main.py:798]
{rank 0/128} MD step = 371900 step time: 00:00:00.315152 Performance: 32.770 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:43:39,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 49.743 -33827 5451.8 -39279 -39279 0.00024763 0.00015239 0.00030478 5.498e+05 2024-05-10 00:44:11,978 INFO [main.py:798]
{rank 0/128} MD step = 372000 step time: 00:00:00.326073 Performance: 32.771 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:44:28,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 49.78 -33804 5456 -39260 -39260 0.00024763 0.00013334 0.00024763 5.4999e+05 2024-05-10 00:45:02,579 INFO [main.py:798]
{rank 0/128} MD step = 372100 step time: 00:00:00.278601 Performance: 32.771 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-10 00:45:15,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 50.143 -33769 5495.8 -39265 -39265 0.00033335 -2.8573e-05 0.00036193 5.5013e+05 2024-05-10 00:45:47,357 INFO [main.py:798]
{rank 0/128} MD step = 372200 step time: 00:00:00.287847 Performance: 32.772 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:45:58,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 49.405 -33809 5414.8 -39223 -39223 0.00020954 0.00019049 0.00037145 5.5033e+05 2024-05-10 00:46:36,753 INFO [main.py:798]
{rank 0/128} MD step = 372300 step time: 00:00:00.372400 Performance: 32.773 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:46:47,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 50.062 -33729 5486.9 -39216 -39216 0.00019049 0.00026668 0.00028573 5.5047e+05 2024-05-10 00:47:27,390 INFO [main.py:798]
{rank 0/128} MD step = 372400 step time: 00:00:00.353345 Performance: 32.773 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:47:38,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 49.528 -33899 5428.3 -39327 -39327 0.00028573 1.9049e-05 0.00034288 5.506e+05 2024-05-10 00:48:10,179 INFO [main.py:798]
{rank 0/128} MD step = 372500 step time: 00:00:00.338749 Performance: 32.775 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:48:23,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 49.766 -33714 5454.4 -39169 -39169 0.00024763 7.6195e-05 0.00025716 5.5078e+05 2024-05-10 00:48:54,605 INFO [main.py:798]
{rank 0/128} MD step = 372600 step time: 00:00:00.291803 Performance: 32.776 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:49:05,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 49.524 -33703 5427.9 -39131 -39131 0.00030478 -5.7146e-05 0.0004286 5.5092e+05 2024-05-10 00:49:42,914 INFO [main.py:798]
{rank 0/128} MD step = 372700 step time: 00:00:00.322381 Performance: 32.777 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:50:00,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 50.638 -33596 5550 -39146 -39146 0.00029525 7.6195e-05 0.00022858 5.5106e+05 2024-05-10 00:50:35,739 INFO [main.py:798]
{rank 0/128} MD step = 372800 step time: 00:00:00.316411 Performance: 32.777 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:50:48,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 49.427 -33791 5417.3 -39209 -39209 0.00030478 0.00013334 0.00038097 5.5122e+05 2024-05-10 00:51:23,019 INFO [main.py:798]
{rank 0/128} MD step = 372900 step time: 00:00:00.296669 Performance: 32.778 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:51:36,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 50.072 -33793 5487.9 -39281 -39281 0.00045717 0.00011905 0.00028573 5.5135e+05 2024-05-10 00:52:10,837 INFO [main.py:798]
{rank 0/128} MD step = 373000 step time: 00:00:00.334093 Performance: 32.779 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:52:33,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 50.008 -33677 5481 -39158 -39158 0.00026668 0.00011429 0.00023811 5.5155e+05 2024-05-10 00:53:07,339 INFO [main.py:798]
{rank 0/128} MD step = 373100 step time: 00:00:00.310251 Performance: 32.778 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:53:23,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 49.149 -33764 5386.8 -39151 -39151 0.00030478 0.00011905 0.00052384 5.5171e+05 2024-05-10 00:53:55,512 INFO [main.py:798]
{rank 0/128} MD step = 373200 step time: 00:00:00.304921 Performance: 32.779 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:54:11,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 50.126 -33649 5493.9 -39143 -39143 0.00028573 9.5243e-05 0.00036669 5.5186e+05 2024-05-10 00:54:44,573 INFO [main.py:798]
{rank 0/128} MD step = 373300 step time: 00:00:00.418268 Performance: 32.780 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:54:57,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 49.555 -33745 5431.2 -39177 -39177 0.00030478 0.00011429 0.00036193 5.5202e+05 2024-05-10 00:55:34,676 INFO [main.py:798]
{rank 0/128} MD step = 373400 step time: 00:00:00.409601 Performance: 32.780 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:55:50,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 50.289 -33697 5511.8 -39209 -39209 0.00024763 0.00026668 0.00020954 5.5218e+05 2024-05-10 00:56:22,559 INFO [main.py:798]
{rank 0/128} MD step = 373500 step time: 00:00:00.357752 Performance: 32.781 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:56:35,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 49.82 -33783 5460.3 -39243 -39243 0.00028573 4.7622e-05 0.00038097 5.5233e+05 2024-05-10 00:57:10,723 INFO [main.py:798]
{rank 0/128} MD step = 373600 step time: 00:00:00.336298 Performance: 32.782 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:57:23,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 49.996 -33722 5479.6 -39201 -39201 0.00028573 0.00024763 0.00038097 5.5247e+05 2024-05-10 00:57:55,466 INFO [main.py:798]
{rank 0/128} MD step = 373700 step time: 00:00:00.317836 Performance: 32.783 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:58:07,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 49.756 -33734 5453.3 -39187 -39187 0.00020954 0.00013334 0.00022858 5.5262e+05 2024-05-10 00:58:40,318 INFO [main.py:798]
{rank 0/128} MD step = 373800 step time: 00:00:00.313439 Performance: 32.784 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:58:52,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 50.153 -33563 5496.8 -39060 -39060 0.00033335 0 0.00033335 5.5279e+05 2024-05-10 00:59:21,145 INFO [main.py:798]
{rank 0/128} MD step = 373900 step time: 00:00:00.327666 Performance: 32.786 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 00:59:32,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 50.343 -33793 5517.7 -39310 -39310 0.00015239 0.00016191 0.00033811 5.5289e+05 2024-05-10 01:00:06,892 INFO [main.py:798]
{rank 0/128} MD step = 374000 step time: 00:00:00.378726 Performance: 32.787 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 01:00:24,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 50.137 -33817 5495.1 -39312 -39312 0.00022858 0.00017144 0.00030478 5.5305e+05 2024-05-10 01:00:55,935 INFO [main.py:798]
{rank 0/128} MD step = 374100 step time: 00:00:00.360613 Performance: 32.788 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-10 01:01:11,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 49.643 -33813 5440.9 -39254 -39254 0.00019049 0.00026668 0.00028573 5.5321e+05 2024-05-10 01:01:42,635 INFO [main.py:798]
{rank 0/128} MD step = 374200 step time: 00:00:00.369186 Performance: 32.789 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:01:57,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 50.039 -33753 5484.4 -39237 -39237 0.00029049 0.00017144 0.00032383 5.5335e+05 2024-05-10 01:02:28,832 INFO [main.py:798]
{rank 0/128} MD step = 374300 step time: 00:00:00.332063 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:02:38,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 49.269 -33816 5400 -39216 -39216 0.00034288 0.00019049 0.00032383 5.535e+05 2024-05-10 01:03:14,340 INFO [main.py:798]
{rank 0/128} MD step = 374400 step time: 00:00:00.326769 Performance: 32.791 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:03:33,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 50.317 -33616 5514.8 -39130 -39130 0.00025716 0.00016668 0.00032383 5.5369e+05 2024-05-10 01:04:06,782 INFO [main.py:798]
{rank 0/128} MD step = 374500 step time: 00:00:00.282682 Performance: 32.791 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:04:31,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 50.442 -33689 5528.5 -39217 -39217 0.00022858 0.00015239 0.0003905 5.5384e+05 2024-05-10 01:05:09,036 INFO [main.py:798]
{rank 0/128} MD step = 374600 step time: 00:00:00.896768 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:05:24,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 49.698 -33780 5446.9 -39227 -39227 0.00032383 0.00024763 0.00024763 5.5401e+05 2024-05-10 01:05:56,013 INFO [main.py:798]
{rank 0/128} MD step = 374700 step time: 00:00:00.310637 Performance: 32.791 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:06:10,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 49.488 -33982 5423.9 -39406 -39406 0.00024049 0.00019049 0.00020954 5.5412e+05 2024-05-10 01:06:42,126 INFO [main.py:798]
{rank 0/128} MD step = 374800 step time: 00:00:00.317855 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:06:59,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 50.098 -33757 5490.8 -39248 -39248 0.00020954 1.9049e-05 0.00036193 5.5432e+05 2024-05-10 01:07:31,981 INFO [main.py:798]
{rank 0/128} MD step = 374900 step time: 00:00:00.345527 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:07:46,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 49.702 -33683 5447.4 -39130 -39130 0.00015239 0.00023335 0.00046669 5.545e+05 2024-05-10 01:08:20,420 INFO [main.py:798]
{rank 0/128} MD step = 375000 step time: 00:00:00.349563 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:08:49,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 49.055 -33797 5376.5 -39173 -39173 0.00026668 0.00010953 0.00030478 5.5465e+05 2024-05-10 01:09:27,967 INFO [main.py:798]
{rank 0/128} MD step = 375100 step time: 00:00:00.335032 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:09:42,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 49.436 -33708 5418.2 -39126 -39126 0.00024763 -0.00011429 0.00038097 5.5481e+05 2024-05-10 01:10:12,167 INFO [main.py:798]
{rank 0/128} MD step = 375200 step time: 00:00:00.295500 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:10:27,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 50.668 -33628 5553.3 -39182 -39182 0.00026668 0.00015239 0.00041907 5.5496e+05 2024-05-10 01:10:56,914 INFO [main.py:798]
{rank 0/128} MD step = 375300 step time: 00:00:00.325873 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:11:12,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 50.269 -33831 5509.6 -39340 -39340 0.00011429 0 0.00043812 5.5509e+05 2024-05-10 01:11:44,463 INFO [main.py:798]
{rank 0/128} MD step = 375400 step time: 00:00:00.281795 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:12:14,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 50.122 -33764 5493.5 -39258 -39258 0.00022858 0.00014287 0.00016191 5.5524e+05 2024-05-10 01:12:47,656 INFO [main.py:798]
{rank 0/128} MD step = 375500 step time: 00:00:00.317005 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:13:07,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 49.511 -33780 5426.5 -39206 -39206 0.00011429 0.00022858 0.00034288 5.5542e+05 2024-05-10 01:13:40,609 INFO [main.py:798]
{rank 0/128} MD step = 375600 step time: 00:00:00.293083 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:13:55,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 50.373 -33680 5520.9 -39201 -39201 0.00032383 9.5243e-05 0.00040002 5.5558e+05 2024-05-10 01:14:31,799 INFO [main.py:798]
{rank 0/128} MD step = 375700 step time: 00:00:00.284610 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:14:51,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 49.842 -33781 5462.8 -39244 -39244 0.00022858 0.00015239 0.00045717 5.5575e+05 2024-05-10 01:15:23,040 INFO [main.py:798]
{rank 0/128} MD step = 375800 step time: 00:00:00.302914 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:15:35,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 50.222 -33743 5504.4 -39247 -39247 0.00026668 0.00022858 0.0003143 5.5591e+05 2024-05-10 01:16:15,410 INFO [main.py:798]
{rank 0/128} MD step = 375900 step time: 00:00:00.330592 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:16:29,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 49.755 -33751 5453.2 -39204 -39204 0.00030478 -7.6195e-05 0.00030478 5.5609e+05 2024-05-10 01:17:01,727 INFO [main.py:798]
{rank 0/128} MD step = 376000 step time: 00:00:00.317489 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:17:32,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 49.836 -33782 5462.1 -39244 -39244 0.0003143 0.00015239 0.00044288 5.5623e+05 2024-05-10 01:18:06,758 INFO [main.py:798]
{rank 0/128} MD step = 376100 step time: 00:00:00.308024 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:18:22,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 50.859 -33552 5574.2 -39126 -39126 0.00025716 0.00025716 0.00038097 5.5638e+05 2024-05-10 01:18:57,038 INFO [main.py:798]
{rank 0/128} MD step = 376200 step time: 00:00:00.301305 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:19:12,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 50.14 -33681 5495.4 -39176 -39176 0.0003905 -9.5243e-05 0.00026668 5.5655e+05 2024-05-10 01:19:45,636 INFO [main.py:798]
{rank 0/128} MD step = 376300 step time: 00:00:00.313774 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:20:00,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 50.748 -33646 5562.1 -39208 -39208 0.00019049 1.9049e-05 0.00036193 5.5669e+05 2024-05-10 01:20:33,168 INFO [main.py:798]
{rank 0/128} MD step = 376400 step time: 00:00:00.304097 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:20:48,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 50.539 -33702 5539.2 -39241 -39241 0.00027621 0.00011429 0.00022858 5.5684e+05 2024-05-10 01:21:24,720 INFO [main.py:798]
{rank 0/128} MD step = 376500 step time: 00:00:00.320686 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:21:39,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 50.505 -33673 5535.4 -39208 -39208 0.00015239 4.286e-05 0.00022382 5.5701e+05 2024-05-10 01:22:13,573 INFO [main.py:798]
{rank 0/128} MD step = 376600 step time: 00:00:00.273493 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:22:30,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 49.833 -33769 5461.8 -39231 -39231 0.0002262 7.6195e-05 0.00040002 5.5714e+05 2024-05-10 01:23:04,242 INFO [main.py:798]
{rank 0/128} MD step = 376700 step time: 00:00:00.277453 Performance: 32.795 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:23:21,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 50.045 -33711 5485 -39196 -39196 0.00028573 0 0.00037145 5.5729e+05 2024-05-10 01:23:55,359 INFO [main.py:798]
{rank 0/128} MD step = 376800 step time: 00:00:00.304686 Performance: 32.795 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:24:09,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 49.79 -33882 5457 -39339 -39339 0.00029525 0.00018096 0.00026668 5.5744e+05 2024-05-10 01:24:47,602 INFO [main.py:798]
{rank 0/128} MD step = 376900 step time: 00:00:00.354640 Performance: 32.795 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:25:01,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 50.16 -33800 5497.6 -39298 -39298 0.00019049 0.00022858 0.00033335 5.5759e+05 2024-05-10 01:25:35,970 INFO [main.py:798]
{rank 0/128} MD step = 377000 step time: 00:00:00.327265 Performance: 32.796 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:25:53,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 50.304 -33829 5513.4 -39342 -39342 0.00024763 7.6195e-05 0.00040002 5.5772e+05 2024-05-10 01:26:24,837 INFO [main.py:798]
{rank 0/128} MD step = 377100 step time: 00:00:00.275793 Performance: 32.796 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:26:43,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 49.678 -33878 5444.7 -39323 -39323 0.00020001 0.00018096 0.00038097 5.579e+05 2024-05-10 01:27:17,730 INFO [main.py:798]
{rank 0/128} MD step = 377200 step time: 00:00:00.291232 Performance: 32.796 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:27:32,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 50.291 -33750 5512 -39262 -39262 0.00020954 2.3811e-05 0.00047622 5.5805e+05 2024-05-10 01:28:06,952 INFO [main.py:798]
{rank 0/128} MD step = 377300 step time: 00:00:00.306474 Performance: 32.797 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:28:23,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 50.487 -33601 5533.4 -39135 -39135 0.00023811 7.6195e-05 0.00036193 5.5823e+05 2024-05-10 01:29:02,199 INFO [main.py:798]
{rank 0/128} MD step = 377400 step time: 00:00:00.350253 Performance: 32.797 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:29:13,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 51.019 -33610 5591.8 -39202 -39202 0.00027621 7.6195e-05 0.00036193 5.5839e+05 2024-05-10 01:29:48,835 INFO [main.py:798]
{rank 0/128} MD step = 377500 step time: 00:00:00.314288 Performance: 32.798 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:30:04,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 49.269 -33856 5399.9 -39256 -39256 0.00023097 0.00010477 0.00043812 5.5851e+05 2024-05-10 01:30:36,880 INFO [main.py:798]
{rank 0/128} MD step = 377600 step time: 00:00:00.333017 Performance: 32.798 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:30:48,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 49.393 -33817 5413.5 -39231 -39231 0.00020001 0.0002524 0.00050479 5.5867e+05 2024-05-10 01:31:20,593 INFO [main.py:798]
{rank 0/128} MD step = 377700 step time: 00:00:00.317182 Performance: 32.800 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:31:36,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 49.359 -33749 5409.8 -39159 -39159 0.00013334 0.00022858 0.00038335 5.5882e+05 2024-05-10 01:32:07,618 INFO [main.py:798]
{rank 0/128} MD step = 377800 step time: 00:00:00.342105 Performance: 32.801 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:32:23,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 49.468 -33720 5421.8 -39141 -39141 0.00026668 0.00022858 0.00034288 5.5899e+05 2024-05-10 01:32:54,433 INFO [main.py:798]
{rank 0/128} MD step = 377900 step time: 00:00:00.333784 Performance: 32.802 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:33:14,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 50.899 -33642 5578.6 -39220 -39220 0.00026668 -0.00019049 0.00030478 5.5913e+05 2024-05-10 01:33:46,260 INFO [main.py:798]
{rank 0/128} MD step = 378000 step time: 00:00:00.342297 Performance: 32.802 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:33:57,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 49.512 -33841 5426.6 -39268 -39268 0.00024287 0.00018096 0.00023811 5.5927e+05 2024-05-10 01:34:28,876 INFO [main.py:798]
{rank 0/128} MD step = 378100 step time: 00:00:00.352447 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:34:43,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 50.102 -33773 5491.2 -39264 -39264 0.00030478 0.00016191 0.00040478 5.5943e+05 2024-05-10 01:35:19,670 INFO [main.py:798]
{rank 0/128} MD step = 378200 step time: 00:00:00.387911 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:35:32,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 50.135 -33752 5494.8 -39247 -39247 0.00022858 0.00011429 0.00032383 5.596e+05 2024-05-10 01:36:02,824 INFO [main.py:798]
{rank 0/128} MD step = 378300 step time: 00:00:00.350238 Performance: 32.805 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-10 01:36:17,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 49.96 -33741 5475.7 -39217 -39217 0.00025716 0.00017144 0.00050479 5.5974e+05 2024-05-10 01:36:47,168 INFO [main.py:798]
{rank 0/128} MD step = 378400 step time: 00:00:00.305172 Performance: 32.807 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-10 01:37:02,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 49.897 -33695 5468.8 -39164 -39164 0.00024287 0.00013334 0.00036193 5.5992e+05 2024-05-10 01:37:33,932 INFO [main.py:798]
{rank 0/128} MD step = 378500 step time: 00:00:00.377529 Performance: 32.808 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-10 01:37:48,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 50.263 -33728 5508.9 -39237 -39237 0.00030478 0.00014287 0.00034288 5.6006e+05 2024-05-10 01:38:19,359 INFO [main.py:798]
{rank 0/128} MD step = 378600 step time: 00:00:00.309063 Performance: 32.809 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-10 01:38:33,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 49.819 -33761 5460.2 -39221 -39221 0.00024763 7.6195e-05 0.00026668 5.6021e+05 2024-05-10 01:39:04,819 INFO [main.py:798]
{rank 0/128} MD step = 378700 step time: 00:00:00.289589 Performance: 32.810 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:39:21,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 50.351 -33680 5518.5 -39198 -39198 0.00025716 3.8097e-05 0.00037621 5.6035e+05 2024-05-10 01:39:55,970 INFO [main.py:798]
{rank 0/128} MD step = 378800 step time: 00:00:00.308947 Performance: 32.810 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:40:10,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 50.422 -33630 5526.4 -39156 -39156 0.00028573 0.00019049 0.00028573 5.6049e+05 2024-05-10 01:40:41,724 INFO [main.py:798]
{rank 0/128} MD step = 378900 step time: 00:00:00.279938 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:41:03,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 49.925 -33782 5471.8 -39254 -39254 0.00020954 0.00023811 0.00040955 5.6062e+05 2024-05-10 01:41:36,577 INFO [main.py:798]
{rank 0/128} MD step = 379000 step time: 00:00:00.327852 Performance: 32.811 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:41:53,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 49.314 -33817 5404.9 -39222 -39222 0.00016191 0.00015239 0.00038097 5.6078e+05 2024-05-10 01:42:26,500 INFO [main.py:798]
{rank 0/128} MD step = 379100 step time: 00:00:00.343804 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:42:41,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 49.986 -33740 5478.5 -39219 -39219 0.00022858 6.667e-05 0.00038097 5.6091e+05 2024-05-10 01:43:12,081 INFO [main.py:798]
{rank 0/128} MD step = 379200 step time: 00:00:00.331227 Performance: 32.813 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:43:38,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 50.004 -33794 5480.5 -39275 -39275 0.00028573 3.8097e-05 0.00036193 5.6106e+05 2024-05-10 01:44:08,998 INFO [main.py:798]
{rank 0/128} MD step = 379300 step time: 00:00:00.344950 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:44:27,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 49.543 -33775 5430 -39205 -39205 5.7146e-05 0.00022858 0.00047622 5.6121e+05 2024-05-10 01:44:59,809 INFO [main.py:798]
{rank 0/128} MD step = 379400 step time: 00:00:00.327819 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:45:15,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 50.028 -33686 5483.1 -39170 -39170 0.00026192 0.00020477 0.00036193 5.6135e+05 2024-05-10 01:45:46,562 INFO [main.py:798]
{rank 0/128} MD step = 379500 step time: 00:00:00.324604 Performance: 32.813 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:46:01,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 49.696 -33876 5446.7 -39322 -39322 0.00017144 0.0001381 0.00028573 5.615e+05 2024-05-10 01:46:31,921 INFO [main.py:798]
{rank 0/128} MD step = 379600 step time: 00:00:00.356407 Performance: 32.815 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:46:45,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 49.755 -33785 5453.3 -39238 -39238 0.00024763 0.00015239 0.00022858 5.6166e+05 2024-05-10 01:47:20,183 INFO [main.py:798]
{rank 0/128} MD step = 379700 step time: 00:00:00.374845 Performance: 32.815 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:47:38,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 50.43 -33694 5527.1 -39221 -39221 0.00020954 0.00019049 0.00022858 5.6181e+05 2024-05-10 01:48:09,016 INFO [main.py:798]
{rank 0/128} MD step = 379800 step time: 00:00:00.347428 Performance: 32.816 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:48:27,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 49.475 -33801 5422.5 -39224 -39224 0.00028573 0.00019049 0.00027621 5.6197e+05 2024-05-10 01:48:56,921 INFO [main.py:798]
{rank 0/128} MD step = 379900 step time: 00:00:00.306694 Performance: 32.817 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:49:12,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 50.468 -33734 5531.3 -39265 -39265 0.00016906 5.7146e-05 0.0003524 5.6209e+05 2024-05-10 01:49:49,818 INFO [main.py:798]
{rank 0/128} MD step = 380000 step time: 00:00:00.308076 Performance: 32.817 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:50:03,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 50.348 -33581 5518.2 -39099 -39099 0.00036193 2.8573e-05 0.00038097 5.6226e+05 2024-05-10 01:50:32,023 INFO [main.py:798]
{rank 0/128} MD step = 380100 step time: 00:00:00.281845 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:50:49,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 49.513 -33841 5426.7 -39268 -39268 0.00018096 0.00018096 0.00041907 5.6241e+05 2024-05-10 01:51:23,400 INFO [main.py:798]
{rank 0/128} MD step = 380200 step time: 00:00:00.257278 Performance: 32.819 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:51:40,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 49.65 -33741 5441.7 -39183 -39183 0.00015239 0.00020954 0.00036193 5.6257e+05 2024-05-10 01:52:14,723 INFO [main.py:798]
{rank 0/128} MD step = 380300 step time: 00:00:00.334362 Performance: 32.819 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:52:35,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 50.48 -33578 5532.7 -39111 -39111 0.00024287 -1.9049e-05 0.00026668 5.6272e+05 2024-05-10 01:53:11,154 INFO [main.py:798]
{rank 0/128} MD step = 380400 step time: 00:00:00.330003 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:53:30,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 49.579 -33726 5433.9 -39159 -39159 0.00026668 0.00022858 0.00049527 5.6289e+05 2024-05-10 01:54:04,292 INFO [main.py:798]
{rank 0/128} MD step = 380500 step time: 00:00:00.387306 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:54:19,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 49.265 -33701 5399.5 -39100 -39100 0.00022858 0.00015239 0.00032383 5.6302e+05 2024-05-10 01:54:58,202 INFO [main.py:798]
{rank 0/128} MD step = 380600 step time: 00:00:00.349965 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:55:17,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 50.031 -33638 5483.5 -39122 -39122 0.00027621 0.00016191 0.00023811 5.6317e+05 2024-05-10 01:55:49,634 INFO [main.py:798]
{rank 0/128} MD step = 380700 step time: 00:00:00.314478 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:56:09,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 49.717 -33646 5449 -39096 -39096 0.00024763 0.00016191 0.00026668 5.633e+05 2024-05-10 01:56:43,051 INFO [main.py:798]
{rank 0/128} MD step = 380800 step time: 00:00:00.387699 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:56:55,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 49.772 -33795 5455.1 -39251 -39251 0.00038097 -7.6195e-05 0.00038097 5.6344e+05 2024-05-10 01:57:28,997 INFO [main.py:798]
{rank 0/128} MD step = 380900 step time: 00:00:00.298884 Performance: 32.819 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:57:41,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 49.669 -33733 5443.8 -39177 -39177 0.00024763 0.00024763 0.00019049 5.6359e+05 2024-05-10 01:58:17,532 INFO [main.py:798]
{rank 0/128} MD step = 381000 step time: 00:00:00.330372 Performance: 32.820 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:58:31,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 50.078 -33768 5488.6 -39257 -39257 0.00015239 0.00036193 0.00026668 5.6375e+05 2024-05-10 01:59:05,704 INFO [main.py:798]
{rank 0/128} MD step = 381100 step time: 00:00:00.330120 Performance: 32.820 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 01:59:18,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 49.866 -33738 5465.3 -39203 -39203 0.00024763 0.00020954 0.00026668 5.6392e+05 2024-05-10 01:59:53,525 INFO [main.py:798]
{rank 0/128} MD step = 381200 step time: 00:00:00.302534 Performance: 32.821 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 02:00:11,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 50.583 -33613 5543.9 -39157 -39157 0.00020954 0.00020954 0.00040002 5.6405e+05 2024-05-10 02:00:44,160 INFO [main.py:798]
{rank 0/128} MD step = 381300 step time: 00:00:00.377469 Performance: 32.822 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 02:00:56,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 49.7 -33732 5447.1 -39180 -39180 0.00022858 -0.00020954 0.00022858 5.6419e+05 2024-05-10 02:01:29,424 INFO [main.py:798]
{rank 0/128} MD step = 381400 step time: 00:00:00.369076 Performance: 32.823 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-10 02:01:42,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 49.414 -33781 5415.8 -39197 -39197 0.00022858 0.00013096 0.00022858 5.6435e+05 2024-05-10 02:02:15,974 INFO [main.py:798]
{rank 0/128} MD step = 381500 step time: 00:00:00.295864 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:02:28,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 49.954 -33688 5475 -39163 -39163 0.00018096 -3.8097e-05 0.00022858 5.6447e+05 2024-05-10 02:03:09,335 INFO [main.py:798]
{rank 0/128} MD step = 381600 step time: 00:00:00.334687 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:03:25,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 50.228 -33752 5505 -39257 -39257 0.00013334 7.6195e-05 0.0003143 5.6462e+05 2024-05-10 02:04:02,069 INFO [main.py:798]
{rank 0/128} MD step = 381700 step time: 00:00:00.316692 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:04:17,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 50.879 -33655 5576.4 -39232 -39232 0.00022858 0.00013334 0.00028573 5.6476e+05 2024-05-10 02:04:53,269 INFO [main.py:798]
{rank 0/128} MD step = 381800 step time: 00:00:00.354980 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:05:08,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 49.527 -33694 5428.2 -39122 -39122 0.00019049 0.00026668 0.00030478 5.6494e+05 2024-05-10 02:05:43,995 INFO [main.py:798]
{rank 0/128} MD step = 381900 step time: 00:00:00.359450 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:05:55,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 49.356 -33829 5409.4 -39239 -39239 0.00030478 0.00030478 0.00034288 5.6506e+05 2024-05-10 02:06:30,966 INFO [main.py:798]
{rank 0/128} MD step = 382000 step time: 00:00:00.362570 Performance: 32.825 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:06:59,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 49.689 -33805 5446 -39251 -39251 0.00019049 9.5243e-05 0.00030478 5.6521e+05 2024-05-10 02:07:33,607 INFO [main.py:798]
{rank 0/128} MD step = 382100 step time: 00:00:00.372322 Performance: 32.823 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:07:48,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 49.725 -33671 5449.9 -39120 -39120 0.00017144 1.9049e-05 0.0003143 5.6541e+05 2024-05-10 02:08:20,569 INFO [main.py:798]
{rank 0/128} MD step = 382200 step time: 00:00:00.389716 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:08:34,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 49.667 -33849 5443.5 -39292 -39292 0.00014287 0.00026668 0.00024763 5.6551e+05 2024-05-10 02:09:07,109 INFO [main.py:798]
{rank 0/128} MD step = 382300 step time: 00:00:00.305483 Performance: 32.825 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:09:21,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 49.67 -33709 5443.9 -39153 -39153 0.00023811 -4.7622e-05 0.00025716 5.657e+05 2024-05-10 02:09:58,759 INFO [main.py:798]
{rank 0/128} MD step = 382400 step time: 00:00:00.289396 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:10:15,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 49.58 -33802 5434.1 -39236 -39236 0.00026668 0.00017144 0.00024763 5.6582e+05 2024-05-10 02:10:50,719 INFO [main.py:798]
{rank 0/128} MD step = 382500 step time: 00:00:00.312136 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:11:03,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 50.588 -33600 5544.5 -39144 -39144 0.00022858 0.00010477 0.00043812 5.6599e+05 2024-05-10 02:11:41,503 INFO [main.py:798]
{rank 0/128} MD step = 382600 step time: 00:00:00.400427 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:11:55,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 50.285 -33695 5511.2 -39206 -39206 -5.7146e-05 0.00022858 0.00043336 5.6615e+05 2024-05-10 02:12:34,224 INFO [main.py:798]
{rank 0/128} MD step = 382700 step time: 00:00:00.382730 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:12:47,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 50.319 -33755 5515 -39270 -39270 0.00013334 0.00021906 0.00024763 5.6632e+05 2024-05-10 02:13:25,795 INFO [main.py:798]
{rank 0/128} MD step = 382800 step time: 00:00:00.399599 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:13:40,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 50.619 -33553 5547.9 -39101 -39101 0.00018096 5.7146e-05 0.00043812 5.6645e+05 2024-05-10 02:14:16,839 INFO [main.py:798]
{rank 0/128} MD step = 382900 step time: 00:00:00.376482 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:14:30,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 50.728 -33663 5559.8 -39223 -39223 0.00026668 -0.00012382 0.00041907 5.666e+05 2024-05-10 02:15:08,451 INFO [main.py:798]
{rank 0/128} MD step = 383000 step time: 00:00:00.314957 Performance: 32.827 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:15:22,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 50.037 -33731 5484.1 -39215 -39215 0.00022858 0.0002143 0.00047622 5.6675e+05 2024-05-10 02:15:58,155 INFO [main.py:798]
{rank 0/128} MD step = 383100 step time: 00:00:00.284478 Performance: 32.827 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:16:13,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 50.643 -33721 5550.6 -39272 -39272 0.00030954 -0.00013334 0.00040955 5.669e+05 2024-05-10 02:16:47,998 INFO [main.py:798]
{rank 0/128} MD step = 383200 step time: 00:00:00.334813 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:17:04,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 50.2 -33689 5502 -39191 -39191 0.00015239 0.00017144 0.00030954 5.6706e+05 2024-05-10 02:17:38,875 INFO [main.py:798]
{rank 0/128} MD step = 383300 step time: 00:00:00.269046 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:17:54,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 49.7 -33713 5447.2 -39160 -39160 0.00028573 0.00020954 0.00028097 5.6722e+05 2024-05-10 02:18:32,034 INFO [main.py:798]
{rank 0/128} MD step = 383400 step time: 00:00:00.302690 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:18:45,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 50.276 -33690 5510.3 -39201 -39201 0.00028573 9.5243e-06 0.00030002 5.6737e+05 2024-05-10 02:19:20,061 INFO [main.py:798]
{rank 0/128} MD step = 383500 step time: 00:00:00.311102 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:19:32,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 50.097 -33778 5490.7 -39269 -39269 0.00026668 5.7146e-05 0.00037145 5.6751e+05 2024-05-10 02:20:05,774 INFO [main.py:798]
{rank 0/128} MD step = 383600 step time: 00:00:00.300456 Performance: 32.830 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:20:17,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 50.812 -33603 5569.1 -39172 -39172 0.00028573 1.9049e-05 0.00034288 5.677e+05 2024-05-10 02:20:53,245 INFO [main.py:798]
{rank 0/128} MD step = 383700 step time: 00:00:00.313650 Performance: 32.830 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:21:05,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 50.12 -33756 5493.2 -39249 -39249 0.00026668 0.00020954 0.00028573 5.6784e+05 2024-05-10 02:21:41,754 INFO [main.py:798]
{rank 0/128} MD step = 383800 step time: 00:00:00.339772 Performance: 32.831 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:21:55,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 49.637 -33720 5440.2 -39160 -39160 0.00022858 0.00019049 0.00034764 5.6801e+05 2024-05-10 02:22:28,653 INFO [main.py:798]
{rank 0/128} MD step = 383900 step time: 00:00:00.390960 Performance: 32.832 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:22:42,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 49.82 -33622 5460.4 -39082 -39082 0.00034288 0.00032383 0.00024763 5.6817e+05 2024-05-10 02:23:16,018 INFO [main.py:798]
{rank 0/128} MD step = 384000 step time: 00:00:00.361919 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:23:33,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 50.225 -33629 5504.8 -39134 -39134 0.00015239 0.00015239 0.00028573 5.6832e+05 2024-05-10 02:24:09,950 INFO [main.py:798]
{rank 0/128} MD step = 384100 step time: 00:00:00.404948 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:24:24,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 49.838 -33740 5462.3 -39203 -39203 0.00032383 0.00019049 0.00043812 5.6844e+05 2024-05-10 02:25:00,618 INFO [main.py:798]
{rank 0/128} MD step = 384200 step time: 00:00:00.389413 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:25:14,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 50.448 -33718 5529.2 -39247 -39247 0.00033335 1.9049e-05 0.00038097 5.6858e+05 2024-05-10 02:25:48,768 INFO [main.py:798]
{rank 0/128} MD step = 384300 step time: 00:00:00.362834 Performance: 32.834 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:26:01,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 49.655 -33870 5442.2 -39312 -39312 0.00013334 0.00013334 0.0003143 5.6872e+05 2024-05-10 02:26:35,868 INFO [main.py:798]
{rank 0/128} MD step = 384400 step time: 00:00:00.351234 Performance: 32.835 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:26:49,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 50.069 -33780 5487.6 -39268 -39268 0.00031907 7.6195e-05 0.00037145 5.6888e+05 2024-05-10 02:27:25,055 INFO [main.py:798]
{rank 0/128} MD step = 384500 step time: 00:00:00.375789 Performance: 32.835 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:27:37,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 49.475 -33824 5422.5 -39247 -39247 0.00027144 0.00024763 0.00046193 5.6901e+05 2024-05-10 02:28:13,565 INFO [main.py:798]
{rank 0/128} MD step = 384600 step time: 00:00:00.431427 Performance: 32.836 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:28:27,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 50.408 -33856 5524.7 -39381 -39381 0.00022858 0.00021906 0.00017144 5.6916e+05 2024-05-10 02:29:00,412 INFO [main.py:798]
{rank 0/128} MD step = 384700 step time: 00:00:00.358436 Performance: 32.837 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:29:13,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 49.568 -33861 5432.7 -39294 -39294 0.00024287 9.5243e-05 0.00020001 5.6933e+05 2024-05-10 02:29:49,899 INFO [main.py:798]
{rank 0/128} MD step = 384800 step time: 00:00:00.349429 Performance: 32.837 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:30:02,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 49.752 -33776 5452.8 -39229 -39229 0.00015239 0.00013334 0.00043812 5.695e+05 2024-05-10 02:30:35,698 INFO [main.py:798]
{rank 0/128} MD step = 384900 step time: 00:00:00.313923 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:30:56,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 50.429 -33687 5527.1 -39214 -39214 0.00018096 9.5243e-05 0.00033811 5.6965e+05 2024-05-10 02:31:31,658 INFO [main.py:798]
{rank 0/128} MD step = 385000 step time: 00:00:00.391145 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:31:49,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 50.621 -33666 5548.1 -39214 -39214 0.00014287 0.00016191 0.00040955 5.698e+05 2024-05-10 02:32:26,906 INFO [main.py:798]
{rank 0/128} MD step = 385100 step time: 00:00:00.330203 Performance: 32.837 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:32:40,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 49.574 -33797 5433.4 -39230 -39230 0.00012382 1.9049e-05 0.00045717 5.6996e+05 2024-05-10 02:33:19,128 INFO [main.py:798]
{rank 0/128} MD step = 385200 step time: 00:00:00.376537 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:33:35,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 50.327 -33629 5515.9 -39145 -39145 0.00024763 0.0001762 0.00037145 5.7014e+05 2024-05-10 02:34:10,392 INFO [main.py:798]
{rank 0/128} MD step = 385300 step time: 00:00:00.378877 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:34:24,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 50.81 -33724 5568.8 -39293 -39293 0.00019049 0.00024763 0.00030478 5.7027e+05 2024-05-10 02:34:59,015 INFO [main.py:798]
{rank 0/128} MD step = 385400 step time: 00:00:00.467807 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:35:13,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 49.748 -33704 5452.5 -39156 -39156 0.00015239 7.6195e-05 0.00036193 5.7043e+05 2024-05-10 02:35:48,339 INFO [main.py:798]
{rank 0/128} MD step = 385500 step time: 00:00:00.379224 Performance: 32.839 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:36:01,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 49.591 -33777 5435.2 -39212 -39212 0.00029525 0.00011429 0.00038097 5.7059e+05 2024-05-10 02:36:36,544 INFO [main.py:798]
{rank 0/128} MD step = 385600 step time: 00:00:00.372162 Performance: 32.840 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-10 02:36:49,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 50.926 -33627 5581.6 -39209 -39209 0.00024763 0.00020001 0.00037145 5.7074e+05 2024-05-10 02:37:20,223 INFO [main.py:798]
{rank 0/128} MD step = 385700 step time: 00:00:00.330129 Performance: 32.841 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:37:34,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 49.94 -33874 5473.4 -39347 -39347 0.00017144 0.00025716 0.00043812 5.7087e+05 2024-05-10 02:38:05,836 INFO [main.py:798]
{rank 0/128} MD step = 385800 step time: 00:00:00.298501 Performance: 32.842 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:38:25,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 49.539 -33888 5429.5 -39317 -39317 0.00027144 7.6195e-05 0.00036193 5.7103e+05 2024-05-10 02:38:57,758 INFO [main.py:798]
{rank 0/128} MD step = 385900 step time: 00:00:00.392633 Performance: 32.842 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:39:11,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 49.749 -33707 5452.6 -39160 -39160 0.00025716 0.00010477 0.00033335 5.7121e+05 2024-05-10 02:39:42,297 INFO [main.py:798]
{rank 0/128} MD step = 386000 step time: 00:00:00.302883 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:39:57,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 49.409 -33798 5415.3 -39213 -39213 0.00015239 0.00022858 0.00034288 5.7137e+05 2024-05-10 02:40:33,060 INFO [main.py:798]
{rank 0/128} MD step = 386100 step time: 00:00:00.309761 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:40:47,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 50.848 -33632 5573 -39205 -39205 0.00024763 6.667e-05 0.00019049 5.7153e+05 2024-05-10 02:41:23,839 INFO [main.py:798]
{rank 0/128} MD step = 386200 step time: 00:00:00.276721 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:41:34,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 50.085 -33753 5489.3 -39242 -39242 0.00028573 -0.00017144 0.00026668 5.7168e+05 2024-05-10 02:42:15,097 INFO [main.py:798]
{rank 0/128} MD step = 386300 step time: 00:00:00.281015 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:42:26,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 50.502 -33742 5535.1 -39277 -39277 0.00030478 0.00013334 0.00045717 5.7184e+05 2024-05-10 02:43:03,325 INFO [main.py:798]
{rank 0/128} MD step = 386400 step time: 00:00:00.290301 Performance: 32.845 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:43:17,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 50.552 -33653 5540.6 -39193 -39193 0.00015239 0.00026668 0.00037145 5.7202e+05 2024-05-10 02:43:54,180 INFO [main.py:798]
{rank 0/128} MD step = 386500 step time: 00:00:00.363700 Performance: 32.845 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:44:05,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 51.16 -33595 5607.2 -39202 -39202 0.00017144 0 0.00036193 5.722e+05 2024-05-10 02:44:42,020 INFO [main.py:798]
{rank 0/128} MD step = 386600 step time: 00:00:00.375699 Performance: 32.846 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:44:53,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 49.924 -33789 5471.7 -39260 -39260 0.00027621 0.00027144 0.00030002 5.7234e+05 2024-05-10 02:45:32,353 INFO [main.py:798]
{rank 0/128} MD step = 386700 step time: 00:00:00.403385 Performance: 32.847 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:45:44,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 50.624 -33692 5548.5 -39241 -39241 0.00020954 0.0002143 0.00026668 5.7251e+05 2024-05-10 02:46:19,222 INFO [main.py:798]
{rank 0/128} MD step = 386800 step time: 00:00:00.432021 Performance: 32.847 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:46:34,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 49.678 -33724 5444.8 -39169 -39169 0.00020954 4.286e-05 0.00040002 5.7267e+05 2024-05-10 02:47:08,217 INFO [main.py:798]
{rank 0/128} MD step = 386900 step time: 00:00:00.341872 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:47:23,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 49.956 -33585 5475.3 -39060 -39060 7.6195e-05 -3.8097e-05 0.00020954 5.7283e+05 2024-05-10 02:47:59,512 INFO [main.py:798]
{rank 0/128} MD step = 387000 step time: 00:00:00.359277 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:48:20,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 50.602 -33632 5546.1 -39178 -39178 0.00020954 0.00026668 0.00040002 5.7296e+05 2024-05-10 02:48:53,985 INFO [main.py:798]
{rank 0/128} MD step = 387100 step time: 00:00:00.373977 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:49:07,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 49.894 -33760 5468.4 -39229 -39229 0.00012382 -1.9049e-05 0.00040955 5.7312e+05 2024-05-10 02:49:44,324 INFO [main.py:798]
{rank 0/128} MD step = 387200 step time: 00:00:00.369282 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:49:58,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 49.615 -33815 5437.9 -39253 -39253 0.00030478 0.00036193 0.00024763 5.7327e+05 2024-05-10 02:50:39,731 INFO [main.py:798]
{rank 0/128} MD step = 387300 step time: 00:00:00.344477 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:50:55,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 48.844 -33958 5353.4 -39311 -39311 0.00023335 0.00013334 0.00036193 5.7341e+05 2024-05-10 02:51:31,699 INFO [main.py:798]
{rank 0/128} MD step = 387400 step time: 00:00:00.317172 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:51:45,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 50.341 -33642 5517.5 -39159 -39159 7.6195e-05 0.00019049 0.00026668 5.7358e+05 2024-05-10 02:52:21,850 INFO [main.py:798]
{rank 0/128} MD step = 387500 step time: 00:00:00.325881 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:52:35,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 49.963 -33826 5476 -39302 -39302 0.00028573 0.00028097 0.00034288 5.7372e+05 2024-05-10 02:53:11,210 INFO [main.py:798]
{rank 0/128} MD step = 387600 step time: 00:00:00.341929 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:53:39,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 50.205 -33640 5502.5 -39143 -39143 0.00036193 0.00028573 0.00045717 5.739e+05 2024-05-10 02:54:10,456 INFO [main.py:798]
{rank 0/128} MD step = 387700 step time: 00:00:00.321598 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:54:25,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 50.43 -33614 5527.2 -39141 -39141 0.00019049 0.00020954 0.00027621 5.7404e+05 2024-05-10 02:55:00,192 INFO [main.py:798]
{rank 0/128} MD step = 387800 step time: 00:00:00.295656 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:55:14,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 50.939 -33710 5583 -39293 -39293 0.00027621 0.00024763 0.00020954 5.7417e+05 2024-05-10 02:55:50,236 INFO [main.py:798]
{rank 0/128} MD step = 387900 step time: 00:00:00.296624 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:56:03,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 49.747 -33840 5452.3 -39293 -39293 0.00020954 0.00024763 0.00023811 5.7433e+05 2024-05-10 02:56:40,513 INFO [main.py:798]
{rank 0/128} MD step = 388000 step time: 00:00:00.400280 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:56:56,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 49.521 -33864 5427.5 -39291 -39291 0.00024763 1.9049e-05 0.00026668 5.7449e+05 2024-05-10 02:57:28,921 INFO [main.py:798]
{rank 0/128} MD step = 388100 step time: 00:00:00.343798 Performance: 32.850 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:57:45,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 50.149 -33738 5496.4 -39234 -39234 0.00018096 0.00018096 0.00045717 5.7464e+05 2024-05-10 02:58:17,544 INFO [main.py:798]
{rank 0/128} MD step = 388200 step time: 00:00:00.341259 Performance: 32.850 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:58:33,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 49.56 -33831 5431.8 -39263 -39263 0.00020954 9.0481e-05 0.00030478 5.7478e+05 2024-05-10 02:59:04,068 INFO [main.py:798]
{rank 0/128} MD step = 388300 step time: 00:00:00.301477 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 02:59:20,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 50.221 -33698 5504.3 -39202 -39202 0.00023811 0.00021906 0.00036193 5.7495e+05 2024-05-10 02:59:53,560 INFO [main.py:798]
{rank 0/128} MD step = 388400 step time: 00:00:00.335357 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:00:04,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 50.036 -33762 5484 -39246 -39246 0.00024763 3.8097e-05 0.00043812 5.7507e+05 2024-05-10 03:00:44,111 INFO [main.py:798]
{rank 0/128} MD step = 388500 step time: 00:00:00.332532 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:01:08,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 49.91 -33824 5470.2 -39295 -39295 0.00013334 0.00021906 0.00041907 5.7523e+05 2024-05-10 03:01:38,557 INFO [main.py:798]
{rank 0/128} MD step = 388600 step time: 00:00:00.348062 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:01:55,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 50.835 -33758 5571.5 -39330 -39330 0.00022858 -4.286e-05 0.00012382 5.754e+05 2024-05-10 03:02:28,559 INFO [main.py:798]
{rank 0/128} MD step = 388700 step time: 00:00:00.336094 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:02:41,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 49.144 -33977 5386.3 -39363 -39363 0.00023811 -0.00012382 0.00032383 5.7552e+05 2024-05-10 03:03:15,067 INFO [main.py:798]
{rank 0/128} MD step = 388800 step time: 00:00:00.342256 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:03:36,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 50.236 -33802 5505.9 -39308 -39308 0.00021906 8.5719e-05 0.00038097 5.7571e+05 2024-05-10 03:04:09,243 INFO [main.py:798]
{rank 0/128} MD step = 388900 step time: 00:00:00.386559 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:04:23,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 50.26 -33749 5508.6 -39258 -39258 0.00034288 0.00013334 0.00018572 5.7587e+05 2024-05-10 03:04:56,688 INFO [main.py:798]
{rank 0/128} MD step = 389000 step time: 00:00:00.330879 Performance: 32.854 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:05:05,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 49.856 -33851 5464.3 -39315 -39315 0.00022858 0.00019049 0.00038097 5.7602e+05 2024-05-10 03:05:41,878 INFO [main.py:798]
{rank 0/128} MD step = 389100 step time: 00:00:00.286009 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:05:55,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 50.477 -33698 5532.4 -39230 -39230 0.00022858 8.5719e-05 0.00037145 5.762e+05 2024-05-10 03:06:29,105 INFO [main.py:798]
{rank 0/128} MD step = 389200 step time: 00:00:00.331218 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:06:44,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 49.713 -33830 5448.6 -39278 -39278 0.00030478 0.00017144 0.00030002 5.7632e+05 2024-05-10 03:07:18,231 INFO [main.py:798]
{rank 0/128} MD step = 389300 step time: 00:00:00.315649 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:07:33,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 49.55 -33945 5430.7 -39376 -39376 0.00034288 0.00019049 0.00037145 5.7645e+05 2024-05-10 03:08:08,988 INFO [main.py:798]
{rank 0/128} MD step = 389400 step time: 00:00:00.297202 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:08:25,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 50.7 -33579 5556.8 -39136 -39136 0.00026668 0.00024763 0.00041907 5.7668e+05 2024-05-10 03:09:00,528 INFO [main.py:798]
{rank 0/128} MD step = 389500 step time: 00:00:00.332407 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:09:22,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 50.108 -33758 5491.9 -39250 -39250 0.00026668 -0.00011429 0.00020001 5.7678e+05 2024-05-10 03:09:55,073 INFO [main.py:798]
{rank 0/128} MD step = 389600 step time: 00:00:00.317954 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:10:21,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 49.903 -33750 5469.4 -39220 -39220 0.00013334 0.00013334 0.00017144 5.7692e+05 2024-05-10 03:10:55,276 INFO [main.py:798]
{rank 0/128} MD step = 389700 step time: 00:00:00.366071 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:11:14,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 49.29 -33802 5402.3 -39204 -39204 0.00020715 0.00013572 0.00046669 5.771e+05 2024-05-10 03:11:50,007 INFO [main.py:798]
{rank 0/128} MD step = 389800 step time: 00:00:00.390953 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:12:06,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 50.441 -33744 5528.4 -39272 -39272 0.00018096 1.9049e-05 0.00036193 5.7725e+05 2024-05-10 03:12:40,664 INFO [main.py:798]
{rank 0/128} MD step = 389900 step time: 00:00:00.368723 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:13:01,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 50.448 -33681 5529.2 -39210 -39210 0.00024763 0.00022858 0.00040478 5.774e+05 2024-05-10 03:13:35,077 INFO [main.py:798]
{rank 0/128} MD step = 390000 step time: 00:00:00.352710 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:13:48,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 50.441 -33663 5528.3 -39192 -39192 0.0003143 0.00015239 0.00013334 5.7756e+05 2024-05-10 03:14:24,757 INFO [main.py:798]
{rank 0/128} MD step = 390100 step time: 00:00:00.337153 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:14:39,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 49.992 -33792 5479.1 -39271 -39271 0.00015239 0.00020954 0.00035002 5.7769e+05 2024-05-10 03:15:10,990 INFO [main.py:798]
{rank 0/128} MD step = 390200 step time: 00:00:00.345456 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:15:26,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 49.852 -33758 5463.8 -39222 -39222 0.00022858 0.00020001 0.0003143 5.7785e+05 2024-05-10 03:16:00,659 INFO [main.py:798]
{rank 0/128} MD step = 390300 step time: 00:00:00.320592 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:16:24,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 50.199 -33593 5501.9 -39094 -39094 0.00024763 -4.7622e-06 0.0003524 5.7801e+05 2024-05-10 03:16:55,726 INFO [main.py:798]
{rank 0/128} MD step = 390400 step time: 00:00:00.278180 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:17:11,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 49.759 -33677 5453.7 -39130 -39130 0.00026668 -9.5243e-05 0.00036193 5.7816e+05 2024-05-10 03:17:48,022 INFO [main.py:798]
{rank 0/128} MD step = 390500 step time: 00:00:00.306645 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:17:58,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 50.146 -33685 5496 -39181 -39181 0.00022858 9.5243e-06 0.00038097 5.783e+05 2024-05-10 03:18:32,875 INFO [main.py:798]
{rank 0/128} MD step = 390600 step time: 00:00:00.312621 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:18:45,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 50.357 -33696 5519.2 -39215 -39215 0.00025716 4.7622e-05 0.00047622 5.7845e+05 2024-05-10 03:19:19,536 INFO [main.py:798]
{rank 0/128} MD step = 390700 step time: 00:00:00.347945 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:19:37,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 50.386 -33631 5522.4 -39153 -39153 0.00020954 1.9049e-05 0.00033335 5.7859e+05 2024-05-10 03:20:10,346 INFO [main.py:798]
{rank 0/128} MD step = 390800 step time: 00:00:00.329122 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:20:24,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 50.312 -33677 5514.2 -39192 -39192 0.00023811 0.00020477 0.00034288 5.7873e+05 2024-05-10 03:20:58,041 INFO [main.py:798]
{rank 0/128} MD step = 390900 step time: 00:00:00.334376 Performance: 32.860 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:21:11,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 49.39 -33837 5413.2 -39250 -39250 0.00028573 0.00019049 0.00038097 5.7887e+05 2024-05-10 03:21:47,239 INFO [main.py:798]
{rank 0/128} MD step = 391000 step time: 00:00:00.366430 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:22:03,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 50.619 -33574 5547.9 -39122 -39122 0.00015239 0.00020954 0.00021906 5.7903e+05 2024-05-10 03:22:36,664 INFO [main.py:798]
{rank 0/128} MD step = 391100 step time: 00:00:00.312117 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:22:50,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 49.916 -33741 5470.9 -39212 -39212 0.00024763 4.7622e-05 0.00037145 5.7917e+05 2024-05-10 03:23:28,112 INFO [main.py:798]
{rank 0/128} MD step = 391200 step time: 00:00:00.393719 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:24:07,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 50.438 -33695 5528.1 -39223 -39223 0.00015239 0.00017144 0.00041907 5.7931e+05 2024-05-10 03:24:41,009 INFO [main.py:798]
{rank 0/128} MD step = 391300 step time: 00:00:00.279923 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:24:54,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 49.98 -33697 5477.8 -39175 -39175 0.00013334 0.00010477 0.00016191 5.7952e+05 2024-05-10 03:25:32,554 INFO [main.py:798]
{rank 0/128} MD step = 391400 step time: 00:00:00.298428 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:25:45,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 50.241 -33746 5506.4 -39253 -39253 0.00010953 0.00026668 0.00020954 5.7965e+05 2024-05-10 03:26:24,729 INFO [main.py:798]
{rank 0/128} MD step = 391500 step time: 00:00:00.325311 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:26:38,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 50.058 -33645 5486.4 -39132 -39132 0.00019049 0 0.00035716 5.7983e+05 2024-05-10 03:27:12,531 INFO [main.py:798]
{rank 0/128} MD step = 391600 step time: 00:00:00.324973 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:27:35,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 51.191 -33565 5610.6 -39175 -39175 0.00034288 0.00017144 0.00036193 5.7998e+05 2024-05-10 03:28:10,816 INFO [main.py:798]
{rank 0/128} MD step = 391700 step time: 00:00:00.385808 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:28:25,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 50.049 -33731 5485.5 -39217 -39217 0.00030478 0.00011429 0.00045717 5.8012e+05 2024-05-10 03:29:00,622 INFO [main.py:798]
{rank 0/128} MD step = 391800 step time: 00:00:00.380144 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:29:21,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 49.843 -33797 5462.8 -39260 -39260 0.00034288 0.00015239 0.00043812 5.8029e+05 2024-05-10 03:29:51,810 INFO [main.py:798]
{rank 0/128} MD step = 391900 step time: 00:00:00.360305 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:30:18,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 49.949 -33759 5474.5 -39233 -39233 0.00020954 0.00017144 0.00024763 5.8044e+05 2024-05-10 03:30:50,471 INFO [main.py:798]
{rank 0/128} MD step = 392000 step time: 00:00:00.350555 Performance: 32.858 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:31:57,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 50.109 -33733 5492 -39225 -39225 0.00017144 0.00026668 0.00024763 5.8057e+05 2024-05-10 03:32:26,817 INFO [main.py:798]
{rank 0/128} MD step = 392100 step time: 00:00:00.413447 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:32:45,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 49.322 -33830 5405.7 -39236 -39236 0.00021906 0.00020954 0.00033335 5.8071e+05 2024-05-10 03:33:17,181 INFO [main.py:798]
{rank 0/128} MD step = 392200 step time: 00:00:00.388611 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:33:30,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 49.486 -33732 5423.7 -39156 -39156 0.00015239 7.6195e-05 0.00036193 5.8087e+05 2024-05-10 03:34:02,360 INFO [main.py:798]
{rank 0/128} MD step = 392300 step time: 00:00:00.309449 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:34:27,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 50.194 -33667 5501.3 -39168 -39168 0.00022858 0.00013334 0.00030478 5.8105e+05 2024-05-10 03:34:56,920 INFO [main.py:798]
{rank 0/128} MD step = 392400 step time: 00:00:00.358971 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:35:18,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 49.562 -33865 5432.1 -39297 -39297 0.00025716 0.00013334 0.00043812 5.8117e+05 2024-05-10 03:35:53,804 INFO [main.py:798]
{rank 0/128} MD step = 392500 step time: 00:00:00.421265 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:36:07,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 48.864 -33793 5355.5 -39149 -39149 0.00028573 0.00012858 0.00034288 5.8136e+05 2024-05-10 03:36:39,834 INFO [main.py:798]
{rank 0/128} MD step = 392600 step time: 00:00:00.342013 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:36:52,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 50.404 -33741 5524.3 -39265 -39265 0.00013334 0.00024763 0.00028573 5.8149e+05 2024-05-10 03:37:26,758 INFO [main.py:798]
{rank 0/128} MD step = 392700 step time: 00:00:00.301405 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:37:42,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 50.204 -33672 5502.4 -39174 -39174 0.00022858 0.00024763 0.00041907 5.8166e+05 2024-05-10 03:38:17,058 INFO [main.py:798]
{rank 0/128} MD step = 392800 step time: 00:00:00.369515 Performance: 32.854 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:38:32,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 49.956 -33719 5475.3 -39195 -39195 0.00027621 -0.0001762 0.00036193 5.8179e+05 2024-05-10 03:39:08,190 INFO [main.py:798]
{rank 0/128} MD step = 392900 step time: 00:00:00.360030 Performance: 32.854 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:39:34,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 49.641 -33760 5440.7 -39201 -39201 0.00038097 0.00014287 0.00017144 5.8196e+05 2024-05-10 03:40:06,633 INFO [main.py:798]
{rank 0/128} MD step = 393000 step time: 00:00:00.426254 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:40:20,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 49.369 -33817 5410.9 -39228 -39228 0.0002524 0.00018096 0.00034288 5.8213e+05 2024-05-10 03:40:53,038 INFO [main.py:798]
{rank 0/128} MD step = 393100 step time: 00:00:00.398704 Performance: 32.854 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-10 03:41:04,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 50.526 -33655 5537.7 -39193 -39193 0.00032383 0.00034288 0.00033335 5.8227e+05 2024-05-10 03:41:39,471 INFO [main.py:798]
{rank 0/128} MD step = 393200 step time: 00:00:00.332899 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:41:50,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 49.195 -33918 5391.8 -39310 -39310 0.00026668 5.7146e-05 0.00028573 5.8242e+05 2024-05-10 03:42:25,672 INFO [main.py:798]
{rank 0/128} MD step = 393300 step time: 00:00:00.325517 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:42:38,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 49.366 -33790 5410.6 -39201 -39201 0.00024763 9.5243e-05 0.00045717 5.8259e+05 2024-05-10 03:43:13,849 INFO [main.py:798]
{rank 0/128} MD step = 393400 step time: 00:00:00.404692 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:43:25,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 49.751 -33747 5452.8 -39200 -39200 0.00032383 9.5243e-05 0.00052384 5.8275e+05 2024-05-10 03:43:59,652 INFO [main.py:798]
{rank 0/128} MD step = 393500 step time: 00:00:00.431684 Performance: 32.858 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-10 03:44:15,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 50.696 -33770 5556.4 -39327 -39327 0.00020954 0.00019049 0.00030954 5.8288e+05 2024-05-10 03:44:47,552 INFO [main.py:798]
{rank 0/128} MD step = 393600 step time: 00:00:00.339505 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:45:01,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 49.72 -33780 5449.3 -39229 -39229 0.00028573 0.00026668 0.00030478 5.8305e+05 2024-05-10 03:45:34,031 INFO [main.py:798]
{rank 0/128} MD step = 393700 step time: 00:00:00.392431 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:45:46,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 50.184 -33681 5500.3 -39182 -39182 0.00026668 0.00017144 0.00040955 5.8319e+05 2024-05-10 03:46:20,057 INFO [main.py:798]
{rank 0/128} MD step = 393800 step time: 00:00:00.335629 Performance: 32.860 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:46:33,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 49.698 -33720 5447 -39167 -39167 0.00018096 -0.00011429 0.00046669 5.8334e+05 2024-05-10 03:47:10,394 INFO [main.py:798]
{rank 0/128} MD step = 393900 step time: 00:00:00.292730 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:47:25,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 50.961 -33635 5585.4 -39220 -39220 0.00020001 -0.00027621 0.00057146 5.8351e+05 2024-05-10 03:47:56,170 INFO [main.py:798]
{rank 0/128} MD step = 394000 step time: 00:00:00.255904 Performance: 32.862 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:48:15,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 49.943 -33768 5473.9 -39242 -39242 0.00037145 9.5243e-06 0.00037621 5.8365e+05 2024-05-10 03:48:50,354 INFO [main.py:798]
{rank 0/128} MD step = 394100 step time: 00:00:00.311061 Performance: 32.862 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:49:03,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 49.91 -33720 5470.2 -39190 -39190 0.00020954 0.00017144 0.00037145 5.8382e+05 2024-05-10 03:49:38,368 INFO [main.py:798]
{rank 0/128} MD step = 394200 step time: 00:00:00.291054 Performance: 32.862 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:49:53,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 49.303 -33842 5403.7 -39245 -39245 0.00028573 0.00014287 0.00025716 5.8397e+05 2024-05-10 03:50:27,988 INFO [main.py:798]
{rank 0/128} MD step = 394300 step time: 00:00:00.379176 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:50:41,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 50.02 -33707 5482.2 -39189 -39189 0.00033811 0.00022858 0.00024049 5.8411e+05 2024-05-10 03:51:17,272 INFO [main.py:798]
{rank 0/128} MD step = 394400 step time: 00:00:00.334511 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:51:31,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 50.307 -33667 5513.7 -39181 -39181 0.00036193 0.00026668 0.00036193 5.8427e+05 2024-05-10 03:52:07,691 INFO [main.py:798]
{rank 0/128} MD step = 394500 step time: 00:00:00.332831 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:52:20,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 50.588 -33587 5544.5 -39132 -39132 0.00036193 0.00011429 0.00045717 5.8443e+05 2024-05-10 03:52:55,806 INFO [main.py:798]
{rank 0/128} MD step = 394600 step time: 00:00:00.329396 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:53:09,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 50.213 -33737 5503.4 -39241 -39241 0.00022858 -9.5243e-06 0.00040002 5.8456e+05 2024-05-10 03:53:46,386 INFO [main.py:798]
{rank 0/128} MD step = 394700 step time: 00:00:00.315095 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:54:01,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 49.508 -33808 5426.1 -39234 -39234 0.00018096 0.00015239 0.00033335 5.8471e+05 2024-05-10 03:54:37,198 INFO [main.py:798]
{rank 0/128} MD step = 394800 step time: 00:00:00.316492 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:54:52,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 50.158 -33702 5497.4 -39200 -39200 0.00030002 0.00015239 0.00040002 5.8487e+05 2024-05-10 03:55:29,159 INFO [main.py:798]
{rank 0/128} MD step = 394900 step time: 00:00:00.300612 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:55:56,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 49.915 -33726 5470.7 -39197 -39197 0.00024763 1.4287e-05 0.00022858 5.8503e+05 2024-05-10 03:56:32,247 INFO [main.py:798]
{rank 0/128} MD step = 395000 step time: 00:00:00.337297 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:56:45,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 50.074 -33683 5488.1 -39171 -39171 0.00026668 0.00010477 0.00036193 5.8518e+05 2024-05-10 03:57:23,074 INFO [main.py:798]
{rank 0/128} MD step = 395100 step time: 00:00:00.348570 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:57:37,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 50.229 -33630 5505.2 -39135 -39135 0.00030478 0.00025716 0.00036193 5.8532e+05 2024-05-10 03:58:14,073 INFO [main.py:798]
{rank 0/128} MD step = 395200 step time: 00:00:00.361517 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:58:27,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 49.712 -33817 5448.5 -39266 -39266 0.00023811 -3.8097e-05 0.00037145 5.8546e+05 2024-05-10 03:59:03,939 INFO [main.py:798]
{rank 0/128} MD step = 395300 step time: 00:00:00.372503 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 03:59:19,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 50.272 -33655 5509.8 -39165 -39165 0.00022858 7.6195e-05 0.00038097 5.8563e+05 2024-05-10 03:59:56,971 INFO [main.py:798]
{rank 0/128} MD step = 395400 step time: 00:00:00.395419 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:00:16,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 51.013 -33709 5591.1 -39301 -39301 0.00034288 0.00022858 0.00049527 5.8578e+05 2024-05-10 04:00:53,584 INFO [main.py:798]
{rank 0/128} MD step = 395500 step time: 00:00:00.420892 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:01:08,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 50.045 -33820 5485 -39305 -39305 0.00022858 0.00020477 0.00038097 5.8591e+05 2024-05-10 04:01:43,972 INFO [main.py:798]
{rank 0/128} MD step = 395600 step time: 00:00:00.398157 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:02:01,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 49.79 -33787 5457 -39244 -39244 0.00030478 0.00011429 0.00040002 5.861e+05 2024-05-10 04:02:35,616 INFO [main.py:798]
{rank 0/128} MD step = 395700 step time: 00:00:00.296252 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:02:51,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 49.527 -33815 5428.3 -39243 -39243 0.00024763 0 0.0003524 5.8624e+05 2024-05-10 04:03:26,855 INFO [main.py:798]
{rank 0/128} MD step = 395800 step time: 00:00:00.296455 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:04:08,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 50.671 -33607 5553.7 -39160 -39160 0.00026668 9.5243e-05 0.00024763 5.8641e+05 2024-05-10 04:04:40,235 INFO [main.py:798]
{rank 0/128} MD step = 395900 step time: 00:00:00.272577 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:04:55,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 49.27 -33755 5400 -39155 -39155 0.00028573 0.00015239 0.00032383 5.8655e+05 2024-05-10 04:05:27,772 INFO [main.py:798]
{rank 0/128} MD step = 396000 step time: 00:00:00.310793 Performance: 32.862 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:05:41,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 50.228 -33756 5505 -39261 -39261 0.00024763 0.00019049 0.00029525 5.8671e+05 2024-05-10 04:06:14,854 INFO [main.py:798]
{rank 0/128} MD step = 396100 step time: 00:00:00.308689 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:06:29,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 49.598 -33934 5436 -39370 -39370 0.00014763 0.00022858 0.00032383 5.8684e+05 2024-05-10 04:07:01,804 INFO [main.py:798]
{rank 0/128} MD step = 396200 step time: 00:00:00.271381 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:07:15,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 49.822 -33667 5460.5 -39127 -39127 0.00019049 -0.00015239 0.00034288 5.8702e+05 2024-05-10 04:07:53,954 INFO [main.py:798]
{rank 0/128} MD step = 396300 step time: 00:00:00.298089 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:08:10,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 50.525 -33728 5537.6 -39266 -39266 0.00026668 8.3338e-05 0.00047622 5.8719e+05 2024-05-10 04:08:45,648 INFO [main.py:798]
{rank 0/128} MD step = 396400 step time: 00:00:00.278938 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:08:58,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 49.759 -33773 5453.7 -39227 -39227 0.00026668 0.00010477 0.0002643 5.8735e+05 2024-05-10 04:09:32,958 INFO [main.py:798]
{rank 0/128} MD step = 396500 step time: 00:00:00.317315 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:09:47,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 49.491 -33827 5424.3 -39251 -39251 0.00033335 5.7146e-05 0.00029525 5.8751e+05 2024-05-10 04:10:21,660 INFO [main.py:798]
{rank 0/128} MD step = 396600 step time: 00:00:00.306731 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:10:36,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 50.205 -33688 5502.5 -39191 -39191 0.00022858 0.00011905 0.00046669 5.877e+05 2024-05-10 04:11:11,169 INFO [main.py:798]
{rank 0/128} MD step = 396700 step time: 00:00:00.295893 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:11:26,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 50.099 -33715 5490.9 -39206 -39206 0.00032383 9.5243e-05 0.00023335 5.8784e+05 2024-05-10 04:12:00,216 INFO [main.py:798]
{rank 0/128} MD step = 396800 step time: 00:00:00.330272 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:12:15,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 49.686 -33724 5445.6 -39170 -39170 0.00026668 0.00012858 0.0003905 5.8801e+05 2024-05-10 04:12:47,501 INFO [main.py:798]
{rank 0/128} MD step = 396900 step time: 00:00:00.342057 Performance: 32.867 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:13:04,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 48.966 -33903 5366.7 -39270 -39270 0.00024763 8.5719e-05 0.00038097 5.8813e+05 2024-05-10 04:13:41,103 INFO [main.py:798]
{rank 0/128} MD step = 397000 step time: 00:00:00.342456 Performance: 32.867 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:13:53,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 50.303 -33769 5513.3 -39283 -39283 0.00022858 0.00018096 0.00034288 5.8828e+05 2024-05-10 04:14:28,747 INFO [main.py:798]
{rank 0/128} MD step = 397100 step time: 00:00:00.253683 Performance: 32.868 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:14:43,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 49.723 -33810 5449.7 -39260 -39260 0.00022858 0.00010477 0.00037145 5.8845e+05 2024-05-10 04:15:19,693 INFO [main.py:798]
{rank 0/128} MD step = 397200 step time: 00:00:00.346464 Performance: 32.868 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:15:35,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 50.462 -33642 5530.7 -39173 -39173 0.00022858 0.00015715 0.00024763 5.8862e+05 2024-05-10 04:16:12,148 INFO [main.py:798]
{rank 0/128} MD step = 397300 step time: 00:00:00.333591 Performance: 32.868 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:16:21,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 49.684 -33837 5445.4 -39282 -39282 0.00022858 0.00010953 0.00025716 5.8877e+05 2024-05-10 04:16:58,429 INFO [main.py:798]
{rank 0/128} MD step = 397400 step time: 00:00:00.338952 Performance: 32.869 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:17:10,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 49.828 -33739 5461.2 -39200 -39200 0.00014287 -8.5719e-05 0.00028573 5.8896e+05 2024-05-10 04:17:39,870 INFO [main.py:798]
{rank 0/128} MD step = 397500 step time: 00:00:00.265305 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:17:55,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 49.797 -33775 5457.8 -39233 -39233 0.00010477 1.9049e-05 0.00032383 5.8911e+05 2024-05-10 04:18:31,667 INFO [main.py:798]
{rank 0/128} MD step = 397600 step time: 00:00:00.313783 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:18:46,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 49.666 -33730 5443.5 -39174 -39174 0.00015239 0.00015239 0.00030478 5.893e+05 2024-05-10 04:19:19,432 INFO [main.py:798]
{rank 0/128} MD step = 397700 step time: 00:00:00.353792 Performance: 32.872 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:19:32,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 49.791 -33688 5457.1 -39145 -39145 9.5243e-06 -0.00014287 0.00023811 5.8946e+05 2024-05-10 04:20:09,227 INFO [main.py:798]
{rank 0/128} MD step = 397800 step time: 00:00:00.319677 Performance: 32.872 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:20:32,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 50.092 -33723 5490.2 -39213 -39213 0.00022858 3.8097e-05 0.00022858 5.896e+05 2024-05-10 04:21:07,038 INFO [main.py:798]
{rank 0/128} MD step = 397900 step time: 00:00:00.309522 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:21:21,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 50.156 -33725 5497.1 -39223 -39223 0.00022382 0.00015239 0.00034288 5.8978e+05 2024-05-10 04:21:56,738 INFO [main.py:798]
{rank 0/128} MD step = 398000 step time: 00:00:00.364996 Performance: 32.872 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:22:13,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 49.66 -33717 5442.8 -39160 -39160 0.00024763 9.5243e-05 0.00031907 5.8994e+05 2024-05-10 04:22:44,075 INFO [main.py:798]
{rank 0/128} MD step = 398100 step time: 00:00:00.320293 Performance: 32.873 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:22:57,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 49.412 -33715 5415.6 -39131 -39131 0.00030478 0.00024763 0.0002143 5.9009e+05 2024-05-10 04:23:31,068 INFO [main.py:798]
{rank 0/128} MD step = 398200 step time: 00:00:00.321325 Performance: 32.873 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:23:45,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 50.506 -33549 5535.5 -39084 -39084 0.00034288 0.00011429 0.00018572 5.9026e+05 2024-05-10 04:24:21,535 INFO [main.py:798]
{rank 0/128} MD step = 398300 step time: 00:00:00.369489 Performance: 32.874 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:24:37,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 50.025 -33713 5482.8 -39196 -39196 0.00026668 0.00014287 0.00017144 5.9036e+05 2024-05-10 04:25:11,434 INFO [main.py:798]
{rank 0/128} MD step = 398400 step time: 00:00:00.384351 Performance: 32.874 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-10 04:25:23,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 50.53 -33588 5538.2 -39126 -39126 0.00026668 0.0002524 0.00043812 5.9052e+05 2024-05-10 04:25:57,022 INFO [main.py:798]
{rank 0/128} MD step = 398500 step time: 00:00:00.348974 Performance: 32.875 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:26:11,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 50.134 -33618 5494.7 -39112 -39112 0.00034288 0.00015239 0.00026668 5.907e+05 2024-05-10 04:26:45,880 INFO [main.py:798]
{rank 0/128} MD step = 398600 step time: 00:00:00.356346 Performance: 32.876 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:26:58,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 49.609 -33696 5437.2 -39133 -39133 0.00025716 6.667e-05 0.0003524 5.9084e+05 2024-05-10 04:27:32,027 INFO [main.py:798]
{rank 0/128} MD step = 398700 step time: 00:00:00.338427 Performance: 32.877 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:27:54,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 49.527 -33657 5428.2 -39086 -39086 0.00022858 0.00012382 0.00026668 5.91e+05 2024-05-10 04:28:31,617 INFO [main.py:798]
{rank 0/128} MD step = 398800 step time: 00:00:00.368334 Performance: 32.876 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:28:44,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 49.993 -33748 5479.3 -39227 -39227 0.00022858 7.6195e-05 0.00030478 5.9113e+05 2024-05-10 04:29:17,550 INFO [main.py:798]
{rank 0/128} MD step = 398900 step time: 00:00:00.384766 Performance: 32.877 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:29:29,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 49.905 -33668 5469.6 -39138 -39138 0.00028573 0.00021906 0.0003905 5.9133e+05 2024-05-10 04:30:03,667 INFO [main.py:798]
{rank 0/128} MD step = 399000 step time: 00:00:00.381839 Performance: 32.878 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:30:24,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 50.328 -33813 5516 -39329 -39329 0.00022858 0.00019049 0.00034764 5.9144e+05 2024-05-10 04:30:55,880 INFO [main.py:798]
{rank 0/128} MD step = 399100 step time: 00:00:00.378133 Performance: 32.878 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:31:09,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 50.686 -33626 5555.3 -39182 -39182 0.00024763 3.8097e-05 0.00028573 5.9162e+05 2024-05-10 04:31:42,347 INFO [main.py:798]
{rank 0/128} MD step = 399200 step time: 00:00:00.377439 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:31:58,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 50.181 -33752 5499.9 -39251 -39251 0.00022858 0.00015239 0.00038097 5.9175e+05 2024-05-10 04:32:34,192 INFO [main.py:798]
{rank 0/128} MD step = 399300 step time: 00:00:00.454065 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:32:45,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 49.614 -33745 5437.7 -39182 -39182 0.00026668 -7.3814e-05 0.0003905 5.9191e+05 2024-05-10 04:33:18,102 INFO [main.py:798]
{rank 0/128} MD step = 399400 step time: 00:00:00.333425 Performance: 32.880 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:33:31,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 50.266 -33693 5509.2 -39202 -39202 0.00028573 0.00016191 0.00022858 5.9206e+05 2024-05-10 04:34:04,035 INFO [main.py:798]
{rank 0/128} MD step = 399500 step time: 00:00:00.395821 Performance: 32.881 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:34:16,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 49.844 -33793 5463 -39256 -39256 0.00026668 0.00028573 0.00047622 5.9222e+05 2024-05-10 04:34:50,047 INFO [main.py:798]
{rank 0/128} MD step = 399600 step time: 00:00:00.333351 Performance: 32.882 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:35:04,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 49.75 -33653 5452.7 -39106 -39106 0.00020954 1.9049e-05 0.00041907 5.924e+05 2024-05-10 04:35:38,014 INFO [main.py:798]
{rank 0/128} MD step = 399700 step time: 00:00:00.332775 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:35:52,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 50.199 -33707 5501.9 -39208 -39208 0.00026668 -5.7146e-05 0.00024763 5.9253e+05 2024-05-10 04:36:29,547 INFO [main.py:798]
{rank 0/128} MD step = 399800 step time: 00:00:00.391753 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:36:43,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 50.782 -33500 5565.7 -39066 -39066 0.00033811 7.6195e-05 0.00019049 5.927e+05 2024-05-10 04:37:19,683 INFO [main.py:798]
{rank 0/128} MD step = 399900 step time: 00:00:00.324007 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:37:39,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 49.816 -33761 5459.9 -39221 -39221 0.0003143 0.00022858 0.00028573 5.928e+05 2024-05-10 04:38:15,308 INFO [main.py:798]
{rank 0/128} MD step = 400000 step time: 00:00:00.353140 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:38:33,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 50.536 -33680 5538.8 -39219 -39219 0.00024287 0.00015239 0.00021906 5.9296e+05 2024-05-10 04:39:04,576 INFO [main.py:798]
{rank 0/128} MD step = 400100 step time: 00:00:00.319288 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:39:19,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 50.288 -33738 5511.6 -39249 -39249 0.00020954 -4.7622e-05 0.00020954 5.9311e+05 2024-05-10 04:40:00,935 INFO [main.py:798]
{rank 0/128} MD step = 400200 step time: 00:00:00.369053 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:40:15,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 50.318 -33724 5514.9 -39239 -39239 0.00021906 0.00021906 0.00034288 5.9327e+05 2024-05-10 04:40:52,540 INFO [main.py:798]
{rank 0/128} MD step = 400300 step time: 00:00:00.401716 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:41:02,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 49.929 -33669 5472.3 -39141 -39141 0.00011429 0.00015239 0.00022858 5.9343e+05 2024-05-10 04:41:42,388 INFO [main.py:798]
{rank 0/128} MD step = 400400 step time: 00:00:00.383467 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:42:02,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 50.572 -33659 5542.8 -39202 -39202 0.00017144 9.5243e-06 0.00036193 5.9358e+05 2024-05-10 04:42:39,644 INFO [main.py:798]
{rank 0/128} MD step = 400500 step time: 00:00:00.337257 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:42:58,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 50.005 -33753 5480.6 -39234 -39234 0.00040002 3.8097e-05 0.00024763 5.9376e+05 2024-05-10 04:43:30,726 INFO [main.py:798]
{rank 0/128} MD step = 400600 step time: 00:00:00.350943 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:43:45,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 50.144 -33639 5495.8 -39135 -39135 0.00024763 -7.6195e-05 0.00026668 5.9391e+05 2024-05-10 04:44:18,082 INFO [main.py:798]
{rank 0/128} MD step = 400700 step time: 00:00:00.289754 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:44:43,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 50.676 -33742 5554.2 -39296 -39296 0.00026192 -3.8097e-05 0.00041907 5.9407e+05 2024-05-10 04:45:18,103 INFO [main.py:798]
{rank 0/128} MD step = 400800 step time: 00:00:00.351781 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:45:31,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 50.47 -33725 5531.6 -39256 -39256 0.00020001 -0.00011429 0.00015239 5.9424e+05 2024-05-10 04:46:08,341 INFO [main.py:798]
{rank 0/128} MD step = 400900 step time: 00:00:00.329548 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:46:21,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 50.007 -33750 5480.8 -39230 -39230 0.00028573 7.6195e-05 0.00040955 5.9441e+05 2024-05-10 04:46:58,073 INFO [main.py:798]
{rank 0/128} MD step = 401000 step time: 00:00:00.332489 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:47:10,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 49.716 -33810 5449 -39259 -39259 0.00028573 -4.7622e-06 0.00028573 5.9453e+05 2024-05-10 04:47:44,249 INFO [main.py:798]
{rank 0/128} MD step = 401100 step time: 00:00:00.357065 Performance: 32.885 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:47:56,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 49.715 -33713 5448.9 -39161 -39161 0.00025716 0.00019049 0.00028573 5.9471e+05 2024-05-10 04:48:29,285 INFO [main.py:798]
{rank 0/128} MD step = 401200 step time: 00:00:00.381520 Performance: 32.886 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:48:42,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 49.56 -33745 5431.8 -39177 -39177 0.00022858 0.00019049 0.00037621 5.9486e+05 2024-05-10 04:49:11,861 INFO [main.py:798]
{rank 0/128} MD step = 401300 step time: 00:00:00.300082 Performance: 32.887 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:49:24,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 50.719 -33767 5558.8 -39326 -39326 0.00028097 0.00019049 0.00038097 5.95e+05 2024-05-10 04:50:00,974 INFO [main.py:798]
{rank 0/128} MD step = 401400 step time: 00:00:00.342778 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:50:16,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 49.937 -33784 5473.2 -39257 -39257 0.00038097 0.00015239 0.00033335 5.952e+05 2024-05-10 04:50:51,097 INFO [main.py:798]
{rank 0/128} MD step = 401500 step time: 00:00:00.363588 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:51:05,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 50.05 -33592 5485.5 -39077 -39077 0.0003143 0.00013334 0.00036193 5.9535e+05 2024-05-10 04:51:43,752 INFO [main.py:798]
{rank 0/128} MD step = 401600 step time: 00:00:00.392495 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:52:00,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 49.655 -33826 5442.2 -39268 -39268 0.00026668 0.00010477 0.0004286 5.9548e+05 2024-05-10 04:52:36,278 INFO [main.py:798]
{rank 0/128} MD step = 401700 step time: 00:00:00.399651 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:52:51,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 49.556 -33864 5431.4 -39295 -39295 0.00017144 8.5719e-05 0.00030478 5.9564e+05 2024-05-10 04:53:23,197 INFO [main.py:798]
{rank 0/128} MD step = 401800 step time: 00:00:00.374777 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:53:36,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 50.456 -33680 5530 -39210 -39210 0.00022858 6.667e-05 0.00034288 5.958e+05 2024-05-10 04:54:13,051 INFO [main.py:798]
{rank 0/128} MD step = 401900 step time: 00:00:00.318409 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:54:30,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 49.954 -33759 5475 -39234 -39234 0.00030478 -3.8097e-05 0.00022858 5.9598e+05 2024-05-10 04:55:04,539 INFO [main.py:798]
{rank 0/128} MD step = 402000 step time: 00:00:00.333123 Performance: 32.890 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:55:18,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 49.619 -33728 5438.3 -39167 -39167 0.00032383 3.8097e-05 0.00048574 5.9615e+05 2024-05-10 04:55:54,691 INFO [main.py:798]
{rank 0/128} MD step = 402100 step time: 00:00:00.349762 Performance: 32.890 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:56:08,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 50.565 -33654 5542 -39196 -39196 5.7146e-05 3.8097e-05 0.00018096 5.9631e+05 2024-05-10 04:56:45,611 INFO [main.py:798]
{rank 0/128} MD step = 402200 step time: 00:00:00.375715 Performance: 32.890 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:56:59,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 49.696 -33695 5446.8 -39142 -39142 0.00027144 0.00024763 0.00041907 5.9647e+05 2024-05-10 04:57:36,366 INFO [main.py:798]
{rank 0/128} MD step = 402300 step time: 00:00:00.371231 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:57:51,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 50.005 -33755 5480.6 -39235 -39235 0.00032383 7.6195e-05 0.00028573 5.9661e+05 2024-05-10 04:58:29,494 INFO [main.py:798]
{rank 0/128} MD step = 402400 step time: 00:00:00.395188 Performance: 32.890 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:58:43,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 49.955 -33844 5475.2 -39319 -39319 0.00020001 0.00017144 0.0003143 5.9674e+05 2024-05-10 04:59:18,947 INFO [main.py:798]
{rank 0/128} MD step = 402500 step time: 00:00:00.407855 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 04:59:33,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 50.063 -33664 5487 -39151 -39151 0.00027621 0.00019049 0.00022858 5.9695e+05 2024-05-10 05:00:04,167 INFO [main.py:798]
{rank 0/128} MD step = 402600 step time: 00:00:00.343479 Performance: 32.892 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-10 05:00:18,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 50.132 -33800 5494.6 -39295 -39295 0.00024763 0.00026668 0.0004286 5.9707e+05 2024-05-10 05:00:51,044 INFO [main.py:798]
{rank 0/128} MD step = 402700 step time: 00:00:00.345066 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:01:04,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 49.737 -33728 5451.2 -39179 -39179 0.00028573 0.00011429 0.0003524 5.9725e+05 2024-05-10 05:01:39,528 INFO [main.py:798]
{rank 0/128} MD step = 402800 step time: 00:00:00.355644 Performance: 32.894 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:01:52,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 50.754 -33664 5562.7 -39227 -39227 0.00038097 0.00024763 0.00038097 5.9741e+05 2024-05-10 05:02:26,532 INFO [main.py:798]
{rank 0/128} MD step = 402900 step time: 00:00:00.365979 Performance: 32.894 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:02:40,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 51.249 -33669 5617 -39286 -39286 0.00028573 0 0.00022858 5.9755e+05 2024-05-10 05:03:14,244 INFO [main.py:798]
{rank 0/128} MD step = 403000 step time: 00:00:00.385091 Performance: 32.895 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:03:32,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 50.06 -33670 5486.6 -39157 -39157 0.00028573 0.00013334 0.00030478 5.9769e+05 2024-05-10 05:04:01,304 INFO [main.py:798]
{rank 0/128} MD step = 403100 step time: 00:00:00.305981 Performance: 32.896 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:04:16,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 49.604 -33695 5436.7 -39132 -39132 0.00019049 -9.5243e-05 0.00023811 5.9785e+05 2024-05-10 05:04:52,732 INFO [main.py:798]
{rank 0/128} MD step = 403200 step time: 00:00:00.268250 Performance: 32.896 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:05:06,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 50.668 -33600 5553.2 -39153 -39153 0.00015239 0.00024763 0.00020477 5.98e+05 2024-05-10 05:05:39,162 INFO [main.py:798]
{rank 0/128} MD step = 403300 step time: 00:00:00.324693 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:06:09,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 49.661 -33727 5442.9 -39169 -39169 0.00015239 0.0001381 0.00030478 5.9816e+05 2024-05-10 05:06:42,996 INFO [main.py:798]
{rank 0/128} MD step = 403400 step time: 00:00:00.399350 Performance: 32.895 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:06:57,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 50.124 -33738 5493.6 -39232 -39232 0.00032383 0.00010477 0.00026668 5.9831e+05 2024-05-10 05:07:29,268 INFO [main.py:798]
{rank 0/128} MD step = 403500 step time: 00:00:00.337475 Performance: 32.896 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:07:43,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 49.46 -33822 5420.9 -39243 -39243 0.00018096 0.00020477 0.00040955 5.9846e+05 2024-05-10 05:08:18,880 INFO [main.py:798]
{rank 0/128} MD step = 403600 step time: 00:00:00.323404 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:08:33,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 50.09 -33675 5489.9 -39165 -39165 0.00023811 0.0001381 0.00026668 5.986e+05 2024-05-10 05:09:06,769 INFO [main.py:798]
{rank 0/128} MD step = 403700 step time: 00:00:00.304481 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:09:27,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 49.879 -33842 5466.8 -39308 -39308 0.00023811 0.00019049 0.00026668 5.9873e+05 2024-05-10 05:09:57,788 INFO [main.py:798]
{rank 0/128} MD step = 403800 step time: 00:00:00.330312 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:10:11,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 50.296 -33566 5512.5 -39079 -39079 0.00026668 0.00013334 0.00010001 5.9892e+05 2024-05-10 05:10:42,644 INFO [main.py:798]
{rank 0/128} MD step = 403900 step time: 00:00:00.286879 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:11:03,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 49.53 -33776 5428.6 -39205 -39205 0.00030478 0.00015239 0.00043336 5.9905e+05 2024-05-10 05:11:35,835 INFO [main.py:798]
{rank 0/128} MD step = 404000 step time: 00:00:00.331532 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:11:49,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 50.241 -33764 5506.5 -39270 -39270 0.00027621 0.00023811 0.00044764 5.9919e+05 2024-05-10 05:12:26,057 INFO [main.py:798]
{rank 0/128} MD step = 404100 step time: 00:00:00.329936 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:12:39,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 49.799 -33947 5458.1 -39405 -39405 0.00030478 0 0.00034288 5.9934e+05 2024-05-10 05:13:18,052 INFO [main.py:798]
{rank 0/128} MD step = 404200 step time: 00:00:00.319329 Performance: 32.899 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:13:36,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 49.652 -33824 5442 -39266 -39266 0.00026668 -9.5243e-05 0.00034288 5.995e+05 2024-05-10 05:14:15,367 INFO [main.py:798]
{rank 0/128} MD step = 404300 step time: 00:00:00.293651 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:14:30,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 49.122 -33947 5383.8 -39331 -39331 0.00030478 -0.00015239 0.00032383 5.9967e+05 2024-05-10 05:15:05,242 INFO [main.py:798]
{rank 0/128} MD step = 404400 step time: 00:00:00.333051 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:15:35,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 49.947 -33698 5474.2 -39172 -39172 0.00036193 3.8097e-05 0.00036193 5.9983e+05 2024-05-10 05:16:09,542 INFO [main.py:798]
{rank 0/128} MD step = 404500 step time: 00:00:00.398184 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:16:26,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 49.948 -33772 5474.3 -39246 -39246 0.00030478 8.5719e-05 0.00032383 5.9996e+05 2024-05-10 05:17:01,407 INFO [main.py:798]
{rank 0/128} MD step = 404600 step time: 00:00:00.375673 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:17:13,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 50.405 -33756 5524.4 -39280 -39280 0.00024763 2.8573e-05 0.00053336 6.0012e+05 2024-05-10 05:17:50,060 INFO [main.py:798]
{rank 0/128} MD step = 404700 step time: 00:00:00.391819 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:18:02,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 49.834 -33766 5461.9 -39228 -39228 0.00034288 0.00017144 0.0003905 6.0028e+05 2024-05-10 05:18:39,959 INFO [main.py:798]
{rank 0/128} MD step = 404800 step time: 00:00:00.407013 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:19:05,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 50.676 -33697 5554.2 -39251 -39251 0.00030478 0.00017144 0.00047622 6.0041e+05 2024-05-10 05:19:41,413 INFO [main.py:798]
{rank 0/128} MD step = 404900 step time: 00:00:00.350912 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:19:55,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 49.941 -33816 5473.6 -39290 -39290 0.00020954 0.00013334 0.00024763 6.0057e+05 2024-05-10 05:20:34,169 INFO [main.py:798]
{rank 0/128} MD step = 405000 step time: 00:00:00.370759 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:20:45,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 50.162 -33772 5497.9 -39270 -39270 0.00026668 3.8097e-05 0.00027621 6.0075e+05 2024-05-10 05:21:18,513 INFO [main.py:798]
{rank 0/128} MD step = 405100 step time: 00:00:00.372773 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:21:33,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 49.388 -33838 5413 -39251 -39251 0.00032383 0 0.00034288 6.0087e+05 2024-05-10 05:22:11,012 INFO [main.py:798]
{rank 0/128} MD step = 405200 step time: 00:00:00.374658 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:22:24,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 50.345 -33650 5517.8 -39168 -39168 0.00028573 9.5243e-06 0.00026668 6.0104e+05 2024-05-10 05:22:56,874 INFO [main.py:798]
{rank 0/128} MD step = 405300 step time: 00:00:00.347539 Performance: 32.899 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-10 05:23:05,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 49.72 -33733 5449.4 -39183 -39183 0.00029525 -1.9049e-05 0.00032383 6.0117e+05 2024-05-10 05:23:44,335 INFO [main.py:798]
{rank 0/128} MD step = 405400 step time: 00:00:00.340088 Performance: 32.900 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:24:00,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 50.349 -33664 5518.3 -39183 -39183 0.00022858 0.00022858 0.00032383 6.0133e+05 2024-05-10 05:24:36,819 INFO [main.py:798]
{rank 0/128} MD step = 405500 step time: 00:00:00.401424 Performance: 32.900 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:24:53,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 49.392 -33807 5413.4 -39221 -39221 0.00028573 0.00013334 0.00041907 6.0148e+05 2024-05-10 05:25:27,267 INFO [main.py:798]
{rank 0/128} MD step = 405600 step time: 00:00:00.369733 Performance: 32.900 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:25:41,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 49.804 -33668 5458.5 -39127 -39127 0.00025716 7.6195e-05 0.00044288 6.0167e+05 2024-05-10 05:26:15,837 INFO [main.py:798]
{rank 0/128} MD step = 405700 step time: 00:00:00.381481 Performance: 32.901 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:26:30,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 49.721 -33694 5449.5 -39143 -39143 0.00030478 0.00013334 0.00030478 6.0182e+05 2024-05-10 05:27:01,806 INFO [main.py:798]
{rank 0/128} MD step = 405800 step time: 00:00:00.361738 Performance: 32.902 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:27:19,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 49.94 -33787 5473.5 -39261 -39261 0.0001762 0.00012382 0.00024287 6.0198e+05 2024-05-10 05:27:51,405 INFO [main.py:798]
{rank 0/128} MD step = 405900 step time: 00:00:00.312450 Performance: 32.902 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:28:07,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 49.974 -33786 5477.2 -39263 -39263 0.00028573 -9.5243e-05 0.00037383 6.0213e+05 2024-05-10 05:28:37,663 INFO [main.py:798]
{rank 0/128} MD step = 406000 step time: 00:00:00.348840 Performance: 32.903 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:28:55,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 49.458 -33808 5420.7 -39228 -39228 0.00017144 2.8573e-05 0.00028573 6.023e+05 2024-05-10 05:29:27,345 INFO [main.py:798]
{rank 0/128} MD step = 406100 step time: 00:00:00.361787 Performance: 32.904 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:29:43,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 50.056 -33715 5486.2 -39201 -39201 0.00022858 0.00017144 0.00026668 6.0243e+05 2024-05-10 05:30:18,139 INFO [main.py:798]
{rank 0/128} MD step = 406200 step time: 00:00:00.315326 Performance: 32.904 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:30:31,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 49.788 -33726 5456.8 -39183 -39183 0.00021906 0.00022858 0.00041907 6.0258e+05 2024-05-10 05:31:07,762 INFO [main.py:798]
{rank 0/128} MD step = 406300 step time: 00:00:00.389911 Performance: 32.904 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:31:21,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 50.089 -33679 5489.8 -39169 -39169 0.00024763 -6.667e-05 0.00027621 6.0275e+05 2024-05-10 05:31:53,202 INFO [main.py:798]
{rank 0/128} MD step = 406400 step time: 00:00:00.290930 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:32:10,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 49.694 -33849 5446.5 -39295 -39295 0.00027621 7.6195e-05 0.00040002 6.0287e+05 2024-05-10 05:32:46,101 INFO [main.py:798]
{rank 0/128} MD step = 406500 step time: 00:00:00.325869 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:33:01,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 49.459 -33836 5420.7 -39257 -39257 0.00020954 0 0.00030478 6.0302e+05 2024-05-10 05:33:32,477 INFO [main.py:798]
{rank 0/128} MD step = 406600 step time: 00:00:00.276716 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:33:45,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 49.82 -33681 5460.4 -39141 -39141 0.00023811 -2.3811e-06 0.00022858 6.0318e+05 2024-05-10 05:34:20,289 INFO [main.py:798]
{rank 0/128} MD step = 406700 step time: 00:00:00.273563 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:34:37,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 50.469 -33665 5531.4 -39196 -39196 0.00021906 0 0.00020954 6.0334e+05 2024-05-10 05:35:13,257 INFO [main.py:798]
{rank 0/128} MD step = 406800 step time: 00:00:00.301305 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:35:33,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 50.013 -33869 5481.5 -39351 -39351 0.00020954 7.6195e-05 0.00024763 6.0347e+05 2024-05-10 05:36:08,600 INFO [main.py:798]
{rank 0/128} MD step = 406900 step time: 00:00:00.308837 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:36:29,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 50.186 -33708 5500.5 -39208 -39208 0.00015239 0 0.00041431 6.0365e+05 2024-05-10 05:37:03,360 INFO [main.py:798]
{rank 0/128} MD step = 407000 step time: 00:00:00.342736 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:37:19,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 50.667 -33661 5553.2 -39214 -39214 0.00015239 0.00019049 0.00047146 6.0381e+05 2024-05-10 05:37:52,901 INFO [main.py:798]
{rank 0/128} MD step = 407100 step time: 00:00:00.326160 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:38:07,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 50.272 -33555 5509.9 -39065 -39065 0.00022858 -7.3814e-05 0.00034288 6.0399e+05 2024-05-10 05:38:42,567 INFO [main.py:798]
{rank 0/128} MD step = 407200 step time: 00:00:00.315503 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:38:57,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 50.08 -33731 5488.9 -39220 -39220 0.00032383 0.00017144 0.00038097 6.0413e+05 2024-05-10 05:39:31,652 INFO [main.py:798]
{rank 0/128} MD step = 407300 step time: 00:00:00.361491 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:39:45,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 50.71 -33678 5557.8 -39236 -39236 0.00011429 0 0.00029525 6.0427e+05 2024-05-10 05:40:19,765 INFO [main.py:798]
{rank 0/128} MD step = 407400 step time: 00:00:00.354241 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:40:38,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 49.286 -33838 5401.8 -39240 -39240 0.00028573 1.9049e-05 0.00020954 6.0444e+05 2024-05-10 05:41:15,384 INFO [main.py:798]
{rank 0/128} MD step = 407500 step time: 00:00:00.330816 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:41:28,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 50.22 -33674 5504.1 -39179 -39179 0.00024763 -0.00010477 0.00040955 6.046e+05 2024-05-10 05:42:11,940 INFO [main.py:798]
{rank 0/128} MD step = 407600 step time: 00:00:00.338881 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:42:26,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 50.122 -33699 5493.4 -39192 -39192 0.00024763 7.6195e-05 0.00034288 6.0474e+05 2024-05-10 05:43:01,153 INFO [main.py:798]
{rank 0/128} MD step = 407700 step time: 00:00:00.348601 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:43:27,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 50.77 -33756 5564.4 -39320 -39320 0.00024763 1.4287e-05 0.00026668 6.0489e+05 2024-05-10 05:43:59,042 INFO [main.py:798]
{rank 0/128} MD step = 407800 step time: 00:00:00.341055 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:44:12,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 49.777 -33707 5455.6 -39163 -39163 0.00030478 -7.6195e-05 0.00041907 6.0505e+05 2024-05-10 05:44:48,401 INFO [main.py:798]
{rank 0/128} MD step = 407900 step time: 00:00:00.344557 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:45:02,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 49.589 -33777 5435 -39212 -39212 5.2384e-05 0.00013334 0.00034288 6.0522e+05 2024-05-10 05:45:37,191 INFO [main.py:798]
{rank 0/128} MD step = 408000 step time: 00:00:00.394676 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:45:49,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 49.891 -33795 5468.1 -39263 -39263 0.00020954 0.00020954 0.00048098 6.0537e+05 2024-05-10 05:46:23,803 INFO [main.py:798]
{rank 0/128} MD step = 408100 step time: 00:00:00.378484 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:46:38,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 50.754 -33670 5562.7 -39232 -39232 0.00026668 0.00024763 0.00041907 6.0553e+05 2024-05-10 05:47:11,221 INFO [main.py:798]
{rank 0/128} MD step = 408200 step time: 00:00:00.414356 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:47:35,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 50.167 -33736 5498.3 -39235 -39235 0.00017144 -9.5243e-05 0.00039526 6.0569e+05 2024-05-10 05:48:04,629 INFO [main.py:798]
{rank 0/128} MD step = 408300 step time: 00:00:00.387157 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:48:23,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 50.106 -33745 5491.7 -39237 -39237 0.00019525 0.00013334 0.00028573 6.0583e+05 2024-05-10 05:48:54,954 INFO [main.py:798]
{rank 0/128} MD step = 408400 step time: 00:00:00.275361 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:49:08,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 50.105 -33711 5491.6 -39202 -39202 0.00017144 7.6195e-05 0.00049527 6.0598e+05 2024-05-10 05:49:46,170 INFO [main.py:798]
{rank 0/128} MD step = 408500 step time: 00:00:00.277555 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:50:04,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 50.268 -33711 5509.5 -39220 -39220 0.00023811 -0.00013334 0.00041907 6.0614e+05 2024-05-10 05:50:41,207 INFO [main.py:798]
{rank 0/128} MD step = 408600 step time: 00:00:00.315923 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:50:58,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 50.396 -33654 5523.5 -39177 -39177 0.00036193 -0.00021906 0.00030478 6.0631e+05 2024-05-10 05:51:36,083 INFO [main.py:798]
{rank 0/128} MD step = 408700 step time: 00:00:00.352430 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:52:00,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 49.302 -33806 5403.5 -39210 -39210 0.00020954 4.7622e-05 0.00046669 6.0645e+05 2024-05-10 05:52:35,320 INFO [main.py:798]
{rank 0/128} MD step = 408800 step time: 00:00:00.308510 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:52:48,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 49.667 -33719 5443.5 -39163 -39163 0.00024763 -2.8573e-05 0.00033335 6.0664e+05 2024-05-10 05:53:22,218 INFO [main.py:798]
{rank 0/128} MD step = 408900 step time: 00:00:00.300134 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:53:35,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 50.747 -33679 5561.9 -39240 -39240 0.00022382 6.1908e-05 0.00020477 6.0678e+05 2024-05-10 05:54:14,623 INFO [main.py:798]
{rank 0/128} MD step = 409000 step time: 00:00:00.299565 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:54:28,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 50.663 -33699 5552.7 -39252 -39252 0.00029525 -0.00014287 0.00028573 6.0692e+05 2024-05-10 05:55:03,711 INFO [main.py:798]
{rank 0/128} MD step = 409100 step time: 00:00:00.373710 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 05:55:18,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 49.719 -33632 5449.2 -39081 -39081 0.00026668 4.7622e-06 0.00045717 6.0712e+05 2024-05-10 05:55:54,280 INFO [main.py:798]
{rank 0/128} MD step = 409200 step time: 00:00:00.343872 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:56:08,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 50.698 -33650 5556.5 -39206 -39206 0.00020954 0.00030478 0.00044764 6.0723e+05 2024-05-10 05:56:44,372 INFO [main.py:798]
{rank 0/128} MD step = 409300 step time: 00:00:00.372278 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:56:59,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 50.676 -33725 5554.1 -39279 -39279 0.0002143 0.00020477 0.00030478 6.0737e+05 2024-05-10 05:57:34,128 INFO [main.py:798]
{rank 0/128} MD step = 409400 step time: 00:00:00.359509 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:57:47,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 50.471 -33710 5531.6 -39242 -39242 0.00026668 0.00011429 0.00038097 6.0755e+05 2024-05-10 05:58:21,294 INFO [main.py:798]
{rank 0/128} MD step = 409500 step time: 00:00:00.366649 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:58:36,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 50.401 -33744 5524 -39268 -39268 0.00024763 -3.8097e-05 0.00031907 6.077e+05 2024-05-10 05:59:08,834 INFO [main.py:798]
{rank 0/128} MD step = 409600 step time: 00:00:00.321559 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 05:59:27,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 50.459 -33715 5530.3 -39245 -39245 0.00025716 8.5719e-05 0.00036193 6.0788e+05 2024-05-10 05:59:59,618 INFO [main.py:798]
{rank 0/128} MD step = 409700 step time: 00:00:00.340804 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:00:24,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 49.934 -33736 5472.9 -39208 -39208 0.00026668 0.00022858 0.00038097 6.08e+05 2024-05-10 06:00:58,391 INFO [main.py:798]
{rank 0/128} MD step = 409800 step time: 00:00:00.330818 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:01:21,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 50.077 -33793 5488.5 -39281 -39281 0.00020954 0.00022858 0.00038097 6.0816e+05 2024-05-10 06:01:55,380 INFO [main.py:798]
{rank 0/128} MD step = 409900 step time: 00:00:00.345752 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:02:10,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 49.942 -33790 5473.7 -39264 -39264 0.00022858 -9.5243e-06 0.00047622 6.083e+05 2024-05-10 06:02:46,170 INFO [main.py:798]
{rank 0/128} MD step = 410000 step time: 00:00:00.359339 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:02:59,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 49.611 -33803 5437.5 -39240 -39240 0.00036193 0.00019049 0.00036193 6.0846e+05 2024-05-10 06:03:32,058 INFO [main.py:798]
{rank 0/128} MD step = 410100 step time: 00:00:00.316764 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:03:51,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 49.897 -33663 5468.7 -39131 -39131 0.00013334 0.00020954 0.00049527 6.0862e+05 2024-05-10 06:04:24,332 INFO [main.py:798]
{rank 0/128} MD step = 410200 step time: 00:00:00.289322 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:04:37,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 49.465 -33786 5421.4 -39208 -39208 0.00024763 -0.00019049 0.00036193 6.0876e+05 2024-05-10 06:05:12,136 INFO [main.py:798]
{rank 0/128} MD step = 410300 step time: 00:00:00.392441 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:05:28,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 49.889 -33793 5467.9 -39261 -39261 0.00026668 0.00020001 0.00041907 6.0892e+05 2024-05-10 06:06:00,248 INFO [main.py:798]
{rank 0/128} MD step = 410400 step time: 00:00:00.381633 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:06:14,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 50.371 -33688 5520.7 -39209 -39209 0.00032383 0.00023811 0.00041907 6.0907e+05 2024-05-10 06:06:48,781 INFO [main.py:798]
{rank 0/128} MD step = 410500 step time: 00:00:00.388981 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:07:11,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 50.273 -33739 5510 -39249 -39249 0.00024763 0 0.00036669 6.0924e+05 2024-05-10 06:07:43,670 INFO [main.py:798]
{rank 0/128} MD step = 410600 step time: 00:00:00.347319 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:08:03,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 50.429 -33554 5527 -39081 -39081 0.00027621 8.0957e-05 0.00043812 6.094e+05 2024-05-10 06:08:33,088 INFO [main.py:798]
{rank 0/128} MD step = 410700 step time: 00:00:00.295461 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:08:50,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 49.693 -33661 5446.4 -39107 -39107 0.00016191 6.667e-05 0.00040002 6.0955e+05 2024-05-10 06:09:24,532 INFO [main.py:798]
{rank 0/128} MD step = 410800 step time: 00:00:00.268235 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:09:42,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 49.982 -33717 5478.1 -39195 -39195 0.00018096 0.00019049 0.00036193 6.0968e+05 2024-05-10 06:10:16,425 INFO [main.py:798]
{rank 0/128} MD step = 410900 step time: 00:00:00.258546 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:10:37,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 49.527 -33788 5428.2 -39216 -39216 0.0002524 5.7146e-05 0.0003524 6.0984e+05 2024-05-10 06:11:14,616 INFO [main.py:798]
{rank 0/128} MD step = 411000 step time: 00:00:00.323474 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:11:31,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 50.519 -33615 5536.9 -39152 -39152 0.00030478 -9.5243e-06 0.00022858 6.1002e+05 2024-05-10 06:12:08,824 INFO [main.py:798]
{rank 0/128} MD step = 411100 step time: 00:00:00.289040 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:12:23,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 50.207 -33658 5502.8 -39161 -39161 0.00017144 -4.7622e-05 0.00056194 6.1017e+05 2024-05-10 06:13:03,106 INFO [main.py:798]
{rank 0/128} MD step = 411200 step time: 00:00:00.330226 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:13:19,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 49.997 -33703 5479.7 -39183 -39183 0.00019049 0.00014763 0.0003405 6.1031e+05 2024-05-10 06:13:57,999 INFO [main.py:798]
{rank 0/128} MD step = 411300 step time: 00:00:00.415503 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:14:15,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 49.815 -33726 5459.7 -39185 -39185 0.00022858 0.00014763 0.00026668 6.1046e+05 2024-05-10 06:14:54,638 INFO [main.py:798]
{rank 0/128} MD step = 411400 step time: 00:00:00.368217 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:15:04,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 49.28 -33810 5401.1 -39211 -39211 0.00028573 -1.9049e-05 0.00026668 6.1062e+05 2024-05-10 06:15:42,201 INFO [main.py:798]
{rank 0/128} MD step = 411500 step time: 00:00:00.341133 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:15:59,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 50.573 -33637 5542.8 -39180 -39180 0.00034288 0.00013334 0.00045717 6.1076e+05 2024-05-10 06:16:36,048 INFO [main.py:798]
{rank 0/128} MD step = 411600 step time: 00:00:00.382204 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:16:48,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 50.379 -33608 5521.6 -39130 -39130 0.00026668 0.00013334 0.00040002 6.1094e+05 2024-05-10 06:17:20,511 INFO [main.py:798]
{rank 0/128} MD step = 411700 step time: 00:00:00.356621 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:17:34,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 50.406 -33480 5524.5 -39005 -39005 0.00016191 0.00011905 0.00019049 6.1109e+05 2024-05-10 06:18:05,889 INFO [main.py:798]
{rank 0/128} MD step = 411800 step time: 00:00:00.277627 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:18:20,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 49.852 -33625 5463.8 -39088 -39088 0.00018572 5.7146e-05 0.00042383 6.1119e+05 2024-05-10 06:18:55,636 INFO [main.py:798]
{rank 0/128} MD step = 411900 step time: 00:00:00.312649 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:19:10,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 50.738 -33675 5561 -39236 -39236 0.00024763 0 0.00043812 6.1135e+05 2024-05-10 06:19:45,217 INFO [main.py:798]
{rank 0/128} MD step = 412000 step time: 00:00:00.343167 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:20:05,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 49.902 -33822 5469.3 -39292 -39292 0.00030478 3.8097e-05 0.00040478 6.115e+05 2024-05-10 06:20:39,803 INFO [main.py:798]
{rank 0/128} MD step = 412100 step time: 00:00:00.398157 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:20:55,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 49.893 -33679 5468.3 -39148 -39148 0.0002143 0.00022858 0.00032383 6.1164e+05 2024-05-10 06:21:30,092 INFO [main.py:798]
{rank 0/128} MD step = 412200 step time: 00:00:00.386309 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:21:54,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 50.855 -33529 5573.8 -39103 -39103 0.00026668 0.00019049 0.00045717 6.118e+05 2024-05-10 06:22:28,818 INFO [main.py:798]
{rank 0/128} MD step = 412300 step time: 00:00:00.372285 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:22:55,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 49.92 -33705 5471.3 -39177 -39177 0.00022858 7.6195e-05 0.00026668 6.1195e+05 2024-05-10 06:23:30,818 INFO [main.py:798]
{rank 0/128} MD step = 412400 step time: 00:00:00.344974 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:23:43,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 49.465 -33685 5421.4 -39107 -39107 0 0.00011429 0.00026668 6.1211e+05 2024-05-10 06:24:18,667 INFO [main.py:798]
{rank 0/128} MD step = 412500 step time: 00:00:00.324293 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:24:46,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 49.763 -33676 5454.1 -39130 -39130 0.00034288 -5.7146e-05 0.00014525 6.1224e+05 2024-05-10 06:25:19,840 INFO [main.py:798]
{rank 0/128} MD step = 412600 step time: 00:00:00.330696 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:25:33,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 50.176 -33758 5499.3 -39257 -39257 0.00022858 0.00019049 0.00038097 6.1239e+05 2024-05-10 06:26:08,357 INFO [main.py:798]
{rank 0/128} MD step = 412700 step time: 00:00:00.321528 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:26:28,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 50.126 -33576 5493.8 -39070 -39070 0.00026668 9.5243e-06 0.00041431 6.1256e+05 2024-05-10 06:27:00,406 INFO [main.py:798]
{rank 0/128} MD step = 412800 step time: 00:00:00.289329 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:27:09,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 49.552 -33788 5430.9 -39219 -39219 0.00013334 9.5243e-05 0.00023335 6.1267e+05 2024-05-10 06:27:51,269 INFO [main.py:798]
{rank 0/128} MD step = 412900 step time: 00:00:00.346330 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:28:08,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 50.091 -33681 5490.1 -39171 -39171 0.0003143 0.00013334 0.00045717 6.1283e+05 2024-05-10 06:28:47,500 INFO [main.py:798]
{rank 0/128} MD step = 413000 step time: 00:00:00.320463 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:29:03,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 49.983 -33829 5478.1 -39307 -39307 0.00032383 -0.00014287 0.00038097 6.1296e+05 2024-05-10 06:29:40,895 INFO [main.py:798]
{rank 0/128} MD step = 413100 step time: 00:00:00.307578 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:30:06,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 50.664 -33647 5552.8 -39200 -39200 0.00015239 -0.00016191 0.0001762 6.1311e+05 2024-05-10 06:30:38,393 INFO [main.py:798]
{rank 0/128} MD step = 413200 step time: 00:00:00.294534 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:30:53,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 49.729 -33787 5450.3 -39237 -39237 0.00011429 0.00017144 0.00032383 6.1328e+05 2024-05-10 06:31:27,648 INFO [main.py:798]
{rank 0/128} MD step = 413300 step time: 00:00:00.297751 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:31:44,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 50.085 -33680 5489.4 -39169 -39169 0.00024763 0 0.00041907 6.1344e+05 2024-05-10 06:32:20,761 INFO [main.py:798]
{rank 0/128} MD step = 413400 step time: 00:00:00.332501 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:32:37,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 50.157 -33727 5497.3 -39224 -39224 0.00011429 -5.7146e-05 0.00034288 6.1358e+05 2024-05-10 06:33:13,155 INFO [main.py:798]
{rank 0/128} MD step = 413500 step time: 00:00:00.326102 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:33:26,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 49.621 -33745 5438.5 -39183 -39183 0.00028573 -0.00016191 0.00051431 6.1372e+05 2024-05-10 06:34:04,672 INFO [main.py:798]
{rank 0/128} MD step = 413600 step time: 00:00:00.299795 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:34:20,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 49.96 -33748 5475.7 -39223 -39223 0.00025716 1.9049e-05 0.00036193 6.1385e+05 2024-05-10 06:34:57,008 INFO [main.py:798]
{rank 0/128} MD step = 413700 step time: 00:00:00.280868 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:35:14,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 49.811 -33914 5459.3 -39374 -39374 0.00022858 9.5243e-06 0.00040002 6.1398e+05 2024-05-10 06:35:51,779 INFO [main.py:798]
{rank 0/128} MD step = 413800 step time: 00:00:00.289684 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:36:08,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 49.945 -33815 5474.1 -39289 -39289 0.00034288 -1.9049e-05 0.00047622 6.1415e+05 2024-05-10 06:36:43,183 INFO [main.py:798]
{rank 0/128} MD step = 413900 step time: 00:00:00.364106 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:36:58,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 49.841 -33665 5462.7 -39128 -39128 0.00015239 7.6195e-05 0.00028573 6.1435e+05 2024-05-10 06:37:34,524 INFO [main.py:798]
{rank 0/128} MD step = 414000 step time: 00:00:00.311074 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:38:07,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 50.695 -33599 5556.3 -39155 -39155 0.00015239 0.00016191 0.0003524 6.1448e+05 2024-05-10 06:38:40,157 INFO [main.py:798]
{rank 0/128} MD step = 414100 step time: 00:00:00.302355 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:38:56,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 49.028 -33767 5373.5 -39141 -39141 0.00013334 7.6195e-05 0.00026668 6.1465e+05 2024-05-10 06:39:32,814 INFO [main.py:798]
{rank 0/128} MD step = 414200 step time: 00:00:00.342538 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:39:56,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 49.66 -33794 5442.8 -39237 -39237 0.00019049 0.00015239 0.00036193 6.1476e+05 2024-05-10 06:40:33,435 INFO [main.py:798]
{rank 0/128} MD step = 414300 step time: 00:00:00.405284 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:40:47,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 49.501 -33711 5425.3 -39136 -39136 0.00019049 -6.667e-05 0.00036193 6.1497e+05 2024-05-10 06:41:20,180 INFO [main.py:798]
{rank 0/128} MD step = 414400 step time: 00:00:00.337646 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:41:37,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 50.404 -33684 5524.3 -39208 -39208 2.3811e-05 3.8097e-05 0.00026668 6.1511e+05 2024-05-10 06:42:16,001 INFO [main.py:798]
{rank 0/128} MD step = 414500 step time: 00:00:00.358566 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:42:29,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 49.571 -33766 5433.1 -39199 -39199 0.00011429 4.7622e-05 0.0003524 6.1525e+05 2024-05-10 06:43:03,177 INFO [main.py:798]
{rank 0/128} MD step = 414600 step time: 00:00:00.373495 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:43:16,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 50.069 -33763 5487.6 -39251 -39251 0.00019049 -0.00011429 0.00040955 6.1539e+05 2024-05-10 06:43:47,915 INFO [main.py:798]
{rank 0/128} MD step = 414700 step time: 00:00:00.398179 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:44:02,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 49.685 -33878 5445.5 -39324 -39324 0.00017144 -3.8097e-05 0.00020001 6.1552e+05 2024-05-10 06:44:35,252 INFO [main.py:798]
{rank 0/128} MD step = 414800 step time: 00:00:00.427574 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:44:53,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 49.772 -33764 5455 -39219 -39219 0.00013334 7.8576e-05 0.00033335 6.1573e+05 2024-05-10 06:45:27,108 INFO [main.py:798]
{rank 0/128} MD step = 414900 step time: 00:00:00.345741 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:45:40,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 49.658 -33712 5442.6 -39154 -39154 0.00026668 -0.00018096 0.00040002 6.1589e+05 2024-05-10 06:46:13,103 INFO [main.py:798]
{rank 0/128} MD step = 415000 step time: 00:00:00.308785 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:46:31,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 50.392 -33660 5523.1 -39183 -39183 0.00026668 -0.00027621 0.00026192 6.1604e+05 2024-05-10 06:47:04,715 INFO [main.py:798]
{rank 0/128} MD step = 415100 step time: 00:00:00.290856 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:47:20,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 50.376 -33718 5521.2 -39239 -39239 0.00024763 1.9049e-05 0.00030478 6.1616e+05 2024-05-10 06:47:53,509 INFO [main.py:798]
{rank 0/128} MD step = 415200 step time: 00:00:00.296297 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:48:10,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 49.9 -33696 5469.1 -39166 -39166 0.00012382 8.0957e-05 0.00037145 6.1635e+05 2024-05-10 06:48:44,683 INFO [main.py:798]
{rank 0/128} MD step = 415300 step time: 00:00:00.284640 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:49:21,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 49.476 -33744 5422.6 -39166 -39166 7.6195e-05 0.00015239 0.00034764 6.1648e+05 2024-05-10 06:49:58,755 INFO [main.py:798]
{rank 0/128} MD step = 415400 step time: 00:00:00.289913 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:50:14,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 49.287 -33772 5401.9 -39174 -39174 0.00020954 1.9049e-05 0.00036193 6.1664e+05 2024-05-10 06:50:53,031 INFO [main.py:798]
{rank 0/128} MD step = 415500 step time: 00:00:00.277292 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:51:04,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 49.967 -33646 5476.4 -39123 -39123 0.00022858 0.00024763 0.00033335 6.168e+05 2024-05-10 06:51:43,937 INFO [main.py:798]
{rank 0/128} MD step = 415600 step time: 00:00:00.286660 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:52:01,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 49.279 -33790 5401 -39191 -39191 0.00024763 0 0.00030478 6.1693e+05 2024-05-10 06:52:43,036 INFO [main.py:798]
{rank 0/128} MD step = 415700 step time: 00:00:00.295995 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:53:17,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 49.559 -33825 5431.8 -39256 -39256 0.00026192 0.00020001 0.00034288 6.1706e+05 2024-05-10 06:53:53,652 INFO [main.py:798]
{rank 0/128} MD step = 415800 step time: 00:00:00.293360 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:54:11,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 50.763 -33658 5563.7 -39221 -39221 0.00022858 -0.00013334 0.00032383 6.1721e+05 2024-05-10 06:54:49,942 INFO [main.py:798]
{rank 0/128} MD step = 415900 step time: 00:00:00.271150 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:55:05,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 50.112 -33655 5492.3 -39147 -39147 0.00022858 -1.9049e-05 0.00030954 6.1738e+05 2024-05-10 06:55:44,892 INFO [main.py:798]
{rank 0/128} MD step = 416000 step time: 00:00:00.380654 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:55:57,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 50.45 -33735 5529.4 -39264 -39264 0.00017144 4.7622e-06 0.0003524 6.1752e+05 2024-05-10 06:56:37,874 INFO [main.py:798]
{rank 0/128} MD step = 416100 step time: 00:00:00.414212 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:56:51,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 50.543 -33627 5539.6 -39167 -39167 0.00015239 3.8097e-05 0.00020954 6.1769e+05 2024-05-10 06:57:25,159 INFO [main.py:798]
{rank 0/128} MD step = 416200 step time: 00:00:00.433198 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:57:38,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 49.468 -33859 5421.7 -39281 -39281 9.5243e-05 0.00015239 0.00036193 6.1782e+05 2024-05-10 06:58:11,986 INFO [main.py:798]
{rank 0/128} MD step = 416300 step time: 00:00:00.371660 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:58:27,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 49.887 -33712 5467.7 -39180 -39180 0.00038097 0.00013334 0.00036193 6.1798e+05 2024-05-10 06:58:58,218 INFO [main.py:798]
{rank 0/128} MD step = 416400 step time: 00:00:00.362098 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 06:59:14,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 49.032 -33807 5373.9 -39181 -39181 3.8097e-05 0.00010477 0.0003905 6.1813e+05 2024-05-10 06:59:46,675 INFO [main.py:798]
{rank 0/128} MD step = 416500 step time: 00:00:00.319371 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 06:59:59,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 50.111 -33655 5492.3 -39148 -39148 -3.8097e-05 5.7146e-05 0.00040002 6.1825e+05 2024-05-10 07:00:37,268 INFO [main.py:798]
{rank 0/128} MD step = 416600 step time: 00:00:00.304009 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:01:00,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 50.149 -33715 5496.4 -39211 -39211 0.00015239 7.6195e-05 0.00036193 6.1842e+05 2024-05-10 07:01:36,428 INFO [main.py:798]
{rank 0/128} MD step = 416700 step time: 00:00:00.308696 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:01:52,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 50.686 -33634 5555.3 -39189 -39189 0.00013334 0.00030478 0.00041907 6.1858e+05 2024-05-10 07:02:29,068 INFO [main.py:798]
{rank 0/128} MD step = 416800 step time: 00:00:00.306801 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:02:45,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 49.337 -33754 5407.4 -39161 -39161 0.00015239 1.9049e-05 0.00051431 6.1873e+05 2024-05-10 07:03:19,453 INFO [main.py:798]
{rank 0/128} MD step = 416900 step time: 00:00:00.328415 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:03:34,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 49.326 -33714 5406.2 -39120 -39120 0.00012382 0.00015239 0.00045717 6.189e+05 2024-05-10 07:04:09,431 INFO [main.py:798]
{rank 0/128} MD step = 417000 step time: 00:00:00.311544 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:04:24,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 50.853 -33587 5573.5 -39160 -39160 0.00015239 7.6195e-05 0.00014287 6.1905e+05 2024-05-10 07:04:57,642 INFO [main.py:798]
{rank 0/128} MD step = 417100 step time: 00:00:00.359293 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:05:15,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 50.256 -33625 5508.1 -39133 -39133 0.00017144 0.00022858 0.00048574 6.1921e+05 2024-05-10 07:05:51,103 INFO [main.py:798]
{rank 0/128} MD step = 417200 step time: 00:00:00.359077 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:06:06,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 50.042 -33868 5484.6 -39353 -39353 0.00032383 0.00013334 0.00024763 6.1931e+05 2024-05-10 07:06:39,515 INFO [main.py:798]
{rank 0/128} MD step = 417300 step time: 00:00:00.313002 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:07:01,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 50.669 -33585 5553.4 -39138 -39138 0.00028573 0.00013334 0.00040955 6.195e+05 2024-05-10 07:07:36,201 INFO [main.py:798]
{rank 0/128} MD step = 417400 step time: 00:00:00.371216 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:07:45,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 49.489 -33731 5424.1 -39155 -39155 0.00010477 3.8097e-05 0.00046669 6.1967e+05 2024-05-10 07:08:25,173 INFO [main.py:798]
{rank 0/128} MD step = 417500 step time: 00:00:00.337938 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:08:45,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 50.465 -33481 5531.1 -39012 -39012 0.00017144 0.00026192 0.00034288 6.1984e+05 2024-05-10 07:09:23,095 INFO [main.py:798]
{rank 0/128} MD step = 417600 step time: 00:00:00.346087 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:09:38,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 50.013 -33824 5481.5 -39306 -39306 0.00025716 0.00026192 0.00016191 6.1993e+05 2024-05-10 07:10:17,394 INFO [main.py:798]
{rank 0/128} MD step = 417700 step time: 00:00:00.367104 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:10:36,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 50.033 -33743 5483.7 -39227 -39227 0.00024763 0.00033335 0.00020954 6.2008e+05 2024-05-10 07:11:10,984 INFO [main.py:798]
{rank 0/128} MD step = 417800 step time: 00:00:00.328795 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:11:26,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 50.06 -33799 5486.7 -39286 -39286 5.2384e-05 0.00016191 0.00041907 6.2024e+05 2024-05-10 07:12:00,754 INFO [main.py:798]
{rank 0/128} MD step = 417900 step time: 00:00:00.330301 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:12:14,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 50.444 -33495 5528.8 -39023 -39023 0.00022858 7.6195e-05 0.00048574 6.2042e+05 2024-05-10 07:12:49,711 INFO [main.py:798]
{rank 0/128} MD step = 418000 step time: 00:00:00.330907 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:13:06,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 49.135 -33840 5385.3 -39225 -39225 0.00019049 7.6195e-05 0.0004286 6.2055e+05 2024-05-10 07:13:42,389 INFO [main.py:798]
{rank 0/128} MD step = 418100 step time: 00:00:00.355307 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:14:01,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 50.162 -33736 5497.8 -39234 -39234 1.9049e-05 0.00015239 0.00020001 6.2071e+05 2024-05-10 07:14:35,676 INFO [main.py:798]
{rank 0/128} MD step = 418200 step time: 00:00:00.329429 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:14:57,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 50.452 -33598 5529.6 -39128 -39128 0.00024763 0.00012382 0.00025716 6.2088e+05 2024-05-10 07:15:31,686 INFO [main.py:798]
{rank 0/128} MD step = 418300 step time: 00:00:00.363587 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:15:50,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 50.077 -33700 5488.5 -39188 -39188 0.00015239 0.00019049 0.00040002 6.2102e+05 2024-05-10 07:16:28,356 INFO [main.py:798]
{rank 0/128} MD step = 418400 step time: 00:00:00.425876 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:16:42,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 50.482 -33628 5532.9 -39161 -39161 0.00018096 6.667e-05 0.00033811 6.2116e+05 2024-05-10 07:17:13,291 INFO [main.py:798]
{rank 0/128} MD step = 418500 step time: 00:00:00.360078 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:17:44,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 50.102 -33805 5491.2 -39296 -39296 0.00024763 0.00013334 0.00038097 6.2129e+05 2024-05-10 07:18:15,389 INFO [main.py:798]
{rank 0/128} MD step = 418600 step time: 00:00:00.412808 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:18:30,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 49.822 -33693 5460.5 -39154 -39154 0.00020954 9.5243e-06 0.00028097 6.2142e+05 2024-05-10 07:18:59,535 INFO [main.py:798]
{rank 0/128} MD step = 418700 step time: 00:00:00.341138 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:19:16,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 50.483 -33607 5533 -39140 -39140 0.00022858 3.8097e-05 0.00023335 6.2157e+05 2024-05-10 07:19:50,600 INFO [main.py:798]
{rank 0/128} MD step = 418800 step time: 00:00:00.326512 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:20:04,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 50.39 -33658 5522.8 -39181 -39181 0.00015239 7.6195e-05 0.00045717 6.2175e+05 2024-05-10 07:20:40,727 INFO [main.py:798]
{rank 0/128} MD step = 418900 step time: 00:00:00.308596 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:20:56,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 50.218 -33694 5503.9 -39198 -39198 0.00014287 -4.286e-05 0.00041907 6.2191e+05 2024-05-10 07:21:30,797 INFO [main.py:798]
{rank 0/128} MD step = 419000 step time: 00:00:00.309553 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:21:44,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 50.808 -33518 5568.6 -39086 -39086 0.00021906 0.00019049 0.00023811 6.2208e+05 2024-05-10 07:22:20,727 INFO [main.py:798]
{rank 0/128} MD step = 419100 step time: 00:00:00.329848 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:22:42,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 50.532 -33674 5538.4 -39213 -39213 0.00015239 7.6195e-05 0.00032383 6.2222e+05 2024-05-10 07:23:15,052 INFO [main.py:798]
{rank 0/128} MD step = 419200 step time: 00:00:00.280293 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:23:39,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 49.789 -33701 5457 -39158 -39158 0.00015239 0.00022858 0.00048574 6.2238e+05 2024-05-10 07:24:15,559 INFO [main.py:798]
{rank 0/128} MD step = 419300 step time: 00:00:00.326690 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:24:32,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 49.622 -33886 5438.7 -39324 -39324 0.00020477 -0.00016668 0.00020477 6.2252e+05 2024-05-10 07:25:10,972 INFO [main.py:798]
{rank 0/128} MD step = 419400 step time: 00:00:00.397633 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:25:29,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 49.794 -33709 5457.5 -39166 -39166 0.00029049 -9.5243e-05 0.00040955 6.2269e+05 2024-05-10 07:26:05,699 INFO [main.py:798]
{rank 0/128} MD step = 419500 step time: 00:00:00.373824 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:26:19,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 49.993 -33633 5479.3 -39112 -39112 7.6195e-05 9.5243e-05 0.00053336 6.2285e+05 2024-05-10 07:26:47,705 INFO [main.py:798]
{rank 0/128} MD step = 419600 step time: 00:00:00.334250 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:27:04,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 50.422 -33710 5526.3 -39236 -39236 0.00015239 0.00015239 0.00030478 6.2303e+05 2024-05-10 07:27:35,199 INFO [main.py:798]
{rank 0/128} MD step = 419700 step time: 00:00:00.379588 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:27:46,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 50.603 -33643 5546.2 -39189 -39189 7.6195e-05 0.00011429 0.0003524 6.232e+05 2024-05-10 07:28:23,059 INFO [main.py:798]
{rank 0/128} MD step = 419800 step time: 00:00:00.266145 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:28:39,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 49.855 -33828 5464.2 -39293 -39293 0.00014287 2.8573e-05 0.00043812 6.2335e+05 2024-05-10 07:29:14,330 INFO [main.py:798]
{rank 0/128} MD step = 419900 step time: 00:00:00.401926 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:29:24,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 49.932 -33754 5472.6 -39227 -39227 0.00022858 0.00028573 0.00030478 6.2351e+05 2024-05-10 07:30:04,421 INFO [main.py:798]
{rank 0/128} MD step = 420000 step time: 00:00:00.345349 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:30:29,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 49.847 -33791 5463.2 -39255 -39255 0.00026668 0.00030478 0.00044764 6.2366e+05 2024-05-10 07:31:02,291 INFO [main.py:798]
{rank 0/128} MD step = 420100 step time: 00:00:00.328219 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:31:16,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 50.486 -33713 5533.3 -39247 -39247 0.00022382 0.00013334 0.00022858 6.2381e+05 2024-05-10 07:31:50,772 INFO [main.py:798]
{rank 0/128} MD step = 420200 step time: 00:00:00.358207 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:32:04,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 49.937 -33724 5473.1 -39197 -39197 0.00015239 0.00020001 0.00029049 6.24e+05 2024-05-10 07:32:38,537 INFO [main.py:798]
{rank 0/128} MD step = 420300 step time: 00:00:00.353172 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:32:51,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 50.543 -33793 5539.5 -39332 -39332 0.00019049 8.5719e-05 0.00026668 6.2413e+05 2024-05-10 07:33:30,457 INFO [main.py:798]
{rank 0/128} MD step = 420400 step time: 00:00:00.392960 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:33:56,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 49.752 -33745 5452.9 -39198 -39198 0.00015239 0 0.00022858 6.243e+05 2024-05-10 07:34:31,633 INFO [main.py:798]
{rank 0/128} MD step = 420500 step time: 00:00:00.416642 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:34:44,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 49.84 -33824 5462.6 -39286 -39286 0.00020001 -7.6195e-05 0.00015239 6.2444e+05 2024-05-10 07:35:12,575 INFO [main.py:798]
{rank 0/128} MD step = 420600 step time: 00:00:00.356348 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:35:28,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 50.442 -33548 5528.5 -39077 -39077 0.00015239 0.00032383 0.00019049 6.2461e+05 2024-05-10 07:36:02,208 INFO [main.py:798]
{rank 0/128} MD step = 420700 step time: 00:00:00.293156 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:36:16,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 49.659 -33838 5442.7 -39281 -39281 0.00012382 0.00016191 0.00045717 6.2474e+05 2024-05-10 07:36:53,293 INFO [main.py:798]
{rank 0/128} MD step = 420800 step time: 00:00:00.361353 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:37:08,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 49.883 -33747 5467.2 -39215 -39215 0.00015239 9.5243e-05 0.00047622 6.2493e+05 2024-05-10 07:37:44,062 INFO [main.py:798]
{rank 0/128} MD step = 420900 step time: 00:00:00.340241 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:38:15,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 50.562 -33700 5541.6 -39242 -39242 0.00021906 -1.9049e-05 0.00041907 6.2507e+05 2024-05-10 07:38:51,967 INFO [main.py:798]
{rank 0/128} MD step = 421000 step time: 00:00:00.292115 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:39:09,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 49.904 -33880 5469.5 -39350 -39350 0.00024763 0.00015239 0.00034288 6.2522e+05 2024-05-10 07:39:42,780 INFO [main.py:798]
{rank 0/128} MD step = 421100 step time: 00:00:00.276120 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:40:00,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 50.468 -33722 5531.3 -39254 -39254 0.00013334 0.00020954 0.00038097 6.254e+05 2024-05-10 07:40:33,822 INFO [main.py:798]
{rank 0/128} MD step = 421200 step time: 00:00:00.303850 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:41:00,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 49.763 -33860 5454.1 -39314 -39314 0.00019049 0.00010477 0.00040002 6.2556e+05 2024-05-10 07:41:34,664 INFO [main.py:798]
{rank 0/128} MD step = 421300 step time: 00:00:00.289093 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:41:52,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 50.047 -33914 5485.2 -39400 -39400 0.0001381 0.00019049 0.00034288 6.2573e+05 2024-05-10 07:42:32,803 INFO [main.py:798]
{rank 0/128} MD step = 421400 step time: 00:00:00.378128 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:42:51,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 49.585 -33846 5434.6 -39281 -39281 0.00010477 9.5243e-05 0.00040002 6.2588e+05 2024-05-10 07:43:26,777 INFO [main.py:798]
{rank 0/128} MD step = 421500 step time: 00:00:00.339815 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:43:42,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 49.516 -33831 5427 -39258 -39258 3.8097e-05 5.7146e-05 0.00020954 6.2602e+05 2024-05-10 07:44:18,753 INFO [main.py:798]
{rank 0/128} MD step = 421600 step time: 00:00:00.358274 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:44:37,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 50.015 -33883 5481.7 -39365 -39365 0.00025716 0.00022858 0.00048574 6.2618e+05 2024-05-10 07:45:12,050 INFO [main.py:798]
{rank 0/128} MD step = 421700 step time: 00:00:00.408889 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:45:31,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 50.69 -33825 5555.7 -39380 -39380 3.8097e-05 0.00019049 0.00044764 6.2633e+05 2024-05-10 07:46:12,479 INFO [main.py:798]
{rank 0/128} MD step = 421800 step time: 00:00:00.371788 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 07:46:28,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 49.929 -33709 5472.3 -39181 -39181 0.00019049 -0.00027621 0.00047622 6.2649e+05 2024-05-10 07:47:03,981 INFO [main.py:798]
{rank 0/128} MD step = 421900 step time: 00:00:00.328664 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:47:19,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 50.148 -33775 5496.3 -39271 -39271 0.00027621 0.00022858 0.00040002 6.2663e+05 2024-05-10 07:47:54,189 INFO [main.py:798]
{rank 0/128} MD step = 422000 step time: 00:00:00.317240 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:48:06,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 49.123 -33950 5384 -39334 -39334 0.00024763 1.9049e-05 0.00048098 6.2677e+05 2024-05-10 07:48:40,972 INFO [main.py:798]
{rank 0/128} MD step = 422100 step time: 00:00:00.360403 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:48:56,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 49.841 -33766 5462.7 -39229 -39229 0.00030478 0.00024763 0.00040002 6.2692e+05 2024-05-10 07:49:28,071 INFO [main.py:798]
{rank 0/128} MD step = 422200 step time: 00:00:00.336514 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:49:42,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 49.59 -33726 5435.2 -39161 -39161 0.00020954 0.00022858 0.00027144 6.2712e+05 2024-05-10 07:50:15,787 INFO [main.py:798]
{rank 0/128} MD step = 422300 step time: 00:00:00.350336 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:50:32,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 49.74 -33869 5451.6 -39320 -39320 0.00026668 0.00010239 0.00043336 6.2725e+05 2024-05-10 07:51:10,562 INFO [main.py:798]
{rank 0/128} MD step = 422400 step time: 00:00:00.327830 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:51:26,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 49.377 -33743 5411.7 -39155 -39155 0.00024763 0.00028573 0.00041907 6.2742e+05 2024-05-10 07:52:02,392 INFO [main.py:798]
{rank 0/128} MD step = 422500 step time: 00:00:00.386220 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:52:17,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 49.932 -33776 5472.6 -39249 -39249 0.00023811 -0.00014287 0.00028573 6.2757e+05 2024-05-10 07:52:52,754 INFO [main.py:798]
{rank 0/128} MD step = 422600 step time: 00:00:00.410135 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:53:05,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 48.988 -33858 5369.1 -39227 -39227 0.00019049 0.00022858 0.00038097 6.2773e+05 2024-05-10 07:53:39,512 INFO [main.py:798]
{rank 0/128} MD step = 422700 step time: 00:00:00.365985 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:53:50,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 49.585 -33926 5434.6 -39360 -39360 8.5719e-05 7.6195e-05 0.00034288 6.2787e+05 2024-05-10 07:54:28,196 INFO [main.py:798]
{rank 0/128} MD step = 422800 step time: 00:00:00.328817 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:54:46,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 50.027 -33831 5483 -39314 -39314 0.00013334 0.00020954 0.00025716 6.2805e+05 2024-05-10 07:55:20,896 INFO [main.py:798]
{rank 0/128} MD step = 422900 step time: 00:00:00.313458 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:55:36,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 50.814 -33721 5569.2 -39291 -39291 0.00011429 0.00020001 0.00040002 6.282e+05 2024-05-10 07:56:11,972 INFO [main.py:798]
{rank 0/128} MD step = 423000 step time: 00:00:00.309974 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:56:27,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 50.37 -33816 5520.6 -39337 -39337 -3.8097e-05 7.6195e-05 0.00043812 6.2832e+05 2024-05-10 07:57:04,510 INFO [main.py:798]
{rank 0/128} MD step = 423100 step time: 00:00:00.310043 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:57:25,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 50.545 -33846 5539.8 -39386 -39386 0.00020954 -9.5243e-05 0.0003143 6.2848e+05 2024-05-10 07:58:04,654 INFO [main.py:798]
{rank 0/128} MD step = 423200 step time: 00:00:00.343139 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:58:24,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 49.627 -33877 5439.2 -39316 -39316 5.7146e-05 0.00017144 0.00041907 6.2863e+05 2024-05-10 07:59:04,446 INFO [main.py:798]
{rank 0/128} MD step = 423300 step time: 00:00:00.361605 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 07:59:18,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 49.672 -33855 5444.1 -39299 -39299 0 7.6195e-05 0.00040955 6.288e+05 2024-05-10 07:59:57,625 INFO [main.py:798]
{rank 0/128} MD step = 423400 step time: 00:00:00.352197 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:00:15,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 49.911 -33720 5470.4 -39190 -39190 -0.00010477 0.00018096 0.00047622 6.2897e+05 2024-05-10 08:00:53,442 INFO [main.py:798]
{rank 0/128} MD step = 423500 step time: 00:00:00.373094 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:01:17,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 50.403 -33670 5524.2 -39194 -39194 5.7146e-05 0.00019049 0.00020954 6.2913e+05 2024-05-10 08:01:52,196 INFO [main.py:798]
{rank 0/128} MD step = 423600 step time: 00:00:00.294053 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:02:24,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 49.897 -33620 5468.8 -39088 -39088 0.00020954 0.00022858 0.00023811 6.293e+05 2024-05-10 08:03:00,566 INFO [main.py:798]
{rank 0/128} MD step = 423700 step time: 00:00:00.270798 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:03:16,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 50.183 -33815 5500.1 -39316 -39316 0.00016191 -0.00011429 0.00046669 6.2941e+05 2024-05-10 08:03:51,257 INFO [main.py:798]
{rank 0/128} MD step = 423800 step time: 00:00:00.309948 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:04:13,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 50.078 -33837 5488.6 -39326 -39326 0.00017144 0.00010477 0.00040002 6.2957e+05 2024-05-10 08:04:49,102 INFO [main.py:798]
{rank 0/128} MD step = 423900 step time: 00:00:00.321211 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:05:02,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 49.531 -33758 5428.7 -39186 -39186 0.00011429 -0.00019049 0.00044764 6.2975e+05 2024-05-10 08:05:38,506 INFO [main.py:798]
{rank 0/128} MD step = 424000 step time: 00:00:00.317460 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:05:52,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 50.618 -33762 5547.7 -39310 -39310 0.00019049 0.00024763 0.00045717 6.2987e+05 2024-05-10 08:06:28,500 INFO [main.py:798]
{rank 0/128} MD step = 424100 step time: 00:00:00.307949 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:06:45,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 50.123 -33732 5493.5 -39226 -39226 0.00024763 4.7622e-05 0.00034288 6.3004e+05 2024-05-10 08:07:21,500 INFO [main.py:798]
{rank 0/128} MD step = 424200 step time: 00:00:00.335517 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:07:34,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 49.847 -33770 5463.3 -39234 -39234 3.8097e-05 0.00014287 0.00027621 6.3019e+05 2024-05-10 08:08:06,249 INFO [main.py:798]
{rank 0/128} MD step = 424300 step time: 00:00:00.322831 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:08:26,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 50.465 -33826 5531 -39357 -39357 0.00015239 0.00026668 0.00040002 6.3032e+05 2024-05-10 08:08:59,941 INFO [main.py:798]
{rank 0/128} MD step = 424400 step time: 00:00:00.301201 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:09:19,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 49.701 -33977 5447.3 -39424 -39424 0.00013334 7.6195e-05 0.00034288 6.3047e+05 2024-05-10 08:09:58,944 INFO [main.py:798]
{rank 0/128} MD step = 424500 step time: 00:00:00.282124 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:10:16,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 50.077 -33844 5488.5 -39332 -39332 0.00015239 0.00023811 0.00032383 6.3065e+05 2024-05-10 08:10:52,897 INFO [main.py:798]
{rank 0/128} MD step = 424600 step time: 00:00:00.319400 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:11:08,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 50.151 -33797 5496.6 -39294 -39294 0.00021906 0.00019049 0.00041907 6.3081e+05 2024-05-10 08:11:47,398 INFO [main.py:798]
{rank 0/128} MD step = 424700 step time: 00:00:00.280805 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:12:03,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 49.391 -33833 5413.3 -39246 -39246 0.00032383 0.00022858 0.0003905 6.3097e+05 2024-05-10 08:12:39,572 INFO [main.py:798]
{rank 0/128} MD step = 424800 step time: 00:00:00.310253 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:12:55,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 50.447 -33590 5529.1 -39119 -39119 0.00026668 0.00015239 0.00027144 6.3111e+05 2024-05-10 08:13:30,632 INFO [main.py:798]
{rank 0/128} MD step = 424900 step time: 00:00:00.298234 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:13:47,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 50.183 -33802 5500.1 -39302 -39302 0.00023811 0.00015239 0.00045717 6.3127e+05 2024-05-10 08:14:22,861 INFO [main.py:798]
{rank 0/128} MD step = 425000 step time: 00:00:00.301316 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:14:37,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 50.48 -33698 5532.7 -39231 -39231 4.7622e-05 2.8573e-05 0.00038097 6.3145e+05 2024-05-10 08:15:11,543 INFO [main.py:798]
{rank 0/128} MD step = 425100 step time: 00:00:00.283042 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:15:24,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 50.15 -33779 5496.5 -39276 -39276 5.7146e-05 0.00021906 0.00034288 6.3158e+05 2024-05-10 08:16:01,348 INFO [main.py:798]
{rank 0/128} MD step = 425200 step time: 00:00:00.298917 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:16:17,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 50.18 -33741 5499.7 -39240 -39240 9.5243e-05 6.667e-05 0.00043812 6.3174e+05 2024-05-10 08:16:51,934 INFO [main.py:798]
{rank 0/128} MD step = 425300 step time: 00:00:00.298091 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:17:19,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 49.911 -33869 5470.3 -39339 -39339 0.00026668 0.00011429 0.00015239 6.3191e+05 2024-05-10 08:17:50,790 INFO [main.py:798]
{rank 0/128} MD step = 425400 step time: 00:00:00.282839 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:18:06,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 49.106 -33687 5382 -39069 -39069 7.6195e-05 0.00023811 0.00047622 6.3212e+05 2024-05-10 08:18:40,715 INFO [main.py:798]
{rank 0/128} MD step = 425500 step time: 00:00:00.272324 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:18:58,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 49.576 -33851 5433.6 -39284 -39284 0.00027144 0.00015239 0.00024763 6.3223e+05 2024-05-10 08:19:33,056 INFO [main.py:798]
{rank 0/128} MD step = 425600 step time: 00:00:00.326808 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:20:04,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 49.86 -33870 5464.7 -39335 -39335 0.00016191 0 0.00041907 6.3238e+05 2024-05-10 08:20:38,980 INFO [main.py:798]
{rank 0/128} MD step = 425700 step time: 00:00:00.314100 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:20:58,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 50.863 -33706 5574.7 -39281 -39281 0.00024763 -2.8573e-05 0.00030478 6.3254e+05 2024-05-10 08:21:33,749 INFO [main.py:798]
{rank 0/128} MD step = 425800 step time: 00:00:00.419216 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:21:50,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 49.953 -33725 5474.9 -39200 -39200 0.00028573 9.5243e-05 0.00022858 6.327e+05 2024-05-10 08:22:19,983 INFO [main.py:798]
{rank 0/128} MD step = 425900 step time: 00:00:00.351410 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:22:38,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 49.797 -33909 5457.8 -39367 -39367 3.8097e-05 0.00024287 0.00021906 6.3281e+05 2024-05-10 08:23:06,262 INFO [main.py:798]
{rank 0/128} MD step = 426000 step time: 00:00:00.274174 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:23:34,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 50.528 -33705 5538 -39243 -39243 0.00014287 -0.00015715 0.00041907 6.3301e+05 2024-05-10 08:24:08,270 INFO [main.py:798]
{rank 0/128} MD step = 426100 step time: 00:00:00.328125 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:24:28,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 50.996 -33844 5589.3 -39433 -39433 0.00015239 0.00019049 0.00043812 6.3314e+05 2024-05-10 08:25:03,354 INFO [main.py:798]
{rank 0/128} MD step = 426200 step time: 00:00:00.288472 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:25:30,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 49.836 -33787 5462.1 -39249 -39249 0.00015239 0.00027621 0.00036193 6.3332e+05 2024-05-10 08:26:07,053 INFO [main.py:798]
{rank 0/128} MD step = 426300 step time: 00:00:00.341839 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:26:22,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 50.269 -33724 5509.6 -39233 -39233 0.00014287 0.00015239 0.0003143 6.3346e+05 2024-05-10 08:27:00,360 INFO [main.py:798]
{rank 0/128} MD step = 426400 step time: 00:00:00.375948 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:27:18,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 50.983 -33682 5587.8 -39270 -39270 0.00015239 0.00022858 0.0003905 6.3361e+05 2024-05-10 08:27:55,022 INFO [main.py:798]
{rank 0/128} MD step = 426500 step time: 00:00:00.441587 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:28:09,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 50.135 -33729 5494.8 -39224 -39224 0.00011429 0.00015239 0.00022858 6.3376e+05 2024-05-10 08:28:41,209 INFO [main.py:798]
{rank 0/128} MD step = 426600 step time: 00:00:00.378937 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:28:57,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 49.598 -33796 5436 -39232 -39232 0.00022858 0.0002262 0.00034288 6.3389e+05 2024-05-10 08:29:28,978 INFO [main.py:798]
{rank 0/128} MD step = 426700 step time: 00:00:00.372358 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:29:48,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 50.177 -33866 5499.5 -39366 -39366 0.00015239 0.00023811 0.00038097 6.3406e+05 2024-05-10 08:30:22,495 INFO [main.py:798]
{rank 0/128} MD step = 426800 step time: 00:00:00.353724 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:30:32,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 49.667 -33832 5443.6 -39276 -39276 0.00011429 0.00022858 0.00045717 6.3423e+05 2024-05-10 08:31:10,274 INFO [main.py:798]
{rank 0/128} MD step = 426900 step time: 00:00:00.348800 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:31:23,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 49.453 -33794 5420.1 -39214 -39214 0.00016191 0.00026668 0.00041907 6.3439e+05 2024-05-10 08:31:56,791 INFO [main.py:798]
{rank 0/128} MD step = 427000 step time: 00:00:00.335992 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:32:16,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 50.157 -33796 5497.2 -39293 -39293 -0.00011429 2.8573e-05 0.00027621 6.3453e+05 2024-05-10 08:32:50,696 INFO [main.py:798]
{rank 0/128} MD step = 427100 step time: 00:00:00.330099 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:33:04,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 49.94 -33662 5473.4 -39135 -39135 0.00011429 8.5719e-05 0.00032383 6.3475e+05 2024-05-10 08:33:38,580 INFO [main.py:798]
{rank 0/128} MD step = 427200 step time: 00:00:00.325524 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:33:52,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 49.791 -33927 5457.1 -39384 -39384 0.00011429 0 0.00026668 6.3484e+05 2024-05-10 08:34:27,235 INFO [main.py:798]
{rank 0/128} MD step = 427300 step time: 00:00:00.343331 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:34:42,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 50.396 -33781 5523.5 -39304 -39304 3.8097e-05 0.00011429 0.00043812 6.3498e+05 2024-05-10 08:35:12,764 INFO [main.py:798]
{rank 0/128} MD step = 427400 step time: 00:00:00.347907 Performance: 32.910 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:35:37,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 50.074 -33874 5488.2 -39363 -39363 9.5243e-06 0.00022858 0.00047622 6.3514e+05 2024-05-10 08:36:10,505 INFO [main.py:798]
{rank 0/128} MD step = 427500 step time: 00:00:00.298547 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:36:25,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 50.492 -33613 5534 -39147 -39147 9.5243e-06 0.00020954 0.00051908 6.3533e+05 2024-05-10 08:36:59,456 INFO [main.py:798]
{rank 0/128} MD step = 427600 step time: 00:00:00.318909 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-10 08:37:14,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 50.441 -33702 5528.4 -39230 -39230 0.00017144 0.00010001 0.00023811 6.3547e+05 2024-05-10 08:37:47,463 INFO [main.py:798]
{rank 0/128} MD step = 427700 step time: 00:00:00.365309 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:38:10,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 49.771 -33703 5454.9 -39158 -39158 0.00020001 -3.8097e-05 0.00036193 6.356e+05 2024-05-10 08:38:41,352 INFO [main.py:798]
{rank 0/128} MD step = 427800 step time: 00:00:00.400655 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:38:54,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 49.803 -33759 5458.5 -39217 -39217 0.00015239 0.00022382 0.00028573 6.3575e+05 2024-05-10 08:39:26,577 INFO [main.py:798]
{rank 0/128} MD step = 427900 step time: 00:00:00.364718 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:39:41,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 49.851 -33854 5463.7 -39317 -39317 0.00013334 0.00015239 0.00043812 6.3585e+05 2024-05-10 08:40:13,416 INFO [main.py:798]
{rank 0/128} MD step = 428000 step time: 00:00:00.257345 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:40:35,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 49.839 -33750 5462.4 -39213 -39213 0.00022858 7.6195e-05 0.0003143 6.3601e+05 2024-05-10 08:41:10,044 INFO [main.py:798]
{rank 0/128} MD step = 428100 step time: 00:00:00.273122 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:41:26,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 49.929 -33834 5472.2 -39306 -39306 0.00025716 0.00020001 0.00026906 6.3619e+05 2024-05-10 08:42:02,466 INFO [main.py:798]
{rank 0/128} MD step = 428200 step time: 00:00:00.318797 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:42:19,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 49.515 -33862 5426.9 -39289 -39289 0.00024763 0.00012382 0.00026668 6.3637e+05 2024-05-10 08:42:54,706 INFO [main.py:798]
{rank 0/128} MD step = 428300 step time: 00:00:00.387383 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:43:09,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 49.789 -33886 5456.9 -39343 -39343 0.00019049 0.00011429 0.00046669 6.3652e+05 2024-05-10 08:43:47,834 INFO [main.py:798]
{rank 0/128} MD step = 428400 step time: 00:00:00.390284 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:44:06,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 49.439 -33930 5418.5 -39348 -39348 0.00020001 3.3335e-05 0.00041907 6.3669e+05 2024-05-10 08:44:42,607 INFO [main.py:798]
{rank 0/128} MD step = 428500 step time: 00:00:00.387986 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:44:58,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 50.221 -33802 5504.3 -39307 -39307 -0.00012382 0.00030478 0.00020001 6.3689e+05 2024-05-10 08:45:30,855 INFO [main.py:798]
{rank 0/128} MD step = 428600 step time: 00:00:00.348317 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:45:47,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 50.009 -33861 5481 -39342 -39342 0.00012858 0.00013334 0.00034288 6.37e+05 2024-05-10 08:46:18,466 INFO [main.py:798]
{rank 0/128} MD step = 428700 step time: 00:00:00.394271 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:46:47,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 50.391 -33817 5522.9 -39340 -39340 0.00020954 0.00010001 0.00024763 6.3717e+05 2024-05-10 08:47:18,052 INFO [main.py:798]
{rank 0/128} MD step = 428800 step time: 00:00:00.624539 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:47:33,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 49.678 -33846 5444.8 -39291 -39291 3.8097e-05 0.00026668 0.00038097 6.3734e+05 2024-05-10 08:48:06,864 INFO [main.py:798]
{rank 0/128} MD step = 428900 step time: 00:00:00.332978 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:48:19,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 50.961 -33752 5585.4 -39338 -39338 3.8097e-05 0.00011905 0.00034764 6.3749e+05 2024-05-10 08:48:51,917 INFO [main.py:798]
{rank 0/128} MD step = 429000 step time: 00:00:00.269158 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:49:09,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 49.55 -33918 5430.8 -39348 -39348 0.00023811 0.00011429 0.00032383 6.3764e+05 2024-05-10 08:49:44,557 INFO [main.py:798]
{rank 0/128} MD step = 429100 step time: 00:00:00.421186 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:50:00,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 50.109 -33698 5492 -39190 -39190 1.9049e-05 0.00019049 0.00029525 6.378e+05 2024-05-10 08:50:36,093 INFO [main.py:798]
{rank 0/128} MD step = 429200 step time: 00:00:00.342606 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:50:50,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 49.885 -33806 5467.4 -39274 -39274 0.00030478 0.00022858 0.00041431 6.3794e+05 2024-05-10 08:51:26,181 INFO [main.py:798]
{rank 0/128} MD step = 429300 step time: 00:00:00.296831 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:51:40,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 50.106 -33686 5491.7 -39178 -39178 0.00024763 0.00023811 0.0002524 6.3812e+05 2024-05-10 08:52:15,292 INFO [main.py:798]
{rank 0/128} MD step = 429400 step time: 00:00:00.302558 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:52:31,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 49.59 -33699 5435.2 -39134 -39134 0.00022858 0.00020001 0.00020477 6.3827e+05 2024-05-10 08:53:06,315 INFO [main.py:798]
{rank 0/128} MD step = 429500 step time: 00:00:00.292127 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:53:23,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 50.146 -33801 5496 -39297 -39297 0.00020954 7.6195e-05 0.00036193 6.384e+05 2024-05-10 08:53:59,461 INFO [main.py:798]
{rank 0/128} MD step = 429600 step time: 00:00:00.273883 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:54:20,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 50.256 -33750 5508.1 -39258 -39258 0.00015239 0.00028573 0.00034288 6.3854e+05 2024-05-10 08:54:57,898 INFO [main.py:798]
{rank 0/128} MD step = 429700 step time: 00:00:00.310147 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:55:12,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 50.293 -33723 5512.2 -39235 -39235 0.00020001 0.00011429 0.00048574 6.387e+05 2024-05-10 08:55:52,171 INFO [main.py:798]
{rank 0/128} MD step = 429800 step time: 00:00:00.302647 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:56:05,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 50.135 -33680 5494.8 -39175 -39175 0.00028573 3.8097e-05 0.00034288 6.3887e+05 2024-05-10 08:56:43,609 INFO [main.py:798]
{rank 0/128} MD step = 429900 step time: 00:00:00.330485 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:57:06,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 50.144 -33770 5495.8 -39266 -39266 0.00030478 9.5243e-06 0.00015239 6.3899e+05 2024-05-10 08:57:42,540 INFO [main.py:798]
{rank 0/128} MD step = 430000 step time: 00:00:00.429313 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:57:57,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 50.12 -33751 5493.2 -39245 -39245 0.00028573 -2.8573e-05 0.00026668 6.3915e+05 2024-05-10 08:58:32,955 INFO [main.py:798]
{rank 0/128} MD step = 430100 step time: 00:00:00.435973 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:58:46,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 50.391 -33646 5523 -39169 -39169 0.00026668 -0.00014048 0.0003905 6.393e+05 2024-05-10 08:59:16,126 INFO [main.py:798]
{rank 0/128} MD step = 430200 step time: 00:00:00.384351 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 08:59:33,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 50.102 -33900 5491.3 -39391 -39391 0.00024763 -3.8097e-05 0.00038097 6.3944e+05 2024-05-10 09:00:08,669 INFO [main.py:798]
{rank 0/128} MD step = 430300 step time: 00:00:00.343512 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:00:22,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 50.487 -33789 5533.4 -39323 -39323 0.00030478 -3.8097e-05 0.0003905 6.3962e+05 2024-05-10 09:00:57,188 INFO [main.py:798]
{rank 0/128} MD step = 430400 step time: 00:00:00.322912 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:01:14,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 50.247 -33765 5507.1 -39272 -39272 4.7622e-05 0.00020001 0.00044764 6.3977e+05 2024-05-10 09:01:46,339 INFO [main.py:798]
{rank 0/128} MD step = 430500 step time: 00:00:00.327648 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:02:06,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 49.666 -33646 5443.5 -39089 -39089 0.00022858 0.00022858 0.00039526 6.3994e+05 2024-05-10 09:02:37,065 INFO [main.py:798]
{rank 0/128} MD step = 430600 step time: 00:00:00.284473 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:02:51,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 49.549 -33815 5430.6 -39246 -39246 0.00011429 0.00015239 0.00022858 6.4007e+05 2024-05-10 09:03:23,950 INFO [main.py:798]
{rank 0/128} MD step = 430700 step time: 00:00:00.292390 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:03:46,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 50.093 -33858 5490.3 -39348 -39348 0.00023335 0.00024763 0.00017144 6.4024e+05 2024-05-10 09:04:22,347 INFO [main.py:798]
{rank 0/128} MD step = 430800 step time: 00:00:00.282780 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:04:46,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 50.367 -33778 5520.3 -39298 -39298 5.2384e-05 0.00025716 0.00041907 6.4041e+05 2024-05-10 09:05:22,167 INFO [main.py:798]
{rank 0/128} MD step = 430900 step time: 00:00:00.351473 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:05:48,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 49.914 -33908 5470.6 -39379 -39379 0.00022858 1.9049e-05 0.00036193 6.4056e+05 2024-05-10 09:06:16,544 INFO [main.py:798]
{rank 0/128} MD step = 431000 step time: 00:00:00.313103 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:06:30,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 50.251 -33706 5507.5 -39214 -39214 0.00012382 0.00018096 0.00027621 6.4075e+05 2024-05-10 09:07:05,967 INFO [main.py:798]
{rank 0/128} MD step = 431100 step time: 00:00:00.313144 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:07:19,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 50.269 -33710 5509.6 -39219 -39219 0.00011429 0.00017144 0.00045717 6.4089e+05 2024-05-10 09:07:54,311 INFO [main.py:798]
{rank 0/128} MD step = 431200 step time: 00:00:00.322178 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:08:07,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 50.502 -33743 5535.1 -39279 -39279 0.00015239 0.00018572 0.00028573 6.4103e+05 2024-05-10 09:08:42,671 INFO [main.py:798]
{rank 0/128} MD step = 431300 step time: 00:00:00.335020 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:08:59,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 50.63 -33779 5549.1 -39328 -39328 6.667e-05 6.667e-05 9.5243e-05 6.4119e+05 2024-05-10 09:09:32,966 INFO [main.py:798]
{rank 0/128} MD step = 431400 step time: 00:00:00.363310 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:09:47,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 50.224 -33774 5504.6 -39279 -39279 0.00027621 7.6195e-05 0.00034288 6.4135e+05 2024-05-10 09:10:19,336 INFO [main.py:798]
{rank 0/128} MD step = 431500 step time: 00:00:00.380410 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:10:45,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 50.588 -33697 5544.5 -39241 -39241 8.5719e-05 0.00026668 0.00035716 6.415e+05 2024-05-10 09:11:17,557 INFO [main.py:798]
{rank 0/128} MD step = 431600 step time: 00:00:00.409571 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:11:31,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 49.277 -33823 5400.8 -39224 -39224 0.00022858 -1.9049e-05 0.00044764 6.4166e+05 2024-05-10 09:12:08,107 INFO [main.py:798]
{rank 0/128} MD step = 431700 step time: 00:00:00.346065 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:12:22,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 49.966 -33767 5476.3 -39243 -39243 7.6195e-05 0 0.00047622 6.4183e+05 2024-05-10 09:12:57,765 INFO [main.py:798]
{rank 0/128} MD step = 431800 step time: 00:00:00.341796 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:13:14,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 50.382 -33763 5521.9 -39285 -39285 0.00032383 1.9049e-05 0.00040002 6.4199e+05 2024-05-10 09:13:51,285 INFO [main.py:798]
{rank 0/128} MD step = 431900 step time: 00:00:00.351177 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:14:11,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 50.278 -33756 5510.5 -39267 -39267 0.00015239 0.00013334 0.00040002 6.4211e+05 2024-05-10 09:14:45,407 INFO [main.py:798]
{rank 0/128} MD step = 432000 step time: 00:00:00.341048 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:14:59,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 50.356 -33787 5519.1 -39306 -39306 9.5243e-05 0 0.00037621 6.4229e+05 2024-05-10 09:15:32,934 INFO [main.py:798]
{rank 0/128} MD step = 432100 step time: 00:00:00.355733 Performance: 32.917 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:15:52,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 49.501 -33806 5425.4 -39231 -39231 9.5243e-05 0.00015239 0.00028573 6.4245e+05 2024-05-10 09:16:23,772 INFO [main.py:798]
{rank 0/128} MD step = 432200 step time: 00:00:00.352707 Performance: 32.917 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:16:39,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 49.534 -33824 5429 -39253 -39253 0.00017144 9.5243e-05 0.00022858 6.4258e+05 2024-05-10 09:17:12,568 INFO [main.py:798]
{rank 0/128} MD step = 432300 step time: 00:00:00.358120 Performance: 32.917 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:17:27,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 49.94 -33699 5473.5 -39173 -39173 0.00013334 -6.1908e-05 0.00041907 6.4276e+05 2024-05-10 09:18:03,146 INFO [main.py:798]
{rank 0/128} MD step = 432400 step time: 00:00:00.350114 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:18:28,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 49.602 -33778 5436.4 -39215 -39215 0.00015239 0.00012382 0.00045717 6.4292e+05 2024-05-10 09:19:03,600 INFO [main.py:798]
{rank 0/128} MD step = 432500 step time: 00:00:00.401731 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:19:18,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 49.902 -33837 5469.3 -39306 -39306 0.00011429 -9.5243e-06 0.00032383 6.4307e+05 2024-05-10 09:19:51,571 INFO [main.py:798]
{rank 0/128} MD step = 432600 step time: 00:00:00.379873 Performance: 32.917 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:20:07,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 50.1 -33780 5491 -39271 -39271 0.00022858 0.00010953 0.00045717 6.4324e+05 2024-05-10 09:20:39,903 INFO [main.py:798]
{rank 0/128} MD step = 432700 step time: 00:00:00.342441 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:20:55,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 50.242 -33733 5506.6 -39239 -39239 0.00019049 0.00011429 0.00038097 6.4341e+05 2024-05-10 09:21:29,749 INFO [main.py:798]
{rank 0/128} MD step = 432800 step time: 00:00:00.390488 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:21:47,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 50.082 -33762 5489 -39251 -39251 0.00015239 0.00028335 0.00034288 6.4356e+05 2024-05-10 09:22:20,147 INFO [main.py:798]
{rank 0/128} MD step = 432900 step time: 00:00:00.400485 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:22:34,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 50.285 -33689 5511.3 -39200 -39200 0.00020954 -0.00015239 0.00040002 6.4371e+05 2024-05-10 09:23:07,259 INFO [main.py:798]
{rank 0/128} MD step = 433000 step time: 00:00:00.424871 Performance: 32.919 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:23:24,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 49.833 -33763 5461.8 -39225 -39225 0.00017144 3.8097e-05 0.00028573 6.4389e+05 2024-05-10 09:23:52,860 INFO [main.py:798]
{rank 0/128} MD step = 433100 step time: 00:00:00.257001 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:24:08,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 49.911 -33785 5470.3 -39255 -39255 0.00029525 0.00022858 0.00046669 6.4403e+05 2024-05-10 09:24:42,360 INFO [main.py:798]
{rank 0/128} MD step = 433200 step time: 00:00:00.289063 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:24:56,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 50.199 -33714 5501.9 -39216 -39216 0.00017144 0.00019049 0.00027621 6.4421e+05 2024-05-10 09:25:37,262 INFO [main.py:798]
{rank 0/128} MD step = 433300 step time: 00:00:00.280676 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:25:52,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 50.053 -33761 5485.9 -39247 -39247 0.00024763 0.00017144 0.00030478 6.4437e+05 2024-05-10 09:26:29,696 INFO [main.py:798]
{rank 0/128} MD step = 433400 step time: 00:00:00.368099 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:26:53,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 50.15 -33781 5496.4 -39278 -39278 0.00019049 0.00023811 0.00038097 6.4454e+05 2024-05-10 09:27:29,240 INFO [main.py:798]
{rank 0/128} MD step = 433500 step time: 00:00:00.340616 Performance: 32.919 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:27:39,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 48.93 -33864 5362.8 -39226 -39226 0.00019049 -0.00015715 0.00029525 6.4468e+05 2024-05-10 09:28:18,513 INFO [main.py:798]
{rank 0/128} MD step = 433600 step time: 00:00:00.374232 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:28:35,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 49.214 -33821 5393.9 -39215 -39215 0.00024763 0.00017144 0.00037145 6.4484e+05 2024-05-10 09:29:04,049 INFO [main.py:798]
{rank 0/128} MD step = 433700 step time: 00:00:00.285979 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:29:20,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 50.478 -33767 5532.5 -39299 -39299 0.00022858 0.00011429 0.00034288 6.45e+05 2024-05-10 09:29:57,109 INFO [main.py:798]
{rank 0/128} MD step = 433800 step time: 00:00:00.323320 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:30:16,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 49.629 -33726 5439.4 -39166 -39166 0.00027621 0.00017144 0.0003524 6.4518e+05 2024-05-10 09:30:48,548 INFO [main.py:798]
{rank 0/128} MD step = 433900 step time: 00:00:00.327574 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:31:13,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 49.894 -33881 5468.4 -39349 -39349 0.00028573 7.6195e-05 0.00030002 6.453e+05 2024-05-10 09:31:46,629 INFO [main.py:798]
{rank 0/128} MD step = 434000 step time: 00:00:00.296691 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:32:02,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 50.103 -33842 5491.4 -39333 -39333 0.00020001 -3.3335e-05 0.00043812 6.4544e+05 2024-05-10 09:32:40,580 INFO [main.py:798]
{rank 0/128} MD step = 434100 step time: 00:00:00.302873 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:32:57,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 50.49 -33782 5533.8 -39316 -39316 0.00020954 5.7146e-05 0.00044288 6.4563e+05 2024-05-10 09:33:33,866 INFO [main.py:798]
{rank 0/128} MD step = 434200 step time: 00:00:00.444217 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:33:46,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 49.477 -33836 5422.8 -39259 -39259 0.00024763 -0.00015239 0.00026668 6.4579e+05 2024-05-10 09:34:22,588 INFO [main.py:798]
{rank 0/128} MD step = 434300 step time: 00:00:00.409374 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:34:35,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 49.535 -33865 5429.1 -39294 -39294 0.00015239 -5.7146e-05 0.00022858 6.4593e+05 2024-05-10 09:35:05,353 INFO [main.py:798]
{rank 0/128} MD step = 434400 step time: 00:00:00.366986 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:35:31,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 49.745 -33879 5452.1 -39331 -39331 0.00019525 4.7622e-05 0.00038097 6.4605e+05 2024-05-10 09:36:03,709 INFO [main.py:798]
{rank 0/128} MD step = 434500 step time: 00:00:00.334201 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:36:20,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 49.82 -33752 5460.3 -39212 -39212 0.00026668 0.00015239 0.00032383 6.4622e+05 2024-05-10 09:36:53,266 INFO [main.py:798]
{rank 0/128} MD step = 434600 step time: 00:00:00.410337 Performance: 32.921 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:37:12,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 50.368 -33702 5520.4 -39223 -39223 0.00028573 0.00015239 0.00033335 6.4638e+05 2024-05-10 09:37:41,175 INFO [main.py:798]
{rank 0/128} MD step = 434700 step time: 00:00:00.355351 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:37:58,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 50.165 -33790 5498.1 -39288 -39288 0.00017144 -0.00011429 0.00030478 6.4651e+05 2024-05-10 09:38:33,293 INFO [main.py:798]
{rank 0/128} MD step = 434800 step time: 00:00:00.338352 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:38:47,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 50.722 -33680 5559.1 -39240 -39240 0.00026668 7.6195e-05 0.00023811 6.4666e+05 2024-05-10 09:39:20,173 INFO [main.py:798]
{rank 0/128} MD step = 434900 step time: 00:00:00.284189 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:39:37,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 50.303 -33670 5513.3 -39184 -39184 0 0.00013334 0.00041907 6.4682e+05 2024-05-10 09:40:09,284 INFO [main.py:798]
{rank 0/128} MD step = 435000 step time: 00:00:00.292167 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:40:27,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 49.837 -33733 5462.2 -39195 -39195 0.00017144 7.6195e-05 0.00043812 6.4699e+05 2024-05-10 09:40:58,946 INFO [main.py:798]
{rank 0/128} MD step = 435100 step time: 00:00:00.275754 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:41:18,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 50.774 -33614 5564.9 -39179 -39179 0.00027621 -0.00010477 0.00017144 6.4716e+05 2024-05-10 09:41:52,089 INFO [main.py:798]
{rank 0/128} MD step = 435200 step time: 00:00:00.275516 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:42:09,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 50.068 -33794 5487.5 -39282 -39282 0.00017144 -3.8097e-05 0.00032383 6.4729e+05 2024-05-10 09:42:47,614 INFO [main.py:798]
{rank 0/128} MD step = 435300 step time: 00:00:00.297294 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:43:04,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 49.4 -33975 5414.3 -39390 -39390 0.00020954 1.9049e-05 0.00026668 6.4744e+05 2024-05-10 09:43:39,556 INFO [main.py:798]
{rank 0/128} MD step = 435400 step time: 00:00:00.329084 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:43:55,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 50.052 -33788 5485.8 -39274 -39274 0.00020001 -0.00018096 0.00020954 6.4761e+05 2024-05-10 09:44:28,013 INFO [main.py:798]
{rank 0/128} MD step = 435500 step time: 00:00:00.346651 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:44:42,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 50.033 -33865 5483.6 -39348 -39348 0.00013334 0.00020954 0.00017144 6.4777e+05 2024-05-10 09:45:17,164 INFO [main.py:798]
{rank 0/128} MD step = 435600 step time: 00:00:00.349383 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:45:32,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 49.694 -33828 5446.6 -39274 -39274 0.00016191 0.00014287 0.00038097 6.4795e+05 2024-05-10 09:46:08,189 INFO [main.py:798]
{rank 0/128} MD step = 435700 step time: 00:00:00.367496 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:46:20,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 50.303 -33789 5513.3 -39302 -39302 0.00022858 -4.7622e-05 0.00045717 6.481e+05 2024-05-10 09:47:01,450 INFO [main.py:798]
{rank 0/128} MD step = 435800 step time: 00:00:00.390950 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:47:17,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 49.532 -33790 5428.7 -39219 -39219 0.00022858 7.6195e-05 0.00026668 6.4827e+05 2024-05-10 09:47:52,008 INFO [main.py:798]
{rank 0/128} MD step = 435900 step time: 00:00:00.422930 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:48:14,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 50.06 -33788 5486.6 -39275 -39275 0.00015715 -2.8573e-05 0.00033335 6.484e+05 2024-05-10 09:48:48,956 INFO [main.py:798]
{rank 0/128} MD step = 436000 step time: 00:00:00.405951 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:49:05,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 49.798 -33761 5457.9 -39219 -39219 0.00028573 0.00013334 0.00041907 6.4856e+05 2024-05-10 09:49:33,800 INFO [main.py:798]
{rank 0/128} MD step = 436100 step time: 00:00:00.311978 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:49:52,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 49.078 -33866 5379.1 -39245 -39245 0.00028573 0.00016191 0.0004405 6.4869e+05 2024-05-10 09:50:24,300 INFO [main.py:798]
{rank 0/128} MD step = 436200 step time: 00:00:00.291024 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:50:41,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 50.134 -33742 5494.8 -39236 -39236 0.00015239 5.7146e-05 0.00036193 6.4885e+05 2024-05-10 09:51:11,389 INFO [main.py:798]
{rank 0/128} MD step = 436300 step time: 00:00:00.285086 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:51:31,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 50.233 -33714 5505.6 -39219 -39219 0.00015715 9.5243e-05 0.00022858 6.4902e+05 2024-05-10 09:52:08,765 INFO [main.py:798]
{rank 0/128} MD step = 436400 step time: 00:00:00.259400 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:52:24,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 49.605 -33803 5436.8 -39240 -39240 0.00022858 0.00022858 0.00036669 6.4916e+05 2024-05-10 09:52:59,880 INFO [main.py:798]
{rank 0/128} MD step = 436500 step time: 00:00:00.292029 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:53:15,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 50.304 -33799 5513.4 -39313 -39313 0.0002143 0.00019049 0.00025716 6.4929e+05 2024-05-10 09:53:51,733 INFO [main.py:798]
{rank 0/128} MD step = 436600 step time: 00:00:00.328809 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:54:15,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 49.781 -33786 5456.1 -39242 -39242 0.00011905 0.0002524 0.00045717 6.4945e+05 2024-05-10 09:54:50,317 INFO [main.py:798]
{rank 0/128} MD step = 436700 step time: 00:00:00.354154 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:55:06,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 49.305 -33822 5403.9 -39226 -39226 0.00023811 0.00025716 0.00041907 6.4965e+05 2024-05-10 09:55:37,108 INFO [main.py:798]
{rank 0/128} MD step = 436800 step time: 00:00:00.294821 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:55:55,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 50.302 -33820 5513.1 -39334 -39334 0.00030478 9.5243e-05 0.00016668 6.4979e+05 2024-05-10 09:56:30,960 INFO [main.py:798]
{rank 0/128} MD step = 436900 step time: 00:00:00.278955 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:56:45,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 49.529 -33858 5428.4 -39286 -39286 0.00028573 3.8097e-05 0.00030478 6.4994e+05 2024-05-10 09:57:23,011 INFO [main.py:798]
{rank 0/128} MD step = 437000 step time: 00:00:00.306685 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:57:41,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 49.867 -33774 5465.5 -39240 -39240 1.9049e-05 6.1908e-05 0.00024287 6.5009e+05 2024-05-10 09:58:14,629 INFO [main.py:798]
{rank 0/128} MD step = 437100 step time: 00:00:00.285223 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:58:29,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 50.399 -33642 5523.8 -39166 -39166 0.00022858 0.00015239 0.0004286 6.5028e+05 2024-05-10 09:59:05,973 INFO [main.py:798]
{rank 0/128} MD step = 437200 step time: 00:00:00.309727 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 09:59:26,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 50.654 -33697 5551.8 -39249 -39249 0.00023811 0.00015239 0.00047622 6.5043e+05 2024-05-10 10:00:05,685 INFO [main.py:798]
{rank 0/128} MD step = 437300 step time: 00:00:00.408870 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:00:21,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 50.229 -33740 5505.2 -39245 -39245 0.00019049 -1.9049e-05 0.00045717 6.5058e+05 2024-05-10 10:00:54,130 INFO [main.py:798]
{rank 0/128} MD step = 437400 step time: 00:00:00.385229 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:01:10,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 50.232 -33652 5505.5 -39158 -39158 0.00027621 -5.7146e-05 0.0003143 6.5074e+05 2024-05-10 10:01:41,639 INFO [main.py:798]
{rank 0/128} MD step = 437500 step time: 00:00:00.386301 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:01:58,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 49.669 -33719 5443.8 -39163 -39163 0.00013334 6.667e-05 0.00029525 6.5089e+05 2024-05-10 10:02:28,785 INFO [main.py:798]
{rank 0/128} MD step = 437600 step time: 00:00:00.289941 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:02:44,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 50.235 -33694 5505.8 -39200 -39200 0.00011429 -0.00012382 0.00045717 6.5104e+05 2024-05-10 10:03:18,678 INFO [main.py:798]
{rank 0/128} MD step = 437700 step time: 00:00:00.286363 Performance: 32.927 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:03:36,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 49.758 -33688 5453.5 -39142 -39142 0.00024763 -7.6195e-05 0.00037621 6.5121e+05 2024-05-10 10:04:12,435 INFO [main.py:798]
{rank 0/128} MD step = 437800 step time: 00:00:00.310885 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:04:33,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 49.981 -33753 5478 -39231 -39231 0.00015239 4.7622e-05 0.00017144 6.5135e+05 2024-05-10 10:05:08,272 INFO [main.py:798]
{rank 0/128} MD step = 437900 step time: 00:00:00.287752 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:05:23,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 49.432 -33679 5417.8 -39097 -39097 0.00030478 0.00015239 0.00045717 6.5153e+05 2024-05-10 10:06:01,046 INFO [main.py:798]
{rank 0/128} MD step = 438000 step time: 00:00:00.334882 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:06:18,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 50.658 -33682 5552.2 -39234 -39234 0.00020001 0.00012382 0.00026668 6.5165e+05 2024-05-10 10:06:56,745 INFO [main.py:798]
{rank 0/128} MD step = 438100 step time: 00:00:00.384269 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:07:17,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 50.554 -33650 5540.8 -39191 -39191 0.00024763 -5.7146e-05 0.00038097 6.5181e+05 2024-05-10 10:07:57,750 INFO [main.py:798]
{rank 0/128} MD step = 438200 step time: 00:00:00.367113 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:08:16,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 50.203 -33812 5502.4 -39314 -39314 0.00026192 0.00020954 0.0004905 6.5196e+05 2024-05-10 10:08:52,543 INFO [main.py:798]
{rank 0/128} MD step = 438300 step time: 00:00:00.362978 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:09:09,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 50.694 -33686 5556.1 -39242 -39242 0.00021906 0.00020001 0.00030478 6.5211e+05 2024-05-10 10:09:45,457 INFO [main.py:798]
{rank 0/128} MD step = 438400 step time: 00:00:00.395464 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:10:01,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 49.295 -33824 5402.8 -39227 -39227 0.00026668 0.00011429 0.00041907 6.5229e+05 2024-05-10 10:10:34,993 INFO [main.py:798]
{rank 0/128} MD step = 438500 step time: 00:00:00.316944 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:10:57,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 49.777 -33768 5455.6 -39224 -39224 0.00028573 0.00024763 0.00032383 6.5243e+05 2024-05-10 10:11:32,197 INFO [main.py:798]
{rank 0/128} MD step = 438600 step time: 00:00:00.407297 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:11:47,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 50.042 -33766 5484.7 -39251 -39251 0.00015239 0.00013334 0.00040002 6.5259e+05 2024-05-10 10:12:24,676 INFO [main.py:798]
{rank 0/128} MD step = 438700 step time: 00:00:00.396189 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:12:43,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 50.225 -33704 5504.7 -39209 -39209 0.00017144 7.6195e-05 0.00037145 6.5277e+05 2024-05-10 10:13:22,067 INFO [main.py:798]
{rank 0/128} MD step = 438800 step time: 00:00:00.337078 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:13:40,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 49.724 -33881 5449.8 -39331 -39331 0.00028573 -3.8097e-05 0.00041907 6.529e+05 2024-05-10 10:14:15,585 INFO [main.py:798]
{rank 0/128} MD step = 438900 step time: 00:00:00.316972 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:14:36,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 50.486 -33713 5533.3 -39246 -39246 0.00011429 9.5243e-05 0.00022858 6.5306e+05 2024-05-10 10:15:08,482 INFO [main.py:798]
{rank 0/128} MD step = 439000 step time: 00:00:00.274572 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:15:24,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 50.414 -33797 5525.5 -39323 -39323 0.00020954 3.8097e-05 0.00026668 6.5322e+05 2024-05-10 10:16:03,753 INFO [main.py:798]
{rank 0/128} MD step = 439100 step time: 00:00:00.282495 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:16:22,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 50.33 -33607 5516.2 -39123 -39123 0.00020954 9.5243e-05 0.00043812 6.5338e+05 2024-05-10 10:17:00,136 INFO [main.py:798]
{rank 0/128} MD step = 439200 step time: 00:00:00.271696 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:17:21,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 49.476 -33784 5422.6 -39207 -39207 0.00020001 0.00015239 0.00045717 6.5354e+05 2024-05-10 10:17:54,013 INFO [main.py:798]
{rank 0/128} MD step = 439300 step time: 00:00:00.304730 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:18:10,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 49.369 -33761 5410.9 -39172 -39172 3.8097e-05 -4.7622e-05 0.00052384 6.5372e+05 2024-05-10 10:18:45,091 INFO [main.py:798]
{rank 0/128} MD step = 439400 step time: 00:00:00.381602 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:19:02,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 49.77 -33816 5454.9 -39270 -39270 0.00015239 -1.9049e-05 0.00030478 6.5389e+05 2024-05-10 10:19:35,750 INFO [main.py:798]
{rank 0/128} MD step = 439500 step time: 00:00:00.389093 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:19:53,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 50.614 -33793 5547.3 -39340 -39340 0.00015239 -2.8573e-05 0.00036669 6.5402e+05 2024-05-10 10:20:27,212 INFO [main.py:798]
{rank 0/128} MD step = 439600 step time: 00:00:00.390981 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:20:46,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 50.584 -33756 5544.1 -39300 -39300 7.6195e-05 0.00023811 0.00027144 6.5417e+05 2024-05-10 10:21:20,728 INFO [main.py:798]
{rank 0/128} MD step = 439700 step time: 00:00:00.437973 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:21:40,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 50.133 -33733 5494.7 -39227 -39227 0.00036193 0.00018096 0.00026668 6.5433e+05 2024-05-10 10:22:13,569 INFO [main.py:798]
{rank 0/128} MD step = 439800 step time: 00:00:00.357236 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:22:27,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 49.533 -33931 5428.9 -39360 -39360 0.00030478 7.6195e-05 0.0003524 6.5447e+05 2024-05-10 10:23:00,566 INFO [main.py:798]
{rank 0/128} MD step = 439900 step time: 00:00:00.322431 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:23:16,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 49.924 -33793 5471.7 -39265 -39265 2.8573e-05 8.5719e-05 7.6195e-05 6.5465e+05 2024-05-10 10:23:54,511 INFO [main.py:798]
{rank 0/128} MD step = 440000 step time: 00:00:00.358837 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:24:09,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 49.586 -33724 5434.6 -39159 -39159 0.00026668 0.00015239 0.00045717 6.5482e+05 2024-05-10 10:24:41,201 INFO [main.py:798]
{rank 0/128} MD step = 440100 step time: 00:00:00.317882 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:24:56,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 49.421 -33783 5416.6 -39200 -39200 0.00018096 0.00011429 0.00019049 6.5498e+05 2024-05-10 10:25:25,542 INFO [main.py:798]
{rank 0/128} MD step = 440200 step time: 00:00:00.315691 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:25:46,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 50.114 -33656 5492.6 -39148 -39148 0.00026668 7.6195e-05 0.00045717 6.5516e+05 2024-05-10 10:26:21,809 INFO [main.py:798]
{rank 0/128} MD step = 440300 step time: 00:00:00.376817 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:26:38,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 50.253 -33638 5507.8 -39146 -39146 0.00016191 0.00016191 0.00023811 6.5529e+05 2024-05-10 10:27:17,722 INFO [main.py:798]
{rank 0/128} MD step = 440400 step time: 00:00:00.392785 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:27:33,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 50.532 -33619 5538.4 -39157 -39157 0.00028573 9.0481e-05 0.00045717 6.5545e+05 2024-05-10 10:28:09,601 INFO [main.py:798]
{rank 0/128} MD step = 440500 step time: 00:00:00.350698 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:28:26,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 50.1 -33696 5491 -39187 -39187 0.00017144 0.00015239 0.0002143 6.5559e+05 2024-05-10 10:29:03,494 INFO [main.py:798]
{rank 0/128} MD step = 440600 step time: 00:00:00.347157 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:29:18,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 50.192 -33768 5501.1 -39270 -39270 0.00011429 0.00013334 0.00032383 6.5572e+05 2024-05-10 10:29:54,713 INFO [main.py:798]
{rank 0/128} MD step = 440700 step time: 00:00:00.375509 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:30:07,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 50.787 -33762 5566.3 -39328 -39328 0.00020954 0.00026668 0.0003524 6.5588e+05 2024-05-10 10:30:41,848 INFO [main.py:798]
{rank 0/128} MD step = 440800 step time: 00:00:00.370998 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:30:56,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 50.016 -33678 5481.8 -39160 -39160 0.00022858 0.00015239 0.00040002 6.5607e+05 2024-05-10 10:31:29,728 INFO [main.py:798]
{rank 0/128} MD step = 440900 step time: 00:00:00.340915 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:31:46,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 49.844 -33848 5462.9 -39311 -39311 0.00034288 0.00013334 0.00028573 6.562e+05 2024-05-10 10:32:20,487 INFO [main.py:798]
{rank 0/128} MD step = 441000 step time: 00:00:00.342821 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:32:35,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 50.443 -33718 5528.6 -39247 -39247 0.00029525 0.00015239 0.00047622 6.5636e+05 2024-05-10 10:33:08,523 INFO [main.py:798]
{rank 0/128} MD step = 441100 step time: 00:00:00.333274 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:33:24,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 50.782 -33676 5565.8 -39242 -39242 0.00024763 9.5243e-05 0.00040955 6.5654e+05 2024-05-10 10:33:56,842 INFO [main.py:798]
{rank 0/128} MD step = 441200 step time: 00:00:00.310739 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:34:18,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 49.908 -33837 5470 -39307 -39307 0.00022858 9.5243e-05 0.00028573 6.5667e+05 2024-05-10 10:34:52,252 INFO [main.py:798]
{rank 0/128} MD step = 441300 step time: 00:00:00.321372 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:35:07,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 49.558 -33943 5431.6 -39375 -39375 0.00022858 7.6195e-05 0.00032383 6.5681e+05 2024-05-10 10:35:44,398 INFO [main.py:798]
{rank 0/128} MD step = 441400 step time: 00:00:00.313229 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:36:01,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 50.06 -33747 5486.6 -39234 -39234 0.00023811 9.5243e-05 0.00034288 6.57e+05 2024-05-10 10:36:36,387 INFO [main.py:798]
{rank 0/128} MD step = 441500 step time: 00:00:00.302688 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 10:36:50,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 50.576 -33687 5543.2 -39230 -39230 0.00015239 0.00015239 0.00026668 6.5716e+05 2024-05-10 10:37:25,419 INFO [main.py:798]
{rank 0/128} MD step = 441600 step time: 00:00:00.324055 Performance: 32.927 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:37:38,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 49.482 -33833 5423.3 -39257 -39257 0.00018572 -8.5719e-05 0.00028573 6.5731e+05 2024-05-10 10:38:14,635 INFO [main.py:798]
{rank 0/128} MD step = 441700 step time: 00:00:00.327862 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:38:31,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 50.363 -33702 5519.9 -39222 -39222 0.00025716 0.00013334 0.00029525 6.5745e+05 2024-05-10 10:39:05,139 INFO [main.py:798]
{rank 0/128} MD step = 441800 step time: 00:00:00.330337 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:39:19,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 50.823 -33653 5570.2 -39223 -39223 0.00017144 0.00024287 0.00041907 6.5761e+05 2024-05-10 10:39:54,123 INFO [main.py:798]
{rank 0/128} MD step = 441900 step time: 00:00:00.317358 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:40:09,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 50.534 -33733 5538.6 -39271 -39271 0.00019049 0.00014287 0.00043812 6.5776e+05 2024-05-10 10:40:44,955 INFO [main.py:798]
{rank 0/128} MD step = 442000 step time: 00:00:00.314923 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:40:58,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 50.344 -33714 5517.8 -39232 -39232 0.00013334 0 0.00037145 6.5795e+05 2024-05-10 10:41:35,568 INFO [main.py:798]
{rank 0/128} MD step = 442100 step time: 00:00:00.329959 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:41:52,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 49.64 -33833 5440.7 -39273 -39273 0.00028573 1.9049e-05 0.00034288 6.5811e+05 2024-05-10 10:42:28,020 INFO [main.py:798]
{rank 0/128} MD step = 442200 step time: 00:00:00.307024 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:42:41,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 49.37 -33997 5411 -39408 -39408 0 0.00019049 0.00032383 6.5825e+05 2024-05-10 10:43:16,281 INFO [main.py:798]
{rank 0/128} MD step = 442300 step time: 00:00:00.778909 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:43:31,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 49.766 -33769 5454.4 -39224 -39224 0.0002143 -7.6195e-05 0.00029525 6.5842e+05 2024-05-10 10:44:04,849 INFO [main.py:798]
{rank 0/128} MD step = 442400 step time: 00:00:00.388620 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:44:21,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 49.659 -33816 5442.7 -39259 -39259 0.00015239 0.00013334 0.00043812 6.5856e+05 2024-05-10 10:44:53,882 INFO [main.py:798]
{rank 0/128} MD step = 442500 step time: 00:00:00.362956 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:45:08,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 49.934 -33762 5472.8 -39235 -39235 0.00019049 0.00016191 0.00022858 6.5871e+05 2024-05-10 10:45:44,820 INFO [main.py:798]
{rank 0/128} MD step = 442600 step time: 00:00:00.326304 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:45:58,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 49.88 -33884 5466.9 -39351 -39351 0.00023335 0.00014763 0.00038097 6.5884e+05 2024-05-10 10:46:33,012 INFO [main.py:798]
{rank 0/128} MD step = 442700 step time: 00:00:00.326155 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:46:48,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 50.141 -33754 5495.5 -39250 -39250 0.00010477 0.00022858 0.00028573 6.5902e+05 2024-05-10 10:47:23,242 INFO [main.py:798]
{rank 0/128} MD step = 442800 step time: 00:00:00.330346 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:47:38,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 50.495 -33783 5534.3 -39318 -39318 0.00038097 -3.3335e-05 0.00040955 6.5916e+05 2024-05-10 10:48:14,084 INFO [main.py:798]
{rank 0/128} MD step = 442900 step time: 00:00:00.339118 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:48:25,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 49.724 -33778 5449.9 -39228 -39228 0.00017144 4.7622e-05 0.00040955 6.5931e+05 2024-05-10 10:49:07,498 INFO [main.py:798]
{rank 0/128} MD step = 443000 step time: 00:00:00.348827 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:49:25,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 50.064 -33793 5487.1 -39280 -39280 0.00017144 0.00026668 0.00032383 6.5945e+05 2024-05-10 10:50:00,535 INFO [main.py:798]
{rank 0/128} MD step = 443100 step time: 00:00:00.308646 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:50:13,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 49.369 -33918 5410.9 -39329 -39329 0.00021906 3.8097e-05 0.00038097 6.5962e+05 2024-05-10 10:50:49,643 INFO [main.py:798]
{rank 0/128} MD step = 443200 step time: 00:00:00.456800 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:51:03,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 49.68 -33741 5445 -39186 -39186 0.00022858 3.8097e-05 0.00034288 6.598e+05 2024-05-10 10:51:34,576 INFO [main.py:798]
{rank 0/128} MD step = 443300 step time: 00:00:00.422482 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:51:54,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 50.085 -33763 5489.4 -39253 -39253 0.00028573 0.00013334 0.00022858 6.5995e+05 2024-05-10 10:52:27,087 INFO [main.py:798]
{rank 0/128} MD step = 443400 step time: 00:00:00.393514 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:52:41,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 48.94 -33837 5363.9 -39200 -39200 0.00022858 -3.8097e-05 0.00016191 6.6008e+05 2024-05-10 10:53:16,241 INFO [main.py:798]
{rank 0/128} MD step = 443500 step time: 00:00:00.416050 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:53:28,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 50.09 -33757 5489.9 -39247 -39247 0.00020954 0.00015239 0.00039764 6.6023e+05 2024-05-10 10:54:04,185 INFO [main.py:798]
{rank 0/128} MD step = 443600 step time: 00:00:00.310094 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:54:33,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 50.42 -33688 5526.1 -39214 -39214 0.00022858 0.00026668 0.00026668 6.6038e+05 2024-05-10 10:55:05,367 INFO [main.py:798]
{rank 0/128} MD step = 443700 step time: 00:00:00.293938 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:55:24,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 50.699 -33754 5556.6 -39311 -39311 0.00030478 0.00022858 0.00036193 6.6055e+05 2024-05-10 10:56:01,288 INFO [main.py:798]
{rank 0/128} MD step = 443800 step time: 00:00:00.308972 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:56:23,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 50.522 -33654 5537.3 -39191 -39191 0.00022858 0.00022858 0.0004286 6.6072e+05 2024-05-10 10:56:56,773 INFO [main.py:798]
{rank 0/128} MD step = 443900 step time: 00:00:00.311517 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:57:13,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 50.146 -33630 5496 -39126 -39126 0.00030478 5.7146e-05 0.00015239 6.6088e+05 2024-05-10 10:57:51,719 INFO [main.py:798]
{rank 0/128} MD step = 444000 step time: 00:00:00.305029 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:58:11,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 50.044 -33738 5484.9 -39223 -39223 0.00017144 -2.8573e-05 0.00037145 6.6103e+05 2024-05-10 10:58:49,207 INFO [main.py:798]
{rank 0/128} MD step = 444100 step time: 00:00:00.281616 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:59:06,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 51.027 -33667 5592.6 -39260 -39260 0.00022858 9.5243e-05 0.00047622 6.612e+05 2024-05-10 10:59:43,412 INFO [main.py:798]
{rank 0/128} MD step = 444200 step time: 00:00:00.272650 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 10:59:58,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 49.843 -33853 5462.8 -39315 -39315 0.00036193 0.00023811 0.00026668 6.6137e+05 2024-05-10 11:00:35,575 INFO [main.py:798]
{rank 0/128} MD step = 444300 step time: 00:00:00.313756 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:00:53,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 49.845 -33760 5463.1 -39223 -39223 0.00038097 0.00018096 0.00039526 6.6153e+05 2024-05-10 11:01:27,531 INFO [main.py:798]
{rank 0/128} MD step = 444400 step time: 00:00:00.310799 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:01:46,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 49.568 -33829 5432.7 -39262 -39262 0.00020954 7.6195e-05 0.00028573 6.6168e+05 2024-05-10 11:02:22,624 INFO [main.py:798]
{rank 0/128} MD step = 444500 step time: 00:00:00.335935 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:02:39,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 49.79 -33725 5457.1 -39182 -39182 0.00017144 0.0001762 0.00028573 6.6185e+05 2024-05-10 11:03:09,979 INFO [main.py:798]
{rank 0/128} MD step = 444600 step time: 00:00:00.306760 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:03:25,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 49.596 -33824 5435.8 -39260 -39260 0.00026668 -6.667e-05 0.00032383 6.6198e+05 2024-05-10 11:03:59,277 INFO [main.py:798]
{rank 0/128} MD step = 444700 step time: 00:00:00.284746 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:05:12,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 49.952 -33714 5474.8 -39189 -39189 0.00028573 -6.667e-05 0.00041907 6.6217e+05 2024-05-10 11:05:43,606 INFO [main.py:798]
{rank 0/128} MD step = 444800 step time: 00:00:00.284334 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:06:00,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 50.541 -33616 5539.4 -39156 -39156 0.00020239 7.6195e-05 0.0003524 6.6235e+05 2024-05-10 11:06:36,355 INFO [main.py:798]
{rank 0/128} MD step = 444900 step time: 00:00:00.321268 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:06:55,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 50.693 -33615 5556 -39171 -39171 0.00026668 -0.00010953 0.00049527 6.6246e+05 2024-05-10 11:07:27,333 INFO [main.py:798]
{rank 0/128} MD step = 445000 step time: 00:00:00.283817 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:07:59,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 49.931 -33800 5472.5 -39273 -39273 0.00011429 0.00026668 0.00040955 6.6261e+05 2024-05-10 11:08:33,834 INFO [main.py:798]
{rank 0/128} MD step = 445100 step time: 00:00:00.297386 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:08:52,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 49.588 -33777 5434.9 -39211 -39211 0.00028097 0.00021906 0.00037145 6.6276e+05 2024-05-10 11:09:26,383 INFO [main.py:798]
{rank 0/128} MD step = 445200 step time: 00:00:00.298420 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:09:39,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 51.019 -33662 5591.7 -39254 -39254 0.00018096 0.00016191 0.00036193 6.6292e+05 2024-05-10 11:10:16,120 INFO [main.py:798]
{rank 0/128} MD step = 445300 step time: 00:00:00.370810 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:10:35,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 49.834 -33719 5461.8 -39181 -39181 0.00026668 -7.6195e-05 0.00026668 6.6305e+05 2024-05-10 11:11:12,730 INFO [main.py:798]
{rank 0/128} MD step = 445400 step time: 00:00:00.374130 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:11:28,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 49.704 -33698 5447.6 -39146 -39146 0 2.8573e-05 0.00041907 6.632e+05 2024-05-10 11:12:02,083 INFO [main.py:798]
{rank 0/128} MD step = 445500 step time: 00:00:00.363984 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:12:20,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 49.904 -33653 5469.5 -39123 -39123 0.00021906 7.6195e-05 0.00025716 6.6337e+05 2024-05-10 11:12:52,762 INFO [main.py:798]
{rank 0/128} MD step = 445600 step time: 00:00:00.321366 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:13:07,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 49.812 -33726 5459.5 -39186 -39186 0.00019049 -1.9049e-05 0.0003905 6.635e+05 2024-05-10 11:13:40,163 INFO [main.py:798]
{rank 0/128} MD step = 445700 step time: 00:00:00.349138 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:13:57,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 50.931 -33670 5582.1 -39252 -39252 0.00020954 1.9049e-05 0.00038097 6.6366e+05 2024-05-10 11:14:31,720 INFO [main.py:798]
{rank 0/128} MD step = 445800 step time: 00:00:00.360084 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:14:43,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 49.214 -33877 5393.9 -39270 -39270 7.6195e-05 3.8097e-05 0.00028573 6.6379e+05 2024-05-10 11:15:20,184 INFO [main.py:798]
{rank 0/128} MD step = 445900 step time: 00:00:00.386989 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:15:35,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 49.536 -33807 5429.2 -39236 -39236 0.00034288 0.00015239 0.00026668 6.6396e+05 2024-05-10 11:16:08,058 INFO [main.py:798]
{rank 0/128} MD step = 446000 step time: 00:00:00.388069 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:16:21,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 49.788 -33796 5456.8 -39253 -39253 0.00011429 -2.8573e-05 0.00050479 6.641e+05 2024-05-10 11:16:52,917 INFO [main.py:798]
{rank 0/128} MD step = 446100 step time: 00:00:00.301840 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:17:15,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 50.271 -33720 5509.7 -39229 -39229 0.00025716 -0.00013334 0.00025716 6.6427e+05 2024-05-10 11:17:47,452 INFO [main.py:798]
{rank 0/128} MD step = 446200 step time: 00:00:00.331391 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:18:07,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 49.839 -33851 5462.4 -39313 -39313 0.00020954 7.6195e-05 0.00041907 6.6439e+05 2024-05-10 11:18:40,036 INFO [main.py:798]
{rank 0/128} MD step = 446300 step time: 00:00:00.350647 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:18:53,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 49.981 -33830 5477.9 -39308 -39308 0.00030478 0.00019049 0.00032383 6.6455e+05 2024-05-10 11:19:26,876 INFO [main.py:798]
{rank 0/128} MD step = 446400 step time: 00:00:00.320387 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:19:40,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 49.874 -33703 5466.3 -39169 -39169 0.00028097 0.00019049 0.00045717 6.6471e+05 2024-05-10 11:20:14,699 INFO [main.py:798]
{rank 0/128} MD step = 446500 step time: 00:00:00.316677 Performance: 32.927 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:20:33,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 49.613 -33812 5437.7 -39250 -39250 0.00012382 0.00010477 0.0004286 6.6485e+05 2024-05-10 11:21:08,157 INFO [main.py:798]
{rank 0/128} MD step = 446600 step time: 00:00:00.335142 Performance: 32.927 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:21:21,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 50.062 -33703 5486.9 -39190 -39190 0.00020954 0.00019049 0.00020001 6.6503e+05 2024-05-10 11:21:56,059 INFO [main.py:798]
{rank 0/128} MD step = 446700 step time: 00:00:00.364956 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:22:21,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 49.763 -33854 5454.1 -39308 -39308 0.00024763 0.00024287 0.00053336 6.6515e+05 2024-05-10 11:22:56,164 INFO [main.py:798]
{rank 0/128} MD step = 446800 step time: 00:00:00.369176 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:23:11,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 49.694 -33752 5446.5 -39198 -39198 0.00034288 0.0002524 0.00041907 6.6533e+05 2024-05-10 11:23:44,249 INFO [main.py:798]
{rank 0/128} MD step = 446900 step time: 00:00:00.375808 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:24:02,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 50.33 -33592 5516.3 -39108 -39108 0.00022858 0.00010477 0.00026668 6.6548e+05 2024-05-10 11:24:36,168 INFO [main.py:798]
{rank 0/128} MD step = 447000 step time: 00:00:00.405404 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:24:48,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 50.292 -33670 5512.1 -39182 -39182 0.00019049 0.00022858 0.00038097 6.6562e+05 2024-05-10 11:25:20,504 INFO [main.py:798]
{rank 0/128} MD step = 447100 step time: 00:00:00.351241 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:25:34,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 49.296 -33790 5402.9 -39193 -39193 0.00015239 0.0001381 0.00011905 6.6577e+05 2024-05-10 11:26:07,410 INFO [main.py:798]
{rank 0/128} MD step = 447200 step time: 00:00:00.323657 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:26:20,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 49.082 -33769 5379.5 -39148 -39148 0.00022858 0.00015239 0.00041907 6.6593e+05 2024-05-10 11:26:58,106 INFO [main.py:798]
{rank 0/128} MD step = 447300 step time: 00:00:00.317108 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:27:11,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 50.126 -33745 5493.8 -39239 -39239 0.00026668 0.00021906 0.00026668 6.6609e+05 2024-05-10 11:27:44,900 INFO [main.py:798]
{rank 0/128} MD step = 447400 step time: 00:00:00.333806 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:27:56,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 50.037 -33759 5484.1 -39243 -39243 0.00026668 0.00022858 0.00022858 6.6625e+05 2024-05-10 11:28:30,333 INFO [main.py:798]
{rank 0/128} MD step = 447500 step time: 00:00:00.273858 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:29:28,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 49.886 -33762 5467.5 -39229 -39229 0.00026668 5.7146e-05 0.00017144 6.664e+05 2024-05-10 11:30:02,082 INFO [main.py:798]
{rank 0/128} MD step = 447600 step time: 00:00:00.379938 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:30:18,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 49.759 -33709 5453.7 -39163 -39163 0.00018572 3.8097e-05 0.0003524 6.6656e+05 2024-05-10 11:30:53,023 INFO [main.py:798]
{rank 0/128} MD step = 447700 step time: 00:00:00.410567 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:31:12,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 50.03 -33741 5483.3 -39225 -39225 0.00010477 9.5243e-05 0.00044526 6.6669e+05 2024-05-10 11:31:51,617 INFO [main.py:798]
{rank 0/128} MD step = 447800 step time: 00:00:00.410254 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:32:04,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 50.646 -33659 5550.8 -39210 -39210 0.0001381 0 0.00028573 6.6686e+05 2024-05-10 11:32:37,268 INFO [main.py:798]
{rank 0/128} MD step = 447900 step time: 00:00:00.406245 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-10 11:32:51,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 49.755 -33808 5453.2 -39261 -39261 0.00023811 0.00016191 0.00020477 6.67e+05 2024-05-10 11:33:24,186 INFO [main.py:798]
{rank 0/128} MD step = 448000 step time: 00:00:00.412719 Performance: 32.927 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:33:39,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 50.263 -33750 5508.9 -39259 -39259 0.00022858 -5.7146e-05 0.00041907 6.6717e+05 2024-05-10 11:34:11,760 INFO [main.py:798]
{rank 0/128} MD step = 448100 step time: 00:00:00.349913 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:34:23,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 49.19 -33765 5391.2 -39156 -39156 4.286e-05 0.00014287 0.00013334 6.6734e+05 2024-05-10 11:34:56,955 INFO [main.py:798]
{rank 0/128} MD step = 448200 step time: 00:00:00.427552 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:35:11,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 49.37 -33878 5411.1 -39289 -39289 0.00019049 0.00026668 0.0003905 6.6749e+05 2024-05-10 11:35:46,348 INFO [main.py:798]
{rank 0/128} MD step = 448300 step time: 00:00:00.417059 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:35:57,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 49.234 -33865 5396.1 -39261 -39261 0.00024763 0.00015239 0.00039526 6.6763e+05 2024-05-10 11:36:32,944 INFO [main.py:798]
{rank 0/128} MD step = 448400 step time: 00:00:00.320891 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:36:48,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 50.114 -33822 5492.6 -39314 -39314 0.00024763 1.9049e-05 0.00036193 6.6777e+05 2024-05-10 11:37:21,115 INFO [main.py:798]
{rank 0/128} MD step = 448500 step time: 00:00:00.321451 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:37:34,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 50.056 -33805 5486.2 -39291 -39291 0.00019049 0.00014287 0.00022858 6.6796e+05 2024-05-10 11:38:07,377 INFO [main.py:798]
{rank 0/128} MD step = 448600 step time: 00:00:00.264011 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:38:19,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 49.765 -33849 5454.3 -39303 -39303 0.00029049 5.7146e-05 0.00038097 6.6812e+05 2024-05-10 11:38:57,404 INFO [main.py:798]
{rank 0/128} MD step = 448700 step time: 00:00:00.341408 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:39:10,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 49.931 -33709 5472.5 -39181 -39181 0.00026668 0.00013334 0.00027621 6.6831e+05 2024-05-10 11:39:46,000 INFO [main.py:798]
{rank 0/128} MD step = 448800 step time: 00:00:00.310963 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:39:58,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 50.707 -33686 5557.5 -39243 -39243 0.00011429 2.8573e-05 0.00041907 6.6843e+05 2024-05-10 11:40:37,893 INFO [main.py:798]
{rank 0/128} MD step = 448900 step time: 00:00:00.335687 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:40:50,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 49.973 -33724 5477 -39202 -39202 0.00038097 0 0.00014287 6.686e+05 2024-05-10 11:41:26,966 INFO [main.py:798]
{rank 0/128} MD step = 449000 step time: 00:00:00.298499 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:41:43,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 50.109 -33811 5492 -39303 -39303 0.00026668 0.00019049 0.00045717 6.6873e+05 2024-05-10 11:42:25,159 INFO [main.py:798]
{rank 0/128} MD step = 449100 step time: 00:00:00.403968 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:42:38,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 49.292 -33810 5402.5 -39212 -39212 0.00029525 0.00022858 0.00028573 6.6888e+05 2024-05-10 11:43:17,381 INFO [main.py:798]
{rank 0/128} MD step = 449200 step time: 00:00:00.373994 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:43:30,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 49.908 -33725 5470 -39195 -39195 0.00018096 0.00010001 0.00045717 6.6904e+05 2024-05-10 11:44:06,702 INFO [main.py:798]
{rank 0/128} MD step = 449300 step time: 00:00:00.355182 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:44:18,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 50.326 -33770 5515.8 -39286 -39286 0.00024763 0.00015239 0.00036193 6.6921e+05 2024-05-10 11:44:50,388 INFO [main.py:798]
{rank 0/128} MD step = 449400 step time: 00:00:00.340024 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:45:01,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 50.201 -33687 5502.1 -39189 -39189 0.00029525 0.00030478 0.00026668 6.6939e+05 2024-05-10 11:45:32,240 INFO [main.py:798]
{rank 0/128} MD step = 449500 step time: 00:00:00.349177 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:45:59,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 49.908 -33809 5470 -39279 -39279 3.8097e-05 0.00023811 0.00017144 6.695e+05 2024-05-10 11:46:35,050 INFO [main.py:798]
{rank 0/128} MD step = 449600 step time: 00:00:00.354294 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:46:47,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 50.333 -33692 5516.6 -39208 -39208 0.00030478 0.00019049 0.00038097 6.6968e+05 2024-05-10 11:47:23,676 INFO [main.py:798]
{rank 0/128} MD step = 449700 step time: 00:00:00.332328 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:47:38,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 49.854 -33646 5464.1 -39110 -39110 0.00020954 0.00012382 0.00040002 6.6984e+05 2024-05-10 11:48:15,367 INFO [main.py:798]
{rank 0/128} MD step = 449800 step time: 00:00:00.361219 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:48:29,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 49.871 -33720 5466 -39186 -39186 0.00028573 0.00024763 0.00047622 6.6998e+05 2024-05-10 11:49:07,564 INFO [main.py:798]
{rank 0/128} MD step = 449900 step time: 00:00:00.364182 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:49:26,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 50.269 -33774 5509.5 -39284 -39284 0.00026668 0.00015239 0.00034288 6.7012e+05 2024-05-10 11:50:03,546 INFO [main.py:798]
{rank 0/128} MD step = 450000 step time: 00:00:00.455534 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:50:19,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 49.975 -33791 5477.3 -39269 -39269 0.00020954 3.8097e-05 0.00034288 6.7028e+05 2024-05-10 11:50:56,498 INFO [main.py:798]
{rank 0/128} MD step = 450100 step time: 00:00:00.377177 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:51:08,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 49.516 -33757 5427 -39184 -39184 0.00022858 0.00030478 0.00028573 6.7045e+05 2024-05-10 11:51:42,613 INFO [main.py:798]
{rank 0/128} MD step = 450200 step time: 00:00:00.352689 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:51:55,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 49.343 -33885 5408 -39293 -39293 0.00015239 3.8097e-05 0.00036193 6.706e+05 2024-05-10 11:52:33,089 INFO [main.py:798]
{rank 0/128} MD step = 450300 step time: 00:00:00.378830 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:52:44,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 50.159 -33640 5497.4 -39138 -39138 0.00020954 0.00010477 0.00026668 6.7079e+05 2024-05-10 11:53:20,702 INFO [main.py:798]
{rank 0/128} MD step = 450400 step time: 00:00:00.414600 Performance: 32.936 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:53:31,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 50.149 -33690 5496.4 -39186 -39186 0.00038574 3.8097e-05 0.0003524 6.7094e+05 2024-05-10 11:54:06,474 INFO [main.py:798]
{rank 0/128} MD step = 450500 step time: 00:00:00.398050 Performance: 32.937 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:54:20,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 49.346 -33766 5408.4 -39174 -39174 0.00020954 0.00017144 0.00028573 6.7109e+05 2024-05-10 11:54:56,637 INFO [main.py:798]
{rank 0/128} MD step = 450600 step time: 00:00:00.403774 Performance: 32.937 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:55:08,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 49.271 -33973 5400.2 -39373 -39373 0.00019049 -3.8097e-05 0.00034288 6.7121e+05 2024-05-10 11:55:46,018 INFO [main.py:798]
{rank 0/128} MD step = 450700 step time: 00:00:00.405048 Performance: 32.938 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:56:01,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 49.757 -33882 5453.5 -39335 -39335 0.00019049 0.00014287 0.00050479 6.7135e+05 2024-05-10 11:56:32,933 INFO [main.py:798]
{rank 0/128} MD step = 450800 step time: 00:00:00.411276 Performance: 32.938 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:56:52,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 50.487 -33593 5533.4 -39127 -39127 0.00020954 -3.8097e-05 0.00053336 6.7153e+05 2024-05-10 11:57:25,541 INFO [main.py:798]
{rank 0/128} MD step = 450900 step time: 00:00:00.370165 Performance: 32.938 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:57:40,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 50.399 -33724 5523.8 -39248 -39248 0.00026668 2.8573e-05 0.00030478 6.7168e+05 2024-05-10 11:58:13,530 INFO [main.py:798]
{rank 0/128} MD step = 451000 step time: 00:00:00.340682 Performance: 32.939 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:58:26,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 49.316 -33919 5405 -39324 -39324 0.00020954 0.00027621 0.00028573 6.7183e+05 2024-05-10 11:59:00,427 INFO [main.py:798]
{rank 0/128} MD step = 451100 step time: 00:00:00.312016 Performance: 32.940 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 11:59:12,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 49.562 -33856 5432.1 -39288 -39288 0.00028573 0.00021906 0.00029049 6.72e+05 2024-05-10 11:59:50,296 INFO [main.py:798]
{rank 0/128} MD step = 451200 step time: 00:00:00.347953 Performance: 32.940 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:00:03,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 49.901 -33801 5469.2 -39270 -39270 0.00022858 0.00019049 0.00032383 6.7217e+05 2024-05-10 12:00:37,733 INFO [main.py:798]
{rank 0/128} MD step = 451300 step time: 00:00:00.353829 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:00:51,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 49.583 -33785 5434.3 -39219 -39219 0.00020001 0 0.00034288 6.7235e+05 2024-05-10 12:01:21,067 INFO [main.py:798]
{rank 0/128} MD step = 451400 step time: 00:00:00.303556 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:01:39,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 49.888 -33847 5467.8 -39314 -39314 0.00024763 -0.00024763 0.00046669 6.7248e+05 2024-05-10 12:02:12,666 INFO [main.py:798]
{rank 0/128} MD step = 451500 step time: 00:00:00.363596 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:02:26,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 49.852 -33793 5463.9 -39257 -39257 0.00026668 0.00019049 0.00020954 6.7267e+05 2024-05-10 12:03:01,810 INFO [main.py:798]
{rank 0/128} MD step = 451600 step time: 00:00:00.290167 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:03:17,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 50.252 -33730 5507.7 -39238 -39238 0.00022382 0.00019049 0.00020001 6.7282e+05 2024-05-10 12:03:55,179 INFO [main.py:798]
{rank 0/128} MD step = 451700 step time: 00:00:00.328651 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:04:08,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 49.876 -33732 5466.4 -39198 -39198 0.00030002 0.00023811 7.6195e-05 6.7298e+05 2024-05-10 12:04:45,856 INFO [main.py:798]
{rank 0/128} MD step = 451800 step time: 00:00:00.352331 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:04:57,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 50.303 -33708 5513.3 -39222 -39222 0.00026668 0.00025716 0.0004286 6.7312e+05 2024-05-10 12:05:31,111 INFO [main.py:798]
{rank 0/128} MD step = 451900 step time: 00:00:00.361980 Performance: 32.944 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:05:41,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 50.054 -33862 5486 -39348 -39348 0.00024287 0.00011429 0.00045717 6.7325e+05 2024-05-10 12:06:18,265 INFO [main.py:798]
{rank 0/128} MD step = 452000 step time: 00:00:00.351352 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:06:52,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 49.961 -33808 5475.8 -39284 -39284 0.00022858 0 0.0003905 6.734e+05 2024-05-10 12:07:30,730 INFO [main.py:798]
{rank 0/128} MD step = 452100 step time: 00:00:00.350850 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:07:49,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 50.637 -33798 5549.9 -39348 -39348 0.00020954 -6.667e-05 0.00029525 6.7356e+05 2024-05-10 12:08:24,018 INFO [main.py:798]
{rank 0/128} MD step = 452200 step time: 00:00:00.326114 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:08:38,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 49.704 -33813 5447.6 -39261 -39261 0.00029049 0.00010477 0.00019049 6.7372e+05 2024-05-10 12:09:14,576 INFO [main.py:798]
{rank 0/128} MD step = 452300 step time: 00:00:00.347638 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:09:28,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 49.664 -33761 5443.2 -39204 -39204 0.00023811 0 0.00030478 6.739e+05 2024-05-10 12:10:06,780 INFO [main.py:798]
{rank 0/128} MD step = 452400 step time: 00:00:00.305512 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:10:20,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 50.757 -33709 5563 -39272 -39272 0.00028573 8.5719e-05 0.00033335 6.7403e+05 2024-05-10 12:10:59,637 INFO [main.py:798]
{rank 0/128} MD step = 452500 step time: 00:00:00.326300 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:11:12,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 50.148 -33848 5496.2 -39344 -39344 0.00019049 0.00011429 0.00047622 6.7416e+05 2024-05-10 12:11:50,511 INFO [main.py:798]
{rank 0/128} MD step = 452600 step time: 00:00:00.418519 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:12:06,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 50.391 -33737 5522.9 -39260 -39260 0.00019049 0.00012382 0.00026668 6.7434e+05 2024-05-10 12:12:45,406 INFO [main.py:798]
{rank 0/128} MD step = 452700 step time: 00:00:00.383912 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:13:06,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 50.288 -33676 5511.7 -39188 -39188 0.00032383 0.00011429 0.00043812 6.7448e+05 2024-05-10 12:13:44,133 INFO [main.py:798]
{rank 0/128} MD step = 452800 step time: 00:00:00.321076 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:13:55,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 49.74 -33784 5451.5 -39235 -39235 0.00020001 0.00022858 0.00031907 6.7464e+05 2024-05-10 12:14:29,123 INFO [main.py:798]
{rank 0/128} MD step = 452900 step time: 00:00:00.318816 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:14:49,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 50.021 -33696 5482.3 -39178 -39178 0.00030478 0.00016191 0.00034288 6.7481e+05 2024-05-10 12:15:28,473 INFO [main.py:798]
{rank 0/128} MD step = 453000 step time: 00:00:00.274211 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:15:40,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 49.33 -33826 5406.6 -39232 -39232 0.00014287 0.00015239 0.00050479 6.7497e+05 2024-05-10 12:16:15,012 INFO [main.py:798]
{rank 0/128} MD step = 453100 step time: 00:00:00.375963 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:16:27,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 49.688 -33906 5445.8 -39352 -39352 0.00012382 0.00019049 0.00028573 6.7511e+05 2024-05-10 12:17:02,665 INFO [main.py:798]
{rank 0/128} MD step = 453200 step time: 00:00:00.323452 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:17:14,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 49.572 -33896 5433.2 -39329 -39329 0.00021906 0.00017144 0.00030954 6.7526e+05 2024-05-10 12:17:50,833 INFO [main.py:798]
{rank 0/128} MD step = 453300 step time: 00:00:00.410545 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:18:05,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 49.321 -33959 5405.6 -39365 -39365 0.00020954 -9.5243e-05 0.00040002 6.7541e+05 2024-05-10 12:18:40,722 INFO [main.py:798]
{rank 0/128} MD step = 453400 step time: 00:00:00.389560 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-10 12:18:53,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 49.976 -33937 5477.4 -39415 -39415 0.00022858 0.00030478 0.00036669 6.7559e+05 2024-05-10 12:19:26,403 INFO [main.py:798]
{rank 0/128} MD step = 453500 step time: 00:00:00.391426 Performance: 32.944 ns/day 0.729 hours/ns 1.907 steps/s 2024-05-10 12:19:39,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 49.32 -34047 5405.5 -39453 -39453 6.1908e-05 0.00016668 0.00040478 6.7573e+05 2024-05-10 12:20:13,498 INFO [main.py:798]
{rank 0/128} MD step = 453600 step time: 00:00:00.337326 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:20:25,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 50.434 -33673 5527.7 -39201 -39201 0.00026668 -2.3811e-05 0.00026668 6.7592e+05 2024-05-10 12:21:05,027 INFO [main.py:798]
{rank 0/128} MD step = 453700 step time: 00:00:00.440237 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:21:19,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 50.202 -33815 5502.2 -39317 -39317 0.00037145 -0.00015715 0.00028097 6.7606e+05 2024-05-10 12:21:54,386 INFO [main.py:798]
{rank 0/128} MD step = 453800 step time: 00:00:00.356109 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:22:09,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 49.733 -33891 5450.8 -39342 -39342 0.00017144 0.00013334 0.0003524 6.762e+05 2024-05-10 12:22:44,469 INFO [main.py:798]
{rank 0/128} MD step = 453900 step time: 00:00:00.365210 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:22:56,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 50.144 -33795 5495.8 -39290 -39290 0.00028573 9.5243e-06 0.00028573 6.7636e+05 2024-05-10 12:23:32,084 INFO [main.py:798]
{rank 0/128} MD step = 454000 step time: 00:00:00.359001 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:23:44,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 49.831 -33857 5461.6 -39319 -39319 0.00015239 0.00022858 0.00028573 6.7651e+05 2024-05-10 12:24:22,586 INFO [main.py:798]
{rank 0/128} MD step = 454100 step time: 00:00:00.345880 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:24:40,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 49.628 -33869 5439.2 -39308 -39308 9.5243e-05 0.00022858 0.00034764 6.7668e+05 2024-05-10 12:25:17,974 INFO [main.py:798]
{rank 0/128} MD step = 454200 step time: 00:00:00.401443 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:25:35,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 49.566 -33842 5432.5 -39274 -39274 0.00024763 1.9049e-05 0.00033335 6.7684e+05 2024-05-10 12:26:11,538 INFO [main.py:798]
{rank 0/128} MD step = 454300 step time: 00:00:00.339909 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:26:25,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 49.654 -33832 5442.1 -39274 -39274 0.00028573 2.8573e-05 0.00038097 6.7698e+05 2024-05-10 12:27:03,102 INFO [main.py:798]
{rank 0/128} MD step = 454400 step time: 00:00:00.356356 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:27:15,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 49.766 -33817 5454.4 -39272 -39272 0.00030002 9.5243e-06 0.00032383 6.7713e+05 2024-05-10 12:27:48,342 INFO [main.py:798]
{rank 0/128} MD step = 454500 step time: 00:00:00.381777 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:28:21,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 49.363 -33842 5410.2 -39252 -39252 0.00028573 0.00015239 0.00043812 6.7731e+05 2024-05-10 12:28:58,421 INFO [main.py:798]
{rank 0/128} MD step = 454600 step time: 00:00:00.356537 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:29:18,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 49.799 -33891 5458 -39349 -39349 0.00015239 -0.00016191 0.00030478 6.7743e+05 2024-05-10 12:29:52,995 INFO [main.py:798]
{rank 0/128} MD step = 454700 step time: 00:00:00.397985 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:30:07,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 50.383 -33838 5522.1 -39360 -39360 0.00029525 -3.8097e-05 0.00034288 6.7756e+05 2024-05-10 12:30:43,682 INFO [main.py:798]
{rank 0/128} MD step = 454800 step time: 00:00:00.374332 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:31:03,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 49.489 -33823 5424 -39247 -39247 0.00033335 7.6195e-05 0.00028573 6.7773e+05 2024-05-10 12:31:38,679 INFO [main.py:798]
{rank 0/128} MD step = 454900 step time: 00:00:00.373910 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:31:50,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 50.34 -33764 5517.3 -39281 -39281 0.00041907 0.00013334 0.0003143 6.7788e+05 2024-05-10 12:32:23,943 INFO [main.py:798]
{rank 0/128} MD step = 455000 step time: 00:00:00.383242 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:32:36,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 49.786 -33790 5456.6 -39247 -39247 0.00038574 -5.7146e-05 0.00040955 6.7805e+05 2024-05-10 12:33:09,993 INFO [main.py:798]
{rank 0/128} MD step = 455100 step time: 00:00:00.321913 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:33:22,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 49.454 -33888 5420.3 -39308 -39308 0.00019049 0.00022382 0.00023811 6.7817e+05 2024-05-10 12:33:55,629 INFO [main.py:798]
{rank 0/128} MD step = 455200 step time: 00:00:00.366081 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:34:09,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 50.108 -33707 5491.9 -39198 -39198 0.00022858 3.8097e-05 0.00019049 6.7834e+05 2024-05-10 12:34:45,849 INFO [main.py:798]
{rank 0/128} MD step = 455300 step time: 00:00:00.320965 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:34:58,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 50.31 -33721 5514.1 -39235 -39235 0.00024763 9.5243e-05 0.00043812 6.7854e+05 2024-05-10 12:35:34,515 INFO [main.py:798]
{rank 0/128} MD step = 455400 step time: 00:00:00.287034 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:35:47,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 50.112 -33753 5492.4 -39245 -39245 0.00030478 7.6195e-05 0.00037145 6.7868e+05 2024-05-10 12:36:25,500 INFO [main.py:798]
{rank 0/128} MD step = 455500 step time: 00:00:00.312981 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:36:39,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 50.105 -33765 5491.6 -39257 -39257 0.00028573 0.00013334 0.00013334 6.7883e+05 2024-05-10 12:37:16,687 INFO [main.py:798]
{rank 0/128} MD step = 455600 step time: 00:00:00.302437 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:37:29,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 50.364 -33815 5520 -39335 -39335 0.00028573 -0.00011429 0.00036193 6.7896e+05 2024-05-10 12:38:07,343 INFO [main.py:798]
{rank 0/128} MD step = 455700 step time: 00:00:00.295255 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:38:23,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 50.449 -33759 5529.3 -39289 -39289 0.00026668 0.00017144 0.00022858 6.7911e+05 2024-05-10 12:39:02,423 INFO [main.py:798]
{rank 0/128} MD step = 455800 step time: 00:00:00.277954 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:39:17,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 50.87 -33694 5575.4 -39269 -39269 0.00020954 7.6195e-05 0.00045717 6.7928e+05 2024-05-10 12:39:56,683 INFO [main.py:798]
{rank 0/128} MD step = 455900 step time: 00:00:00.287579 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:40:16,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 49.293 -33746 5402.5 -39148 -39148 0.00034288 5.7146e-05 0.00021906 6.7943e+05 2024-05-10 12:40:53,773 INFO [main.py:798]
{rank 0/128} MD step = 456000 step time: 00:00:00.256912 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:41:09,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 49.622 -33891 5438.6 -39330 -39330 0.00017144 -8.5719e-05 0.00034288 6.7957e+05 2024-05-10 12:41:46,007 INFO [main.py:798]
{rank 0/128} MD step = 456100 step time: 00:00:00.290335 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:42:00,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 50.998 -33636 5589.4 -39226 -39226 0.00022858 0.00014287 0.00038097 6.7972e+05 2024-05-10 12:42:39,579 INFO [main.py:798]
{rank 0/128} MD step = 456200 step time: 00:00:00.379199 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:42:59,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 49.888 -33843 5467.8 -39311 -39311 0.00022858 0.00011429 0.00022858 6.7989e+05 2024-05-10 12:43:35,158 INFO [main.py:798]
{rank 0/128} MD step = 456300 step time: 00:00:00.327637 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:43:45,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 50.921 -33694 5581.1 -39275 -39275 0.00023097 0.00014763 0.00048574 6.8002e+05 2024-05-10 12:44:24,118 INFO [main.py:798]
{rank 0/128} MD step = 456400 step time: 00:00:00.333074 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:44:38,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 49.989 -33805 5478.8 -39284 -39284 0.00032383 0 0.00053336 6.8016e+05 2024-05-10 12:45:16,553 INFO [main.py:798]
{rank 0/128} MD step = 456500 step time: 00:00:00.353342 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:45:29,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 50.536 -33721 5538.8 -39259 -39259 0.00029525 -9.5243e-05 0.00051431 6.8028e+05 2024-05-10 12:46:05,469 INFO [main.py:798]
{rank 0/128} MD step = 456600 step time: 00:00:00.343411 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:46:17,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 50.023 -33676 5482.6 -39159 -39159 0.00038097 0.00011429 0.00032383 6.8046e+05 2024-05-10 12:46:52,294 INFO [main.py:798]
{rank 0/128} MD step = 456700 step time: 00:00:00.325631 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:47:20,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 50.771 -33540 5564.6 -39104 -39104 0.00028573 0.00015239 0.00034288 6.8062e+05 2024-05-10 12:48:00,201 INFO [main.py:798]
{rank 0/128} MD step = 456800 step time: 00:00:00.359436 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:48:11,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 49.087 -33886 5380 -39266 -39266 0.00019049 7.6195e-05 0.00020954 6.8074e+05 2024-05-10 12:48:50,715 INFO [main.py:798]
{rank 0/128} MD step = 456900 step time: 00:00:00.365910 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:49:03,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 49.934 -33819 5472.8 -39292 -39292 0.00022858 -5.7146e-05 0.00045717 6.8089e+05 2024-05-10 12:49:39,134 INFO [main.py:798]
{rank 0/128} MD step = 457000 step time: 00:00:00.381090 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:49:50,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 49.894 -33739 5468.4 -39207 -39207 0.00018096 0.00028573 0.00036193 6.8105e+05 2024-05-10 12:50:24,468 INFO [main.py:798]
{rank 0/128} MD step = 457100 step time: 00:00:00.408687 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:50:37,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 50.211 -33792 5503.2 -39295 -39295 0.00029525 3.8097e-05 0.00044764 6.8116e+05 2024-05-10 12:51:09,339 INFO [main.py:798]
{rank 0/128} MD step = 457200 step time: 00:00:00.382988 Performance: 32.950 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:51:24,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 49.782 -33709 5456.1 -39165 -39165 0.00026668 0.00020954 0.00040002 6.8133e+05 2024-05-10 12:51:55,270 INFO [main.py:798]
{rank 0/128} MD step = 457300 step time: 00:00:00.337915 Performance: 32.950 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:52:07,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 49.955 -33744 5475.2 -39219 -39219 0.00037145 0.00019049 0.00032383 6.8149e+05 2024-05-10 12:52:41,310 INFO [main.py:798]
{rank 0/128} MD step = 457400 step time: 00:00:00.255231 Performance: 32.951 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:52:52,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 50.588 -33620 5544.5 -39164 -39164 0.00015239 7.6195e-05 0.00037145 6.8167e+05 2024-05-10 12:53:30,224 INFO [main.py:798]
{rank 0/128} MD step = 457500 step time: 00:00:00.330507 Performance: 32.952 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:53:43,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 50.133 -33779 5494.7 -39273 -39273 0.00021906 0.00011429 0.00024763 6.8183e+05 2024-05-10 12:54:20,540 INFO [main.py:798]
{rank 0/128} MD step = 457600 step time: 00:00:00.336512 Performance: 32.952 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:54:31,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 50.01 -33900 5481.1 -39381 -39381 0.00023811 0.00024763 0.00033335 6.8192e+05 2024-05-10 12:55:10,190 INFO [main.py:798]
{rank 0/128} MD step = 457700 step time: 00:00:00.309721 Performance: 32.952 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:55:22,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 49.986 -33660 5478.5 -39139 -39139 0.00022858 0.00010477 0.00034288 6.8211e+05 2024-05-10 12:55:59,865 INFO [main.py:798]
{rank 0/128} MD step = 457800 step time: 00:00:00.315661 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:56:13,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 49.737 -33730 5451.2 -39181 -39181 0.00014287 1.9049e-05 0.00044764 6.8225e+05 2024-05-10 12:56:51,859 INFO [main.py:798]
{rank 0/128} MD step = 457900 step time: 00:00:00.314925 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:57:02,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 49.957 -33718 5475.4 -39193 -39193 0.00030478 0.00011429 0.00019049 6.8241e+05 2024-05-10 12:57:44,997 INFO [main.py:798]
{rank 0/128} MD step = 458000 step time: 00:00:00.396617 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:57:57,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 49.882 -33785 5467.2 -39252 -39252 0.00022858 0.00013334 0.00036193 6.8256e+05 2024-05-10 12:58:35,162 INFO [main.py:798]
{rank 0/128} MD step = 458100 step time: 00:00:00.339067 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:58:49,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 49.33 -33936 5406.6 -39342 -39342 0.00041907 0.00013215 0.00038097 6.8271e+05 2024-05-10 12:59:22,722 INFO [main.py:798]
{rank 0/128} MD step = 458200 step time: 00:00:00.327501 Performance: 32.954 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 12:59:34,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 49.738 -33669 5451.3 -39120 -39120 0.00015239 9.5243e-05 0.00038097 6.8286e+05 2024-05-10 13:00:08,946 INFO [main.py:798]
{rank 0/128} MD step = 458300 step time: 00:00:00.371290 Performance: 32.955 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:00:22,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 49.765 -33809 5454.3 -39263 -39263 0.00029525 0.00014287 0.00041907 6.8299e+05 2024-05-10 13:01:01,038 INFO [main.py:798]
{rank 0/128} MD step = 458400 step time: 00:00:00.344828 Performance: 32.955 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:01:26,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 50.334 -33758 5516.6 -39275 -39275 0.00025716 0 0.00042383 6.8314e+05 2024-05-10 13:02:03,696 INFO [main.py:798]
{rank 0/128} MD step = 458500 step time: 00:00:00.329917 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:02:16,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 49.646 -33769 5441.3 -39210 -39210 0.00028573 7.6195e-05 0.00021906 6.8333e+05 2024-05-10 13:02:52,793 INFO [main.py:798]
{rank 0/128} MD step = 458600 step time: 00:00:00.369259 Performance: 32.954 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:03:08,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 50.651 -33560 5551.4 -39112 -39112 0.00030478 0.00020954 0.00047622 6.8351e+05 2024-05-10 13:03:45,786 INFO [main.py:798]
{rank 0/128} MD step = 458700 step time: 00:00:00.376658 Performance: 32.954 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:04:00,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 50.182 -33744 5500 -39244 -39244 0.00024763 0.00020954 0.00040955 6.8365e+05 2024-05-10 13:04:35,252 INFO [main.py:798]
{rank 0/128} MD step = 458800 step time: 00:00:00.383230 Performance: 32.954 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:04:52,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 49.536 -33742 5429.2 -39171 -39171 0.00022858 0.00011429 0.00038097 6.8384e+05 2024-05-10 13:05:23,575 INFO [main.py:798]
{rank 0/128} MD step = 458900 step time: 00:00:00.365109 Performance: 32.955 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:05:34,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 49.669 -33640 5443.8 -39084 -39084 0.00020954 7.6195e-05 0.00033335 6.8399e+05 2024-05-10 13:06:07,641 INFO [main.py:798]
{rank 0/128} MD step = 459000 step time: 00:00:00.388728 Performance: 32.956 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:06:20,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 49.368 -33809 5410.8 -39219 -39219 0.00020001 3.8097e-05 0.00041907 6.8417e+05 2024-05-10 13:06:53,354 INFO [main.py:798]
{rank 0/128} MD step = 459100 step time: 00:00:00.350314 Performance: 32.957 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:07:05,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 49.462 -33744 5421.1 -39165 -39165 0.00030478 0.00017144 0.00036193 6.8432e+05 2024-05-10 13:07:40,327 INFO [main.py:798]
{rank 0/128} MD step = 459200 step time: 00:00:00.322190 Performance: 32.957 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:07:53,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 49.84 -33574 5462.5 -39036 -39036 0.00025716 0.00019049 0.00024763 6.845e+05 2024-05-10 13:08:28,350 INFO [main.py:798]
{rank 0/128} MD step = 459300 step time: 00:00:00.336747 Performance: 32.958 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:08:48,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 49.194 -33753 5391.8 -39145 -39145 0.00030478 0.00013334 0.00036193 6.8466e+05 2024-05-10 13:09:18,177 INFO [main.py:798]
{rank 0/128} MD step = 459400 step time: 00:00:00.305940 Performance: 32.958 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:09:29,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 50.985 -33593 5588 -39181 -39181 0.00022858 0.00022858 0.00043812 6.848e+05 2024-05-10 13:10:05,126 INFO [main.py:798]
{rank 0/128} MD step = 459500 step time: 00:00:00.306851 Performance: 32.959 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:10:17,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 49.679 -33719 5444.9 -39164 -39164 0.00022858 0.00013334 0.00020954 6.8497e+05 2024-05-10 13:10:53,231 INFO [main.py:798]
{rank 0/128} MD step = 459600 step time: 00:00:00.287670 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:11:04,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 49.868 -33572 5465.6 -39038 -39038 0.00028573 0.00013334 0.00028573 6.8513e+05 2024-05-10 13:11:37,076 INFO [main.py:798]
{rank 0/128} MD step = 459700 step time: 00:00:00.285372 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:11:54,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 50.172 -33569 5498.9 -39068 -39068 0.00034288 0.00017144 0.00037145 6.8531e+05 2024-05-10 13:12:32,704 INFO [main.py:798]
{rank 0/128} MD step = 459800 step time: 00:00:00.363523 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:12:57,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 49.872 -33652 5466 -39118 -39118 0.00026668 0.00019049 0.00034288 6.8543e+05 2024-05-10 13:13:30,439 INFO [main.py:798]
{rank 0/128} MD step = 459900 step time: 00:00:00.372659 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:13:43,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 50.707 -33623 5557.5 -39180 -39180 0.00028573 7.6195e-05 0.00045717 6.8556e+05 2024-05-10 13:14:17,286 INFO [main.py:798]
{rank 0/128} MD step = 460000 step time: 00:00:00.344810 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:14:31,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 49.64 -33796 5440.6 -39236 -39236 0.00020001 3.8097e-05 0.00020954 6.857e+05 2024-05-10 13:15:06,933 INFO [main.py:798]
{rank 0/128} MD step = 460100 step time: 00:00:00.320356 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:15:32,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 49.515 -33772 5426.9 -39199 -39199 0.00034288 -0.00016668 0.00022858 6.8587e+05 2024-05-10 13:16:08,352 INFO [main.py:798]
{rank 0/128} MD step = 460200 step time: 00:00:00.303135 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:16:18,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 49.773 -33668 5455.2 -39124 -39124 0.00015239 9.5243e-05 0.00024763 6.8604e+05 2024-05-10 13:16:49,646 INFO [main.py:798]
{rank 0/128} MD step = 460300 step time: 00:00:00.373181 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-10 13:17:03,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 50.191 -33572 5501 -39073 -39073 0.00017144 3.8097e-05 0.00034288 6.8621e+05 2024-05-10 13:17:34,633 INFO [main.py:798]
{rank 0/128} MD step = 460400 step time: 00:00:00.297277 Performance: 32.962 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:17:43,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 50.21 -33650 5503.1 -39153 -39153 0.00030478 0.00020001 0.00036193 6.8637e+05 2024-05-10 13:18:20,365 INFO [main.py:798]
{rank 0/128} MD step = 460500 step time: 00:00:00.358765 Performance: 32.963 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:18:34,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 50.406 -33595 5524.5 -39120 -39120 0.00012382 0.00012858 0.00033335 6.8652e+05 2024-05-10 13:19:10,221 INFO [main.py:798]
{rank 0/128} MD step = 460600 step time: 00:00:00.358949 Performance: 32.964 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:19:22,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 49.903 -33635 5469.5 -39105 -39105 0.00021906 0.00011429 0.00041907 6.8668e+05 2024-05-10 13:19:56,521 INFO [main.py:798]
{rank 0/128} MD step = 460700 step time: 00:00:00.348723 Performance: 32.964 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:20:08,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 49.667 -33619 5443.6 -39063 -39063 0.00020001 0.00030478 0.00044764 6.8683e+05 2024-05-10 13:20:43,676 INFO [main.py:798]
{rank 0/128} MD step = 460800 step time: 00:00:00.350096 Performance: 32.965 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:20:54,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 49.28 -33717 5401.1 -39118 -39118 0.00025716 9.5243e-05 0.00019525 6.8695e+05 2024-05-10 13:21:30,361 INFO [main.py:798]
{rank 0/128} MD step = 460900 step time: 00:00:00.321441 Performance: 32.966 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:21:41,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 49.736 -33735 5451.1 -39186 -39186 0.00028573 0.00030478 0.00019049 6.871e+05 2024-05-10 13:22:19,378 INFO [main.py:798]
{rank 0/128} MD step = 461000 step time: 00:00:00.419362 Performance: 32.966 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:22:30,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 49.687 -33671 5445.8 -39116 -39116 0.00022858 4.7622e-06 0.00030478 6.8727e+05 2024-05-10 13:23:06,324 INFO [main.py:798]
{rank 0/128} MD step = 461100 step time: 00:00:00.337396 Performance: 32.967 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:23:17,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 49.355 -33761 5409.4 -39170 -39170 0.00032383 0.00010477 0.00027621 6.8742e+05 2024-05-10 13:23:52,944 INFO [main.py:798]
{rank 0/128} MD step = 461200 step time: 00:00:00.374534 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:24:14,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 50.135 -33656 5494.9 -39150 -39150 0.00017144 0.00011429 0.00038097 6.8758e+05 2024-05-10 13:24:47,100 INFO [main.py:798]
{rank 0/128} MD step = 461300 step time: 00:00:00.350316 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:25:06,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 49.173 -33750 5389.4 -39139 -39139 0.00017144 0.00011429 0.00028573 6.8773e+05 2024-05-10 13:25:40,256 INFO [main.py:798]
{rank 0/128} MD step = 461400 step time: 00:00:00.337659 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:25:58,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 50.064 -33659 5487.1 -39146 -39146 0.00024763 0.00023811 0.00026668 6.8787e+05 2024-05-10 13:26:32,456 INFO [main.py:798]
{rank 0/128} MD step = 461500 step time: 00:00:00.361208 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:26:47,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 50.193 -33541 5501.2 -39042 -39042 0.00019049 3.8097e-05 0.00023811 6.8807e+05 2024-05-10 13:27:21,650 INFO [main.py:798]
{rank 0/128} MD step = 461600 step time: 00:00:00.402036 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:27:35,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 50.134 -33560 5494.7 -39055 -39055 0.00027621 0.00028573 0.00044764 6.8821e+05 2024-05-10 13:28:09,870 INFO [main.py:798]
{rank 0/128} MD step = 461700 step time: 00:00:00.339601 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:28:27,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 50.531 -33640 5538.3 -39179 -39179 0.00010477 0.00016191 0.00047622 6.8833e+05 2024-05-10 13:28:56,959 INFO [main.py:798]
{rank 0/128} MD step = 461800 step time: 00:00:00.293717 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:29:09,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 50.693 -33546 5556 -39102 -39102 0.00026668 0 0.00025716 6.8848e+05 2024-05-10 13:29:45,187 INFO [main.py:798]
{rank 0/128} MD step = 461900 step time: 00:00:00.265910 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:30:02,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 49.786 -33698 5456.6 -39155 -39155 0.00024287 4.286e-05 0.00034288 6.8862e+05 2024-05-10 13:30:37,803 INFO [main.py:798]
{rank 0/128} MD step = 462000 step time: 00:00:00.370980 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:30:52,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 49.605 -33751 5436.8 -39188 -39188 0.00011429 0.00017144 0.00028573 6.8878e+05 2024-05-10 13:31:27,357 INFO [main.py:798]
{rank 0/128} MD step = 462100 step time: 00:00:00.363305 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:32:00,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 50.056 -33686 5486.2 -39173 -39173 0.00024763 5.7146e-05 0.00041907 6.8891e+05 2024-05-10 13:32:30,894 INFO [main.py:798]
{rank 0/128} MD step = 462200 step time: 00:00:00.379360 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:32:50,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 49.813 -33700 5459.6 -39160 -39160 0.00020001 0.00022858 0.00044764 6.8907e+05 2024-05-10 13:33:22,196 INFO [main.py:798]
{rank 0/128} MD step = 462300 step time: 00:00:00.362692 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:33:39,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 49.929 -33633 5472.3 -39105 -39105 0.00023811 0.00019049 0.00043812 6.8925e+05 2024-05-10 13:34:14,219 INFO [main.py:798]
{rank 0/128} MD step = 462400 step time: 00:00:00.404971 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:34:36,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 49.591 -33697 5435.2 -39133 -39133 0.0003143 0.00015239 0.00033335 6.8942e+05 2024-05-10 13:35:05,697 INFO [main.py:798]
{rank 0/128} MD step = 462500 step time: 00:00:00.378100 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:35:20,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 50.621 -33584 5548.1 -39132 -39132 0.00020954 0.00011429 0.00041907 6.8956e+05 2024-05-10 13:35:52,554 INFO [main.py:798]
{rank 0/128} MD step = 462600 step time: 00:00:00.280744 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:36:14,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 49.907 -33673 5469.9 -39143 -39143 0.00025716 7.6195e-05 0.00037145 6.8971e+05 2024-05-10 13:36:44,983 INFO [main.py:798]
{rank 0/128} MD step = 462700 step time: 00:00:00.321316 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:36:58,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 50.031 -33753 5483.5 -39237 -39237 0.00010953 0.00019049 0.00030478 6.8985e+05 2024-05-10 13:37:34,180 INFO [main.py:798]
{rank 0/128} MD step = 462800 step time: 00:00:00.267200 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:37:58,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 48.978 -33833 5368 -39201 -39201 0.00018096 5.7146e-05 0.0003905 6.9003e+05 2024-05-10 13:38:30,912 INFO [main.py:798]
{rank 0/128} MD step = 462900 step time: 00:00:00.273118 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:38:43,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 49.861 -33764 5464.8 -39229 -39229 0.00026668 0.00019049 0.00033811 6.9019e+05 2024-05-10 13:39:20,797 INFO [main.py:798]
{rank 0/128} MD step = 463000 step time: 00:00:00.327155 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:39:34,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 50.833 -33648 5571.3 -39219 -39219 0.00012382 0.00024763 0.00023335 6.9036e+05 2024-05-10 13:40:12,250 INFO [main.py:798]
{rank 0/128} MD step = 463100 step time: 00:00:00.393623 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:40:27,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 50.7 -33656 5556.8 -39213 -39213 0.00024287 -7.6195e-05 0.00030478 6.9051e+05 2024-05-10 13:40:57,326 INFO [main.py:798]
{rank 0/128} MD step = 463200 step time: 00:00:00.362487 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:41:16,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 50.107 -33728 5491.8 -39220 -39220 0.00028573 0.00020954 0.00036193 6.9066e+05 2024-05-10 13:41:49,711 INFO [main.py:798]
{rank 0/128} MD step = 463300 step time: 00:00:00.377826 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:42:01,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 50.152 -33624 5496.7 -39121 -39121 0.00024763 0.00011429 0.0003905 6.9081e+05 2024-05-10 13:42:35,143 INFO [main.py:798]
{rank 0/128} MD step = 463400 step time: 00:00:00.316309 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:42:56,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 50.667 -33645 5553.2 -39199 -39199 0.00027621 0.00011429 0.00040478 6.9097e+05 2024-05-10 13:43:29,884 INFO [main.py:798]
{rank 0/128} MD step = 463500 step time: 00:00:00.316663 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:43:44,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 50.086 -33623 5489.4 -39112 -39112 0.00020954 0.0001381 0.00049527 6.9112e+05 2024-05-10 13:44:20,052 INFO [main.py:798]
{rank 0/128} MD step = 463600 step time: 00:00:00.292013 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:44:34,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 49.832 -33774 5461.6 -39236 -39236 0.00021192 3.8097e-05 0.00017144 6.9127e+05 2024-05-10 13:45:10,919 INFO [main.py:798]
{rank 0/128} MD step = 463700 step time: 00:00:00.319961 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:45:24,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 49.683 -33851 5445.3 -39297 -39297 0.00022858 0.00012858 0.00030478 6.9142e+05 2024-05-10 13:46:02,978 INFO [main.py:798]
{rank 0/128} MD step = 463800 step time: 00:00:00.325895 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:46:20,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 49.99 -33796 5478.9 -39275 -39275 0.00014287 0.00017144 0.00040002 6.9156e+05 2024-05-10 13:46:57,585 INFO [main.py:798]
{rank 0/128} MD step = 463900 step time: 00:00:00.347300 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:47:14,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 50.331 -33772 5516.3 -39288 -39288 0.00024763 0.00013334 0.00038097 6.917e+05 2024-05-10 13:47:51,599 INFO [main.py:798]
{rank 0/128} MD step = 464000 step time: 00:00:00.319938 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:48:04,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 50.247 -33788 5507.2 -39296 -39296 0.00021906 0.00021906 0.00046669 6.9188e+05 2024-05-10 13:48:43,759 INFO [main.py:798]
{rank 0/128} MD step = 464100 step time: 00:00:00.329028 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:49:00,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 50.169 -33764 5498.6 -39262 -39262 0.00021906 0.00021906 0.0003143 6.9202e+05 2024-05-10 13:49:34,321 INFO [main.py:798]
{rank 0/128} MD step = 464200 step time: 00:00:00.317086 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:49:57,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 50.072 -33840 5487.9 -39328 -39328 0.00022858 4.7622e-05 0.00028573 6.9218e+05 2024-05-10 13:50:32,430 INFO [main.py:798]
{rank 0/128} MD step = 464300 step time: 00:00:00.353079 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:50:44,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 50.278 -33802 5510.6 -39312 -39312 0.00032383 5.7146e-05 0.00022858 6.9232e+05 2024-05-10 13:51:19,968 INFO [main.py:798]
{rank 0/128} MD step = 464400 step time: 00:00:00.419717 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:51:34,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 50.105 -33646 5491.6 -39137 -39137 0.00022858 -8.0957e-05 0.00032383 6.9248e+05 2024-05-10 13:52:10,322 INFO [main.py:798]
{rank 0/128} MD step = 464500 step time: 00:00:00.371606 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:52:24,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 49.769 -33760 5454.8 -39215 -39215 0.00020954 0.00027621 0.00032383 6.9262e+05 2024-05-10 13:52:57,009 INFO [main.py:798]
{rank 0/128} MD step = 464600 step time: 00:00:00.348634 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:53:21,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 50.378 -33601 5521.5 -39122 -39122 0.00026668 3.8097e-05 0.0003905 6.928e+05 2024-05-10 13:53:55,389 INFO [main.py:798]
{rank 0/128} MD step = 464700 step time: 00:00:00.363265 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:54:11,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 49.728 -33868 5450.2 -39318 -39318 0.00027144 2.8573e-05 0.00028573 6.9292e+05 2024-05-10 13:54:44,741 INFO [main.py:798]
{rank 0/128} MD step = 464800 step time: 00:00:00.379845 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:55:01,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 50.176 -33738 5499.3 -39237 -39237 0.00015239 -6.667e-05 0.00044764 6.9308e+05 2024-05-10 13:55:32,521 INFO [main.py:798]
{rank 0/128} MD step = 464900 step time: 00:00:00.309486 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:55:48,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 49.337 -33916 5407.4 -39324 -39324 0.00032383 0.00017144 0.00022858 6.9322e+05 2024-05-10 13:56:25,609 INFO [main.py:798]
{rank 0/128} MD step = 465000 step time: 00:00:00.313118 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:56:45,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 50.162 -33719 5497.8 -39216 -39216 0.00024763 3.8097e-05 0.00034288 6.9337e+05 2024-05-10 13:57:23,864 INFO [main.py:798]
{rank 0/128} MD step = 465100 step time: 00:00:00.338857 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:57:45,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 51.038 -33720 5593.9 -39313 -39313 0.00030478 0.00018096 0.00036193 6.9351e+05 2024-05-10 13:58:19,269 INFO [main.py:798]
{rank 0/128} MD step = 465200 step time: 00:00:00.311275 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:58:43,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 49.889 -33753 5467.9 -39220 -39220 0.00031907 -7.6195e-05 0.00032859 6.9366e+05 2024-05-10 13:59:16,881 INFO [main.py:798]
{rank 0/128} MD step = 465300 step time: 00:00:00.286368 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 13:59:31,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 50.399 -33730 5523.8 -39254 -39254 0.00024763 0.00014287 0.00049527 6.9382e+05 2024-05-10 14:00:05,212 INFO [main.py:798]
{rank 0/128} MD step = 465400 step time: 00:00:00.275309 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:00:28,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 49.694 -33741 5446.5 -39187 -39187 0.00011429 0.00022858 0.00049527 6.9398e+05 2024-05-10 14:01:00,063 INFO [main.py:798]
{rank 0/128} MD step = 465500 step time: 00:00:00.287222 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:01:14,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 49.782 -33751 5456.1 -39208 -39208 0.00015239 0.00022858 0.00038097 6.9414e+05 2024-05-10 14:01:46,544 INFO [main.py:798]
{rank 0/128} MD step = 465600 step time: 00:00:00.329327 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:02:01,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 49.628 -33801 5439.3 -39241 -39241 0.00020954 6.667e-05 0.00040002 6.9429e+05 2024-05-10 14:02:35,011 INFO [main.py:798]
{rank 0/128} MD step = 465700 step time: 00:00:00.265652 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:02:50,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 49.919 -33700 5471.2 -39171 -39171 0.00016191 8.5719e-05 0.00022382 6.9446e+05 2024-05-10 14:03:25,343 INFO [main.py:798]
{rank 0/128} MD step = 465800 step time: 00:00:00.266344 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:03:38,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 50.679 -33651 5554.5 -39206 -39206 0.00026668 0.00015239 0.00027621 6.946e+05 2024-05-10 14:04:17,032 INFO [main.py:798]
{rank 0/128} MD step = 465900 step time: 00:00:00.317726 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:04:33,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 49.32 -33896 5405.5 -39302 -39302 0.00017144 0.00022858 0.00026668 6.9477e+05 2024-05-10 14:05:04,739 INFO [main.py:798]
{rank 0/128} MD step = 466000 step time: 00:00:00.415423 Performance: 32.974 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:05:18,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 49.984 -33657 5478.3 -39136 -39136 0.00027621 0.00011429 0.00041907 6.9494e+05 2024-05-10 14:05:50,685 INFO [main.py:798]
{rank 0/128} MD step = 466100 step time: 00:00:00.358051 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:06:10,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 50.678 -33562 5554.4 -39117 -39117 0.00022858 0.00013334 0.00051431 6.9509e+05 2024-05-10 14:06:41,557 INFO [main.py:798]
{rank 0/128} MD step = 466200 step time: 00:00:00.365804 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:07:01,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 49.751 -33861 5452.8 -39314 -39314 0.00029525 0.00020954 0.00032383 6.9521e+05 2024-05-10 14:07:31,479 INFO [main.py:798]
{rank 0/128} MD step = 466300 step time: 00:00:00.345292 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:07:44,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 49.815 -33761 5459.8 -39221 -39221 0.00022858 0.00015239 0.00043812 6.9539e+05 2024-05-10 14:08:17,477 INFO [main.py:798]
{rank 0/128} MD step = 466400 step time: 00:00:00.275459 Performance: 32.976 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:08:35,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 50.678 -33548 5554.4 -39103 -39103 0.00026668 0.00012382 0.0003905 6.9555e+05 2024-05-10 14:09:08,965 INFO [main.py:798]
{rank 0/128} MD step = 466500 step time: 00:00:00.346234 Performance: 32.976 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:09:23,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 49.86 -33710 5464.7 -39175 -39175 0.00038097 9.5243e-05 0.00037145 6.957e+05 2024-05-10 14:09:55,531 INFO [main.py:798]
{rank 0/128} MD step = 466600 step time: 00:00:00.328415 Performance: 32.977 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:10:08,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 49.635 -33773 5440 -39213 -39213 0.00053336 1.9049e-05 0.00040478 6.9586e+05 2024-05-10 14:10:38,112 INFO [main.py:798]
{rank 0/128} MD step = 466700 step time: 00:00:00.267979 Performance: 32.978 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-10 14:10:51,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 49.47 -33839 5421.9 -39261 -39261 0.00022858 7.6195e-05 0.00028573 6.96e+05 2024-05-10 14:11:24,366 INFO [main.py:798]
{rank 0/128} MD step = 466800 step time: 00:00:00.274285 Performance: 32.979 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:11:37,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 48.463 -34001 5311.6 -39313 -39313 0.00028573 0.00024763 0.0003143 6.9614e+05 2024-05-10 14:12:12,249 INFO [main.py:798]
{rank 0/128} MD step = 466900 step time: 00:00:00.320960 Performance: 32.980 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:12:24,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 50.152 -33703 5496.7 -39200 -39200 0.00024763 0.00017144 0.00026668 6.9631e+05 2024-05-10 14:12:59,717 INFO [main.py:798]
{rank 0/128} MD step = 467000 step time: 00:00:00.349909 Performance: 32.980 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:13:12,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 50.232 -33676 5505.5 -39182 -39182 0.0003143 0.00019049 0.00022858 6.9646e+05 2024-05-10 14:13:46,240 INFO [main.py:798]
{rank 0/128} MD step = 467100 step time: 00:00:00.293698 Performance: 32.981 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:13:57,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 49.946 -33700 5474.1 -39174 -39174 5.7146e-05 0.00020954 0.0003524 6.9661e+05 2024-05-10 14:14:32,176 INFO [main.py:798]
{rank 0/128} MD step = 467200 step time: 00:00:00.331209 Performance: 32.982 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:14:44,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 49.763 -33721 5454 -39175 -39175 0.00023811 0.00020954 0.00019049 6.9675e+05 2024-05-10 14:15:16,062 INFO [main.py:798]
{rank 0/128} MD step = 467300 step time: 00:00:00.306076 Performance: 32.983 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:15:28,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 50.028 -33788 5483.1 -39271 -39271 0.00010477 0.00022858 0.00047622 6.9689e+05 2024-05-10 14:16:04,170 INFO [main.py:798]
{rank 0/128} MD step = 467400 step time: 00:00:00.290901 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:16:16,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 50.141 -33793 5495.6 -39289 -39289 0.00030478 0.00019049 0.00043812 6.9703e+05 2024-05-10 14:16:47,431 INFO [main.py:798]
{rank 0/128} MD step = 467500 step time: 00:00:00.275701 Performance: 32.985 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:16:59,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 50.485 -33658 5533.2 -39191 -39191 0.00025716 0.00015239 0.00010477 6.9717e+05 2024-05-10 14:17:35,115 INFO [main.py:798]
{rank 0/128} MD step = 467600 step time: 00:00:00.313697 Performance: 32.986 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:17:46,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 49.979 -33777 5477.7 -39255 -39255 0.00019049 0.00016429 0.00029525 6.9736e+05 2024-05-10 14:18:20,651 INFO [main.py:798]
{rank 0/128} MD step = 467700 step time: 00:00:00.344398 Performance: 32.987 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:18:35,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 49.167 -33833 5388.8 -39222 -39222 0.00031907 0.00022858 0.00030478 6.9752e+05 2024-05-10 14:19:09,908 INFO [main.py:798]
{rank 0/128} MD step = 467800 step time: 00:00:00.377333 Performance: 32.987 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:19:25,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 49.621 -33846 5438.5 -39284 -39284 0.00020954 0.00011429 0.00032383 6.9764e+05 2024-05-10 14:19:56,077 INFO [main.py:798]
{rank 0/128} MD step = 467900 step time: 00:00:00.343032 Performance: 32.988 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:20:08,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 50.483 -33678 5533 -39211 -39211 0.00026668 0.00020954 0.00036193 6.978e+05 2024-05-10 14:20:39,616 INFO [main.py:798]
{rank 0/128} MD step = 468000 step time: 00:00:00.361723 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:20:53,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 50.537 -33721 5538.9 -39260 -39260 0.00036669 3.8097e-05 0.00030478 6.9795e+05 2024-05-10 14:21:25,022 INFO [main.py:798]
{rank 0/128} MD step = 468100 step time: 00:00:00.312220 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:21:38,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 49.274 -33827 5400.5 -39228 -39228 0.00020954 0.00025716 0.00034288 6.981e+05 2024-05-10 14:22:11,953 INFO [main.py:798]
{rank 0/128} MD step = 468200 step time: 00:00:00.280619 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:22:27,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 50.071 -33649 5487.9 -39137 -39137 0.00012382 0.00013334 0.00041907 6.9826e+05 2024-05-10 14:22:59,512 INFO [main.py:798]
{rank 0/128} MD step = 468300 step time: 00:00:00.313646 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:23:21,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 50.339 -33706 5517.3 -39223 -39223 0.00011429 0.00026668 0.00045241 6.9843e+05 2024-05-10 14:23:52,551 INFO [main.py:798]
{rank 0/128} MD step = 468400 step time: 00:00:00.292475 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:24:10,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 49.421 -33809 5416.6 -39225 -39225 0.00016668 0.00022858 0.00040002 6.9858e+05 2024-05-10 14:24:44,964 INFO [main.py:798]
{rank 0/128} MD step = 468500 step time: 00:00:00.337268 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:24:59,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 49.62 -33836 5438.5 -39274 -39274 0.00014287 0.00019049 0.00035716 6.9871e+05 2024-05-10 14:25:30,131 INFO [main.py:798]
{rank 0/128} MD step = 468600 step time: 00:00:00.274393 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:26:05,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 49.929 -33746 5472.3 -39219 -39219 0.00032383 0.00024763 0.00028573 6.9886e+05 2024-05-10 14:26:42,501 INFO [main.py:798]
{rank 0/128} MD step = 468700 step time: 00:00:00.283147 Performance: 32.990 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:26:57,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 49.869 -33816 5465.7 -39282 -39282 0.00019049 0.00022382 0.00040002 6.9901e+05 2024-05-10 14:27:34,520 INFO [main.py:798]
{rank 0/128} MD step = 468800 step time: 00:00:00.336506 Performance: 32.990 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:27:49,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 49.767 -33681 5454.5 -39136 -39136 0.00018572 0.00013334 0.00042383 6.9919e+05 2024-05-10 14:28:25,002 INFO [main.py:798]
{rank 0/128} MD step = 468900 step time: 00:00:00.318790 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:28:38,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 50.82 -33634 5569.9 -39204 -39204 0.00029525 0.00013334 0.00035002 6.9935e+05 2024-05-10 14:29:14,530 INFO [main.py:798]
{rank 0/128} MD step = 469000 step time: 00:00:00.371313 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:29:30,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 50.274 -33726 5510.1 -39236 -39236 0.00017144 0.00019049 0.00034288 6.9948e+05 2024-05-10 14:30:02,398 INFO [main.py:798]
{rank 0/128} MD step = 469100 step time: 00:00:00.325806 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:30:32,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 50.176 -33726 5499.3 -39225 -39225 0.00028573 0.00028573 0.00036193 6.9964e+05 2024-05-10 14:31:08,193 INFO [main.py:798]
{rank 0/128} MD step = 469200 step time: 00:00:00.326428 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:31:23,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 50.292 -33697 5512.1 -39209 -39209 0.00020477 0.00022858 0.00048574 6.9981e+05 2024-05-10 14:31:58,718 INFO [main.py:798]
{rank 0/128} MD step = 469300 step time: 00:00:00.328773 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:32:17,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 51.101 -33705 5600.8 -39306 -39306 0.00024763 0.00015239 0.00034288 6.9996e+05 2024-05-10 14:32:53,646 INFO [main.py:798]
{rank 0/128} MD step = 469400 step time: 00:00:00.401380 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:33:07,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 50.328 -33638 5516 -39154 -39154 0.00027621 0.00024763 0.00041907 7.0014e+05 2024-05-10 14:33:42,123 INFO [main.py:798]
{rank 0/128} MD step = 469500 step time: 00:00:00.348398 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:33:58,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 49.182 -33823 5390.4 -39213 -39213 0.00025716 9.5243e-05 0.00027621 7.0027e+05 2024-05-10 14:34:32,980 INFO [main.py:798]
{rank 0/128} MD step = 469600 step time: 00:00:00.326615 Performance: 32.990 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-10 14:34:47,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 50.326 -33802 5515.8 -39318 -39318 0.00018096 0.00015239 0.00026668 7.0042e+05 2024-05-10 14:35:22,422 INFO [main.py:798]
{rank 0/128} MD step = 469700 step time: 00:00:00.329551 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:35:39,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 50.108 -33811 5491.9 -39302 -39302 0.00022858 0.00028573 0.00030954 7.0056e+05 2024-05-10 14:36:08,154 INFO [main.py:798]
{rank 0/128} MD step = 469800 step time: 00:00:00.309722 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:36:19,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 50.344 -33677 5517.7 -39195 -39195 0.00026668 0.00015239 0.00026668 7.0072e+05 2024-05-10 14:36:59,029 INFO [main.py:798]
{rank 0/128} MD step = 469900 step time: 00:00:00.318441 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:37:13,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 50.01 -33792 5481.1 -39273 -39273 0.00026668 0.00030478 0.00013334 7.0086e+05 2024-05-10 14:37:45,117 INFO [main.py:798]
{rank 0/128} MD step = 470000 step time: 00:00:00.315332 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:38:05,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 49.305 -33982 5403.8 -39386 -39386 0.00019049 0.00022858 0.00032383 7.01e+05 2024-05-10 14:38:38,282 INFO [main.py:798]
{rank 0/128} MD step = 470100 step time: 00:00:00.322517 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:38:57,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 49.793 -33864 5457.4 -39322 -39322 0.0003143 7.6195e-05 0.00049527 7.0116e+05 2024-05-10 14:39:34,468 INFO [main.py:798]
{rank 0/128} MD step = 470200 step time: 00:00:00.351945 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:39:51,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 50.167 -33696 5498.3 -39194 -39194 0.00022858 0.00029525 0.00026192 7.0136e+05 2024-05-10 14:40:22,375 INFO [main.py:798]
{rank 0/128} MD step = 470300 step time: 00:00:00.312293 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:40:35,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 49.36 -33860 5409.9 -39270 -39270 0.00027859 0.00026668 0.00053336 7.015e+05 2024-05-10 14:41:05,615 INFO [main.py:798]
{rank 0/128} MD step = 470400 step time: 00:00:00.304224 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:41:20,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 50.019 -33825 5482.1 -39307 -39307 0.00026668 0.00020477 0.00047622 7.0168e+05 2024-05-10 14:41:56,007 INFO [main.py:798]
{rank 0/128} MD step = 470500 step time: 00:00:00.299494 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:42:18,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 50.181 -33801 5499.9 -39301 -39301 0.00025716 0.00024763 0.00041907 7.0184e+05 2024-05-10 14:42:52,606 INFO [main.py:798]
{rank 0/128} MD step = 470600 step time: 00:00:00.340510 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:43:26,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 49.873 -33943 5466.2 -39409 -39409 1.9049e-05 0.00021906 0.00034288 7.0197e+05 2024-05-10 14:44:02,546 INFO [main.py:798]
{rank 0/128} MD step = 470700 step time: 00:00:00.367637 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:44:24,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 48.924 -33895 5362.1 -39257 -39257 0.00022858 0.00020954 0.00036193 7.0214e+05 2024-05-10 14:44:55,717 INFO [main.py:798]
{rank 0/128} MD step = 470800 step time: 00:00:00.333676 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:45:11,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 49.955 -33889 5475.2 -39365 -39365 -7.6195e-05 0.00029764 0.00017144 7.0228e+05 2024-05-10 14:45:45,816 INFO [main.py:798]
{rank 0/128} MD step = 470900 step time: 00:00:00.382743 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:46:00,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 49.895 -33882 5468.6 -39351 -39351 0.00023811 0.00026668 0.00038097 7.0243e+05 2024-05-10 14:46:34,846 INFO [main.py:798]
{rank 0/128} MD step = 471000 step time: 00:00:00.371091 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:46:48,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 49.766 -33788 5454.4 -39242 -39242 7.6195e-05 0.00024763 0.00029525 7.0256e+05 2024-05-10 14:47:18,841 INFO [main.py:798]
{rank 0/128} MD step = 471100 step time: 00:00:00.300810 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:47:43,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 50.492 -33702 5533.9 -39236 -39236 0.00019049 0.00027621 0.00028573 7.0274e+05 2024-05-10 14:48:16,497 INFO [main.py:798]
{rank 0/128} MD step = 471200 step time: 00:00:00.346598 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:48:34,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 49.114 -33912 5383 -39295 -39295 0.00023097 0.00020001 0.00030478 7.0288e+05 2024-05-10 14:49:06,225 INFO [main.py:798]
{rank 0/128} MD step = 471300 step time: 00:00:00.390806 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:49:29,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 50.04 -33790 5484.4 -39275 -39275 0.00020954 0.00020954 0.00045717 7.0304e+05 2024-05-10 14:49:58,703 INFO [main.py:798]
{rank 0/128} MD step = 471400 step time: 00:00:00.344123 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:50:14,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 50.257 -33614 5508.3 -39122 -39122 0.00028573 0.00011429 0.00023335 7.0318e+05 2024-05-10 14:50:44,270 INFO [main.py:798]
{rank 0/128} MD step = 471500 step time: 00:00:00.275720 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:50:57,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 50.104 -33641 5491.5 -39133 -39133 0.00030478 0.00022858 0.00027144 7.0333e+05 2024-05-10 14:51:34,183 INFO [main.py:798]
{rank 0/128} MD step = 471600 step time: 00:00:00.339952 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:51:50,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 50.187 -33691 5500.6 -39192 -39192 0.00024287 0.0002524 0.00030478 7.0347e+05 2024-05-10 14:52:21,819 INFO [main.py:798]
{rank 0/128} MD step = 471700 step time: 00:00:00.332252 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:52:36,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 49.524 -33680 5427.9 -39107 -39107 0.00029525 0.00026668 0.00047622 7.0362e+05 2024-05-10 14:53:12,702 INFO [main.py:798]
{rank 0/128} MD step = 471800 step time: 00:00:00.314831 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:53:37,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 49.482 -33774 5423.2 -39197 -39197 0.00030478 0.00028573 0.00021906 7.0379e+05 2024-05-10 14:54:09,034 INFO [main.py:798]
{rank 0/128} MD step = 471900 step time: 00:00:00.395613 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:54:33,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 50.139 -33727 5495.3 -39222 -39222 0.00023811 0.00024763 0.00034288 7.0391e+05 2024-05-10 14:55:03,729 INFO [main.py:798]
{rank 0/128} MD step = 472000 step time: 00:00:00.346258 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:55:17,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 50.113 -33747 5492.5 -39239 -39239 0.00026668 0.00028573 0.00024287 7.0408e+05 2024-05-10 14:55:47,729 INFO [main.py:798]
{rank 0/128} MD step = 472100 step time: 00:00:00.350619 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:56:05,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 49.844 -33757 5463 -39220 -39220 0.00028573 0.00015239 0.00044764 7.0426e+05 2024-05-10 14:56:42,066 INFO [main.py:798]
{rank 0/128} MD step = 472200 step time: 00:00:00.376941 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:57:06,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 50.005 -33693 5480.6 -39174 -39174 0.00022858 0.00013334 0.00020001 7.0441e+05 2024-05-10 14:57:38,162 INFO [main.py:798]
{rank 0/128} MD step = 472300 step time: 00:00:00.464798 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:57:54,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 50.846 -33627 5572.8 -39200 -39200 0.00025716 -5.7146e-05 0.00040002 7.0458e+05 2024-05-10 14:58:23,554 INFO [main.py:798]
{rank 0/128} MD step = 472400 step time: 00:00:00.332366 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:58:55,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 50.47 -33785 5531.6 -39317 -39317 0.00026668 0.00024763 0.00032383 7.0468e+05 2024-05-10 14:59:25,389 INFO [main.py:798]
{rank 0/128} MD step = 472500 step time: 00:00:00.366887 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 14:59:44,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 50.083 -33681 5489.1 -39170 -39170 0.00028573 0.00029049 0.00026668 7.0485e+05 2024-05-10 15:00:13,288 INFO [main.py:798]
{rank 0/128} MD step = 472600 step time: 00:00:00.255874 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:00:27,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 49.338 -33728 5407.5 -39135 -39135 0.00015239 0.00022858 0.00038097 7.0499e+05 2024-05-10 15:01:03,209 INFO [main.py:798]
{rank 0/128} MD step = 472700 step time: 00:00:00.307026 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:01:24,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 50.948 -33653 5583.9 -39237 -39237 0.00025716 0.0001381 0.00026668 7.0515e+05 2024-05-10 15:01:57,638 INFO [main.py:798]
{rank 0/128} MD step = 472800 step time: 00:00:00.346198 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:02:13,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 49.486 -33779 5423.7 -39202 -39202 0.00028573 0.00020954 0.00032383 7.0529e+05 2024-05-10 15:02:49,943 INFO [main.py:798]
{rank 0/128} MD step = 472900 step time: 00:00:00.436393 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:03:18,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 49.611 -33595 5437.4 -39032 -39032 0.00026668 0.00015239 0.00043812 7.0547e+05 2024-05-10 15:03:48,463 INFO [main.py:798]
{rank 0/128} MD step = 473000 step time: 00:00:00.361838 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:04:01,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 50.152 -33742 5496.7 -39238 -39238 0.00032383 0.00015239 0.00034288 7.0559e+05 2024-05-10 15:04:37,159 INFO [main.py:798]
{rank 0/128} MD step = 473100 step time: 00:00:00.378657 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:04:54,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 49.566 -33683 5432.5 -39115 -39115 0.00024763 0.00019049 0.00025716 7.0576e+05 2024-05-10 15:05:24,199 INFO [main.py:798]
{rank 0/128} MD step = 473200 step time: 00:00:00.356935 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:05:38,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 49.682 -33740 5445.2 -39185 -39185 0.00027144 0.00022858 0.00020001 7.0588e+05 2024-05-10 15:06:13,189 INFO [main.py:798]
{rank 0/128} MD step = 473300 step time: 00:00:00.293011 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:06:32,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 50.11 -33681 5492.1 -39173 -39173 0.00022858 0.00013334 0.00041907 7.0603e+05 2024-05-10 15:07:03,565 INFO [main.py:798]
{rank 0/128} MD step = 473400 step time: 00:00:00.291392 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:07:20,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 50.348 -33720 5518.2 -39238 -39238 0.00028573 0.00019049 0.00022858 7.062e+05 2024-05-10 15:07:51,929 INFO [main.py:798]
{rank 0/128} MD step = 473500 step time: 00:00:00.308769 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:08:04,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 50.19 -33721 5500.9 -39222 -39222 0.00026192 0.00024763 0.00034288 7.0635e+05 2024-05-10 15:08:39,745 INFO [main.py:798]
{rank 0/128} MD step = 473600 step time: 00:00:00.364612 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:08:57,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 50.293 -33677 5512.1 -39189 -39189 0.00028573 0.00013334 0.0003524 7.065e+05 2024-05-10 15:09:30,657 INFO [main.py:798]
{rank 0/128} MD step = 473700 step time: 00:00:00.290557 Performance: 32.996 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:09:45,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 50.174 -33775 5499.1 -39274 -39274 0.00023811 0.00026668 0.00038097 7.0665e+05 2024-05-10 15:10:21,598 INFO [main.py:798]
{rank 0/128} MD step = 473800 step time: 00:00:00.330950 Performance: 32.996 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:10:53,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 49.929 -33740 5472.3 -39212 -39212 0.00026668 0.00020954 0.00043812 7.068e+05 2024-05-10 15:11:24,156 INFO [main.py:798]
{rank 0/128} MD step = 473900 step time: 00:00:00.319051 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:11:37,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 49.427 -33749 5417.2 -39166 -39166 0.00017144 0.00021906 0.00033335 7.0696e+05 2024-05-10 15:12:11,680 INFO [main.py:798]
{rank 0/128} MD step = 474000 step time: 00:00:00.284720 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:12:25,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 49.511 -33836 5426.4 -39262 -39262 0.00015239 0.0002143 0.00032383 7.0709e+05 2024-05-10 15:13:00,510 INFO [main.py:798]
{rank 0/128} MD step = 474100 step time: 00:00:00.309897 Performance: 32.996 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:13:14,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 50.591 -33614 5544.8 -39159 -39159 0.00021906 0.00025716 0.00020954 7.0727e+05 2024-05-10 15:13:48,749 INFO [main.py:798]
{rank 0/128} MD step = 474200 step time: 00:00:00.309504 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:14:02,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 50.413 -33680 5525.3 -39206 -39206 0.00027144 0.00026668 0.0004286 7.0741e+05 2024-05-10 15:14:35,522 INFO [main.py:798]
{rank 0/128} MD step = 474300 step time: 00:00:00.320905 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:14:52,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 49.959 -33663 5475.6 -39139 -39139 0.0002143 9.5243e-05 0.00022858 7.0756e+05 2024-05-10 15:15:23,996 INFO [main.py:798]
{rank 0/128} MD step = 474400 step time: 00:00:00.300000 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:16:09,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 49.622 -33691 5438.6 -39130 -39130 0.00030478 0.00022858 0.00040955 7.0773e+05 2024-05-10 15:16:40,012 INFO [main.py:798]
{rank 0/128} MD step = 474500 step time: 00:00:00.321780 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:17:29,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 50.464 -33640 5530.9 -39171 -39171 0.00035716 0.00021906 0.00045717 7.0786e+05 2024-05-10 15:18:00,263 INFO [main.py:798]
{rank 0/128} MD step = 474600 step time: 00:00:00.310377 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:18:17,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 50.166 -33618 5498.3 -39116 -39116 0.00015239 0.00015239 0.00027621 7.0802e+05 2024-05-10 15:18:46,265 INFO [main.py:798]
{rank 0/128} MD step = 474700 step time: 00:00:00.309670 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:19:14,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 50.939 -33528 5583 -39111 -39111 0.00026668 0.00015477 0.00022858 7.0818e+05 2024-05-10 15:19:43,750 INFO [main.py:798]
{rank 0/128} MD step = 474800 step time: 00:00:00.340489 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:20:01,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 50.553 -33635 5540.6 -39176 -39176 0.00024763 0.00022858 0.00038097 7.0833e+05 2024-05-10 15:20:31,299 INFO [main.py:798]
{rank 0/128} MD step = 474900 step time: 00:00:00.326553 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:20:57,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 49.386 -33776 5412.8 -39188 -39188 0.00030478 0.00025716 0.00036669 7.0852e+05 2024-05-10 15:21:25,402 INFO [main.py:798]
{rank 0/128} MD step = 475000 step time: 00:00:00.311748 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:21:42,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 50.408 -33666 5524.8 -39191 -39191 0.00027144 0.00020954 0.00019049 7.0865e+05 2024-05-10 15:22:14,394 INFO [main.py:798]
{rank 0/128} MD step = 475100 step time: 00:00:00.326542 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:22:31,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 49.325 -33692 5406 -39098 -39098 0.00030478 0.00018096 0.00045717 7.0882e+05 2024-05-10 15:23:00,199 INFO [main.py:798]
{rank 0/128} MD step = 475200 step time: 00:00:00.301048 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:23:29,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 50.757 -33540 5563 -39103 -39103 0.00032383 0.00018096 0.00040955 7.0897e+05 2024-05-10 15:24:04,410 INFO [main.py:798]
{rank 0/128} MD step = 475300 step time: 00:00:00.278172 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:24:19,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 50.574 -33652 5543 -39195 -39195 0.00024763 0.00038097 0.00013334 7.0913e+05 2024-05-10 15:24:54,001 INFO [main.py:798]
{rank 0/128} MD step = 475400 step time: 00:00:00.327738 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:25:11,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 50.957 -33626 5584.9 -39211 -39211 0.00020954 0.00030478 0.00041907 7.093e+05 2024-05-10 15:25:42,796 INFO [main.py:798]
{rank 0/128} MD step = 475500 step time: 00:00:00.330040 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:25:55,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 50.729 -33640 5559.9 -39200 -39200 0.00020001 0.00011429 0.00028573 7.0943e+05 2024-05-10 15:26:30,211 INFO [main.py:798]
{rank 0/128} MD step = 475600 step time: 00:00:00.315573 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:26:46,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 49.825 -33742 5460.9 -39203 -39203 0.00023811 0.00020001 0.00026668 7.096e+05 2024-05-10 15:27:19,099 INFO [main.py:798]
{rank 0/128} MD step = 475700 step time: 00:00:00.336043 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:27:31,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 50.056 -33669 5486.2 -39155 -39155 0.00026668 0.00026668 0.00050479 7.0977e+05 2024-05-10 15:28:03,557 INFO [main.py:798]
{rank 0/128} MD step = 475800 step time: 00:00:00.297548 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:28:18,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 49.618 -33806 5438.2 -39245 -39245 0.00026668 0.00024763 0.00043812 7.0993e+05 2024-05-10 15:28:52,931 INFO [main.py:798]
{rank 0/128} MD step = 475900 step time: 00:00:00.431703 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:29:10,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 49.424 -33803 5416.9 -39220 -39220 0.00026668 0.00014287 0.00041907 7.1009e+05 2024-05-10 15:29:40,025 INFO [main.py:798]
{rank 0/128} MD step = 476000 step time: 00:00:00.331351 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:30:01,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 49.956 -33699 5475.2 -39174 -39174 0.00026668 0.00018572 0.00048574 7.1024e+05 2024-05-10 15:30:34,490 INFO [main.py:798]
{rank 0/128} MD step = 476100 step time: 00:00:00.308864 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:30:53,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 50.067 -33696 5487.4 -39183 -39183 0.00020954 0.00021906 0.00045717 7.1042e+05 2024-05-10 15:31:25,373 INFO [main.py:798]
{rank 0/128} MD step = 476200 step time: 00:00:00.333721 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-10 15:31:40,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 49.464 -33799 5421.3 -39221 -39221 0.00020954 0.00024763 0.00033335 7.1055e+05 2024-05-10 15:32:10,423 INFO [main.py:798]
{rank 0/128} MD step = 476300 step time: 00:00:00.312405 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:32:23,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 49.585 -33810 5434.6 -39244 -39244 0.00017144 0.00033335 0.00044764 7.107e+05 2024-05-10 15:32:57,930 INFO [main.py:798]
{rank 0/128} MD step = 476400 step time: 00:00:00.371390 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:33:12,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 50.483 -33692 5533 -39225 -39225 0.00022858 0.00016668 0.00043812 7.1088e+05 2024-05-10 15:33:41,815 INFO [main.py:798]
{rank 0/128} MD step = 476500 step time: 00:00:00.362776 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:34:02,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 50.355 -33647 5519 -39166 -39166 0.00028573 0.00028573 0.00047622 7.1105e+05 2024-05-10 15:34:30,862 INFO [main.py:798]
{rank 0/128} MD step = 476600 step time: 00:00:00.274364 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:34:44,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 50.102 -33684 5491.3 -39176 -39176 0.00019049 0.00024763 0.00024763 7.1122e+05 2024-05-10 15:35:19,368 INFO [main.py:798]
{rank 0/128} MD step = 476700 step time: 00:00:00.334958 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:35:41,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 49.734 -33843 5450.9 -39294 -39294 0.00020954 3.8097e-05 0.00045717 7.1134e+05 2024-05-10 15:36:14,949 INFO [main.py:798]
{rank 0/128} MD step = 476800 step time: 00:00:00.378738 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:36:36,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 49.868 -33822 5465.6 -39288 -39288 0.00028573 0.00024763 0.0003143 7.1147e+05 2024-05-10 15:37:03,823 INFO [main.py:798]
{rank 0/128} MD step = 476900 step time: 00:00:00.284549 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:37:19,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 50.074 -33673 5488.2 -39161 -39161 0.00013334 0.00011429 0.00026668 7.1164e+05 2024-05-10 15:37:48,910 INFO [main.py:798]
{rank 0/128} MD step = 477000 step time: 00:00:00.351984 Performance: 33.000 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:38:04,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 48.857 -33895 5354.7 -39250 -39250 0.00022858 0.00020001 0.00015239 7.1178e+05 2024-05-10 15:38:35,303 INFO [main.py:798]
{rank 0/128} MD step = 477100 step time: 00:00:00.284284 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:38:49,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 50.196 -33670 5501.6 -39172 -39172 0.00019049 0.0003143 0.00030478 7.1196e+05 2024-05-10 15:39:23,962 INFO [main.py:798]
{rank 0/128} MD step = 477200 step time: 00:00:00.285645 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:39:42,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 49.256 -33754 5398.5 -39152 -39152 0.00029049 0.00020001 0.00024763 7.121e+05 2024-05-10 15:40:13,670 INFO [main.py:798]
{rank 0/128} MD step = 477300 step time: 00:00:00.346779 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:40:30,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 49.606 -33729 5436.8 -39166 -39166 0.0003524 0.00018096 0.00032383 7.1226e+05 2024-05-10 15:40:59,629 INFO [main.py:798]
{rank 0/128} MD step = 477400 step time: 00:00:00.255763 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:41:20,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 50.412 -33701 5525.2 -39226 -39226 0.00023811 0.00022858 0.0002524 7.1239e+05 2024-05-10 15:41:55,123 INFO [main.py:798]
{rank 0/128} MD step = 477500 step time: 00:00:00.315994 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:42:16,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 50.278 -33783 5510.5 -39294 -39294 0.00028573 0.00017144 0.00047622 7.1253e+05 2024-05-10 15:42:46,519 INFO [main.py:798]
{rank 0/128} MD step = 477600 step time: 00:00:00.313550 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:43:04,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 50.041 -33675 5484.6 -39160 -39160 0.00028573 0.00015239 0.00038097 7.127e+05 2024-05-10 15:43:32,600 INFO [main.py:798]
{rank 0/128} MD step = 477700 step time: 00:00:00.263488 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:43:44,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 50.098 -33647 5490.8 -39138 -39138 0.00025716 0.00023811 0.00038097 7.1286e+05 2024-05-10 15:44:18,420 INFO [main.py:798]
{rank 0/128} MD step = 477800 step time: 00:00:00.272321 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:44:37,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 49.504 -33687 5425.7 -39113 -39113 0.00011429 0.00015239 0.0003143 7.1299e+05 2024-05-10 15:45:08,635 INFO [main.py:798]
{rank 0/128} MD step = 477900 step time: 00:00:00.282164 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:45:21,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 50.229 -33669 5505.2 -39175 -39175 0.00026668 0.00015239 0.00029525 7.1315e+05 2024-05-10 15:45:53,065 INFO [main.py:798]
{rank 0/128} MD step = 478000 step time: 00:00:00.316840 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:46:15,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 49.945 -33731 5474 -39205 -39205 0.00026668 0.00023811 0.00033335 7.1328e+05 2024-05-10 15:46:46,667 INFO [main.py:798]
{rank 0/128} MD step = 478100 step time: 00:00:00.305771 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:47:03,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 49.984 -33724 5478.3 -39202 -39202 0.00012382 0.00021906 0.00041907 7.1343e+05 2024-05-10 15:47:37,671 INFO [main.py:798]
{rank 0/128} MD step = 478200 step time: 00:00:00.386209 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:47:52,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 50.029 -33683 5483.2 -39167 -39167 0.00029525 0.00024763 0.00040955 7.1359e+05 2024-05-10 15:48:22,597 INFO [main.py:798]
{rank 0/128} MD step = 478300 step time: 00:00:00.355519 Performance: 33.006 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:48:37,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 49.955 -33739 5475.2 -39214 -39214 0.00030478 0.00014287 0.00010477 7.1376e+05 2024-05-10 15:49:09,305 INFO [main.py:798]
{rank 0/128} MD step = 478400 step time: 00:00:00.318189 Performance: 33.007 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:49:23,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 49.628 -33832 5439.3 -39271 -39271 0.00022858 0.00014287 0.00027382 7.139e+05 2024-05-10 15:49:52,050 INFO [main.py:798]
{rank 0/128} MD step = 478500 step time: 00:00:00.341229 Performance: 33.008 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:50:08,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 50.465 -33560 5531.1 -39091 -39091 0.00025716 0.00016191 0.00018096 7.1407e+05 2024-05-10 15:50:37,967 INFO [main.py:798]
{rank 0/128} MD step = 478600 step time: 00:00:00.299098 Performance: 33.009 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:50:51,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 49.437 -33842 5418.4 -39260 -39260 0.00011429 9.5243e-05 0.00042383 7.1424e+05 2024-05-10 15:51:25,783 INFO [main.py:798]
{rank 0/128} MD step = 478700 step time: 00:00:00.278519 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:51:44,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 50.149 -33622 5496.4 -39118 -39118 0.0002143 0.00032383 0.00026192 7.144e+05 2024-05-10 15:52:19,356 INFO [main.py:798]
{rank 0/128} MD step = 478800 step time: 00:00:00.347836 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:52:33,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 49.481 -33689 5423.2 -39112 -39112 0.00019049 0.00030716 0.00046669 7.1456e+05 2024-05-10 15:53:05,155 INFO [main.py:798]
{rank 0/128} MD step = 478900 step time: 00:00:00.438248 Performance: 33.011 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:53:17,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 50.313 -33777 5514.3 -39291 -39291 0.00032383 0.00020954 0.00043812 7.1469e+05 2024-05-10 15:53:50,932 INFO [main.py:798]
{rank 0/128} MD step = 479000 step time: 00:00:00.301131 Performance: 33.011 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:54:06,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 50.198 -33723 5501.8 -39225 -39225 0.00019049 0.00030478 0.00049527 7.1484e+05 2024-05-10 15:54:40,961 INFO [main.py:798]
{rank 0/128} MD step = 479100 step time: 00:00:00.308355 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:54:58,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 49.912 -33565 5470.4 -39036 -39036 0.00027621 0.00019049 0.0003524 7.1503e+05 2024-05-10 15:55:26,983 INFO [main.py:798]
{rank 0/128} MD step = 479200 step time: 00:00:00.323854 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:55:43,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 50.748 -33599 5562 -39161 -39161 0.00030478 0.00015239 0.00030478 7.1514e+05 2024-05-10 15:56:12,618 INFO [main.py:798]
{rank 0/128} MD step = 479300 step time: 00:00:00.333291 Performance: 33.013 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 15:56:41,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 50.361 -33546 5519.6 -39066 -39066 0.00022858 0.00028097 0.00021906 7.1534e+05 2024-05-10 15:57:12,176 INFO [main.py:798]
{rank 0/128} MD step = 479400 step time: 00:00:00.376853 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 15:57:28,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 50.057 -33682 5486.4 -39169 -39169 0.00022858 0.00020001 0.00041907 7.1545e+05 2024-05-10 15:57:57,305 INFO [main.py:798]
{rank 0/128} MD step = 479500 step time: 00:00:00.270599 Performance: 33.013 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 15:58:09,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 49.621 -33709 5438.6 -39147 -39147 0.00011429 0.0001762 0.00036193 7.1564e+05 2024-05-10 15:58:46,265 INFO [main.py:798]
{rank 0/128} MD step = 479600 step time: 00:00:00.332609 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 15:59:02,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 50.162 -33669 5497.8 -39167 -39167 0.00017144 0.00019049 0.00028573 7.1579e+05 2024-05-10 15:59:31,095 INFO [main.py:798]
{rank 0/128} MD step = 479700 step time: 00:00:00.255118 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 15:59:47,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 49.477 -33676 5422.7 -39099 -39099 0.0003143 0.00028573 0.00040717 7.1596e+05 2024-05-10 16:00:20,986 INFO [main.py:798]
{rank 0/128} MD step = 479800 step time: 00:00:00.351315 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:00:37,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 49.738 -33751 5451.3 -39203 -39203 0.00020954 0.00022858 0.00028573 7.161e+05 2024-05-10 16:01:09,218 INFO [main.py:798]
{rank 0/128} MD step = 479900 step time: 00:00:00.337561 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:01:25,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 50.363 -33658 5519.8 -39178 -39178 0.00022858 0.00017144 0.00037145 7.1626e+05 2024-05-10 16:01:57,863 INFO [main.py:798]
{rank 0/128} MD step = 480000 step time: 00:00:00.350246 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:02:11,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 50.412 -33724 5525.2 -39250 -39250 0.00028573 0.00024763 0.00036193 7.1642e+05 2024-05-10 16:02:40,992 INFO [main.py:798]
{rank 0/128} MD step = 480100 step time: 00:00:00.322485 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:02:55,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 49.986 -33668 5478.5 -39147 -39147 0.00029525 0.00027621 0.00045717 7.1659e+05 2024-05-10 16:03:25,914 INFO [main.py:798]
{rank 0/128} MD step = 480200 step time: 00:00:00.339231 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:03:40,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 49.814 -33775 5459.7 -39235 -39235 0.00020477 0.00011429 0.00052384 7.1674e+05 2024-05-10 16:04:10,796 INFO [main.py:798]
{rank 0/128} MD step = 480300 step time: 00:00:00.330668 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:04:27,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 49.029 -33704 5373.7 -39078 -39078 0.00029525 0.00022858 0.00045717 7.169e+05 2024-05-10 16:04:55,151 INFO [main.py:798]
{rank 0/128} MD step = 480400 step time: 00:00:00.272040 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:05:10,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 50.018 -33689 5482.1 -39171 -39171 0.00022858 0.00020954 0.00034288 7.1704e+05 2024-05-10 16:05:41,653 INFO [main.py:798]
{rank 0/128} MD step = 480500 step time: 00:00:00.273984 Performance: 33.021 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:05:56,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 50.264 -33727 5509 -39236 -39236 0.00026668 0.00025716 0.0003524 7.1718e+05 2024-05-10 16:06:29,126 INFO [main.py:798]
{rank 0/128} MD step = 480600 step time: 00:00:00.267852 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:06:45,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 49.479 -33666 5423 -39089 -39089 0.00023811 0.00013334 0.00026668 7.1735e+05 2024-05-10 16:07:16,972 INFO [main.py:798]
{rank 0/128} MD step = 480700 step time: 00:00:00.309369 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:07:32,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 49.551 -33749 5430.8 -39180 -39180 0.00015239 9.5243e-05 0.00034288 7.1751e+05 2024-05-10 16:08:04,533 INFO [main.py:798]
{rank 0/128} MD step = 480800 step time: 00:00:00.326238 Performance: 33.023 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:08:19,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 50.1 -33662 5491.1 -39153 -39153 0.00038097 0.00015239 0.00043812 7.1768e+05 2024-05-10 16:08:50,387 INFO [main.py:798]
{rank 0/128} MD step = 480900 step time: 00:00:00.308172 Performance: 33.024 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:09:11,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 49.955 -33623 5475.1 -39098 -39098 0.00036193 0.00015239 0.00038097 7.1784e+05 2024-05-10 16:09:42,100 INFO [main.py:798]
{rank 0/128} MD step = 481000 step time: 00:00:00.301790 Performance: 33.024 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:09:57,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 49.876 -33706 5466.4 -39173 -39173 0.00025716 0.00030478 0.00032383 7.1799e+05 2024-05-10 16:10:26,848 INFO [main.py:798]
{rank 0/128} MD step = 481100 step time: 00:00:00.357635 Performance: 33.025 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:10:41,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 50.604 -33607 5546.3 -39153 -39153 0.00036193 0.00011429 0.00036193 7.1814e+05 2024-05-10 16:11:10,453 INFO [main.py:798]
{rank 0/128} MD step = 481200 step time: 00:00:00.346471 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:11:24,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 50.402 -33684 5524.2 -39208 -39208 0.00020954 0.00022858 0.00024763 7.1829e+05 2024-05-10 16:11:54,472 INFO [main.py:798]
{rank 0/128} MD step = 481300 step time: 00:00:00.264741 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:12:09,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 49.863 -33758 5465.1 -39223 -39223 0.00030478 0.00032383 0.00019049 7.1845e+05 2024-05-10 16:12:38,063 INFO [main.py:798]
{rank 0/128} MD step = 481400 step time: 00:00:00.266781 Performance: 33.028 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:12:54,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 50.383 -33692 5522 -39214 -39214 0.00026668 0.00027144 0.00039526 7.186e+05 2024-05-10 16:13:24,547 INFO [main.py:798]
{rank 0/128} MD step = 481500 step time: 00:00:00.274136 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:13:39,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 49.396 -33765 5413.9 -39179 -39179 0.00033335 0.00027621 0.00041907 7.1876e+05 2024-05-10 16:14:09,021 INFO [main.py:798]
{rank 0/128} MD step = 481600 step time: 00:00:00.274996 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 16:14:23,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 50.389 -33660 5522.7 -39183 -39183 0.00034288 0.00020954 0.00051431 7.1891e+05 2024-05-10 16:14:55,191 INFO [main.py:798]
{rank 0/128} MD step = 481700 step time: 00:00:00.266710 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 16:15:16,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 50.282 -33829 5511 -39340 -39340 0.00032383 0.0001762 0.00046669 7.1904e+05 2024-05-10 16:15:47,916 INFO [main.py:798]
{rank 0/128} MD step = 481800 step time: 00:00:00.297581 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 16:16:03,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 49.438 -33800 5418.4 -39218 -39218 0.00043812 0.00016191 0.00026668 7.1921e+05 2024-05-10 16:16:31,280 INFO [main.py:798]
{rank 0/128} MD step = 481900 step time: 00:00:00.282015 Performance: 33.032 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 16:16:42,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 50.43 -33687 5527.2 -39214 -39214 0.00020954 0.00017144 0.00047622 7.1936e+05 2024-05-10 16:17:16,697 INFO [main.py:798]
{rank 0/128} MD step = 482000 step time: 00:00:00.278321 Performance: 33.033 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 16:17:28,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 49.544 -33892 5430.1 -39322 -39322 0.00019049 0.00024763 0.00034288 7.195e+05 2024-05-10 16:17:56,933 INFO [main.py:798]
{rank 0/128} MD step = 482100 step time: 00:00:00.283628 Performance: 33.035 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 16:18:08,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 50.654 -33704 5551.7 -39256 -39256 0.00026668 0.00015239 0.00032383 7.1967e+05 2024-05-10 16:18:38,167 INFO [main.py:798]
{rank 0/128} MD step = 482200 step time: 00:00:00.337203 Performance: 33.036 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:18:51,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 50.245 -33835 5507 -39342 -39342 0.00022858 0.00026668 0.00032383 7.1981e+05 2024-05-10 16:19:18,576 INFO [main.py:798]
{rank 0/128} MD step = 482300 step time: 00:00:00.310453 Performance: 33.038 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:19:33,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 50.029 -33790 5483.3 -39273 -39273 0.00013334 0.00024763 0.00047622 7.1997e+05 2024-05-10 16:20:01,175 INFO [main.py:798]
{rank 0/128} MD step = 482400 step time: 00:00:00.262825 Performance: 33.039 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:20:16,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 50.281 -33752 5510.8 -39263 -39263 0.00030478 0.00023811 0.00036193 7.2011e+05 2024-05-10 16:20:45,934 INFO [main.py:798]
{rank 0/128} MD step = 482500 step time: 00:00:00.264003 Performance: 33.040 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:21:02,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 50.308 -33706 5513.8 -39220 -39220 0.00032383 9.5243e-05 0.00043812 7.2025e+05 2024-05-10 16:21:30,400 INFO [main.py:798]
{rank 0/128} MD step = 482600 step time: 00:00:00.271064 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:21:43,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 48.923 -33836 5362 -39198 -39198 0.00020954 0.00015239 0.00030478 7.2039e+05 2024-05-10 16:22:12,500 INFO [main.py:798]
{rank 0/128} MD step = 482700 step time: 00:00:00.259562 Performance: 33.042 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:22:27,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 50.05 -33788 5485.5 -39274 -39274 0.00021906 0.00015239 0.00034288 7.2053e+05 2024-05-10 16:22:58,019 INFO [main.py:798]
{rank 0/128} MD step = 482800 step time: 00:00:00.301201 Performance: 33.043 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:23:11,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 49.759 -33732 5453.6 -39186 -39186 0.00026668 0.00015239 0.00034288 7.207e+05 2024-05-10 16:23:39,335 INFO [main.py:798]
{rank 0/128} MD step = 482900 step time: 00:00:00.312528 Performance: 33.045 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:23:53,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 50.219 -33820 5504 -39324 -39324 0.00026668 0.00019763 0.0003143 7.2086e+05 2024-05-10 16:24:20,516 INFO [main.py:798]
{rank 0/128} MD step = 483000 step time: 00:00:00.300598 Performance: 33.046 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:24:40,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 49.657 -33769 5442.4 -39211 -39211 0.00020954 0.00030002 0.00050717 7.2102e+05 2024-05-10 16:25:07,045 INFO [main.py:798]
{rank 0/128} MD step = 483100 step time: 00:00:00.299734 Performance: 33.047 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 16:25:19,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 50.301 -33684 5513 -39197 -39197 0.00019049 0.00028573 0.00043812 7.2119e+05 2024-05-10 16:25:47,570 INFO [main.py:798]
{rank 0/128} MD step = 483200 step time: 00:00:00.253761 Performance: 33.048 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:26:04,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 49.915 -33729 5470.8 -39200 -39200 0.00011429 7.6195e-05 0.00023335 7.2134e+05 2024-05-10 16:26:34,033 INFO [main.py:798]
{rank 0/128} MD step = 483300 step time: 00:00:00.253625 Performance: 33.049 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:26:47,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 49.944 -33719 5473.9 -39193 -39193 0.00013334 0.00032383 0.00032383 7.2151e+05 2024-05-10 16:27:19,125 INFO [main.py:798]
{rank 0/128} MD step = 483400 step time: 00:00:00.265181 Performance: 33.050 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:27:34,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 48.984 -33930 5368.8 -39298 -39298 0.00030478 0.00022858 0.00027621 7.2163e+05 2024-05-10 16:28:02,009 INFO [main.py:798]
{rank 0/128} MD step = 483500 step time: 00:00:00.263709 Performance: 33.051 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:28:17,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 49.956 -33854 5475.2 -39329 -39329 0.00028573 0.00014287 0.00026668 7.2177e+05 2024-05-10 16:28:47,716 INFO [main.py:798]
{rank 0/128} MD step = 483600 step time: 00:00:00.263557 Performance: 33.052 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:29:04,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 50.338 -33658 5517.1 -39175 -39175 0.00038097 0.00026668 0.00030478 7.2193e+05 2024-05-10 16:29:34,006 INFO [main.py:798]
{rank 0/128} MD step = 483700 step time: 00:00:00.274078 Performance: 33.053 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:29:45,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 49.281 -33926 5401.3 -39327 -39327 0.00020954 0.00028573 0.00042383 7.2206e+05 2024-05-10 16:30:15,923 INFO [main.py:798]
{rank 0/128} MD step = 483800 step time: 00:00:00.280578 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:30:30,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 49.607 -33902 5437 -39339 -39339 0.00025716 0.00019049 0.00028573 7.2225e+05 2024-05-10 16:30:59,581 INFO [main.py:798]
{rank 0/128} MD step = 483900 step time: 00:00:00.278045 Performance: 33.055 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:31:15,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 49.576 -33758 5433.6 -39192 -39192 0.00026668 0.00017144 0.00041907 7.2244e+05 2024-05-10 16:31:45,813 INFO [main.py:798]
{rank 0/128} MD step = 484000 step time: 00:00:00.308445 Performance: 33.056 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:31:59,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 50.115 -33779 5492.7 -39272 -39272 0.00036193 0.00020954 0.00022858 7.226e+05 2024-05-10 16:32:30,903 INFO [main.py:798]
{rank 0/128} MD step = 484100 step time: 00:00:00.285860 Performance: 33.057 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:32:49,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 50.078 -33713 5488.6 -39202 -39202 0.00020001 0.00034288 0.00047622 7.2278e+05 2024-05-10 16:33:19,301 INFO [main.py:798]
{rank 0/128} MD step = 484200 step time: 00:00:00.320351 Performance: 33.058 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:33:36,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 49.588 -33809 5434.9 -39244 -39244 0.00018572 0.00034288 0.00020001 7.2292e+05 2024-05-10 16:34:03,693 INFO [main.py:798]
{rank 0/128} MD step = 484300 step time: 00:00:00.274216 Performance: 33.059 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:34:19,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 50.451 -33689 5529.5 -39219 -39219 0.00021906 0.00014287 0.00040955 7.2307e+05 2024-05-10 16:34:49,042 INFO [main.py:798]
{rank 0/128} MD step = 484400 step time: 00:00:00.289147 Performance: 33.060 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:35:02,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 50.302 -33628 5513.2 -39141 -39141 0.00034288 0.00015239 0.00047622 7.2323e+05 2024-05-10 16:35:30,744 INFO [main.py:798]
{rank 0/128} MD step = 484500 step time: 00:00:00.310696 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:35:41,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 49.952 -33886 5474.8 -39361 -39361 0.00015239 0.00026668 0.00041907 7.2333e+05 2024-05-10 16:36:12,400 INFO [main.py:798]
{rank 0/128} MD step = 484600 step time: 00:00:00.301098 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:36:26,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 49.696 -33788 5446.8 -39235 -39235 0.00026668 0.00023811 0.00026668 7.2348e+05 2024-05-10 16:36:53,291 INFO [main.py:798]
{rank 0/128} MD step = 484700 step time: 00:00:00.285538 Performance: 33.064 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:37:06,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 50.28 -33744 5510.7 -39255 -39255 0.00020001 0.00026668 0.00030478 7.2365e+05 2024-05-10 16:37:36,839 INFO [main.py:798]
{rank 0/128} MD step = 484800 step time: 00:00:00.272299 Performance: 33.065 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 16:37:53,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 50.13 -33722 5494.3 -39216 -39216 0.00014287 0.00026668 0.00041907 7.2383e+05 2024-05-10 16:38:20,857 INFO [main.py:798]
{rank 0/128} MD step = 484900 step time: 00:00:00.267486 Performance: 33.066 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:38:33,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 50.495 -33693 5534.3 -39227 -39227 0.00030478 0.00030478 0.00034288 7.2398e+05 2024-05-10 16:39:02,809 INFO [main.py:798]
{rank 0/128} MD step = 485000 step time: 00:00:00.255542 Performance: 33.067 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:39:21,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 49.752 -33775 5452.9 -39228 -39228 0.00017144 0.00018096 0.00026668 7.2412e+05 2024-05-10 16:39:51,049 INFO [main.py:798]
{rank 0/128} MD step = 485100 step time: 00:00:00.277428 Performance: 33.068 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:40:06,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 50.633 -33590 5549.5 -39140 -39140 0.00028573 0.00020954 0.00047622 7.2427e+05 2024-05-10 16:40:33,931 INFO [main.py:798]
{rank 0/128} MD step = 485200 step time: 00:00:00.265201 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:40:49,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 50.535 -33648 5538.7 -39187 -39187 0.00020954 0.00024763 0.00016668 7.2441e+05 2024-05-10 16:41:18,529 INFO [main.py:798]
{rank 0/128} MD step = 485300 step time: 00:00:00.272955 Performance: 33.070 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:41:32,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 49.962 -33677 5475.9 -39152 -39152 0.00019049 0.00015239 0.00031907 7.2455e+05 2024-05-10 16:42:01,670 INFO [main.py:798]
{rank 0/128} MD step = 485400 step time: 00:00:00.264515 Performance: 33.071 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:42:14,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 50.615 -33723 5547.5 -39271 -39271 0.00028573 0.00023811 0.00046669 7.2471e+05 2024-05-10 16:42:43,342 INFO [main.py:798]
{rank 0/128} MD step = 485500 step time: 00:00:00.329842 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:43:04,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 49.121 -33747 5383.7 -39130 -39130 0.00028573 0.00015239 0.00030478 7.2489e+05 2024-05-10 16:43:33,299 INFO [main.py:798]
{rank 0/128} MD step = 485600 step time: 00:00:00.287374 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:43:49,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 50.395 -33730 5523.4 -39253 -39253 0.00028573 0.00011429 0.00045717 7.2501e+05 2024-05-10 16:44:16,425 INFO [main.py:798]
{rank 0/128} MD step = 485700 step time: 00:00:00.270842 Performance: 33.074 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:44:29,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 50.015 -33760 5481.7 -39242 -39242 0.00030478 0.0001381 0.00034288 7.2517e+05 2024-05-10 16:44:57,527 INFO [main.py:798]
{rank 0/128} MD step = 485800 step time: 00:00:00.264734 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:45:10,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 49.596 -33781 5435.8 -39217 -39217 0.00030478 0.00026668 0.00026668 7.2532e+05 2024-05-10 16:45:38,588 INFO [main.py:798]
{rank 0/128} MD step = 485900 step time: 00:00:00.292861 Performance: 33.077 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:45:52,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 49.713 -33723 5448.7 -39172 -39172 0.00028573 0.00014287 0.00041907 7.2549e+05 2024-05-10 16:46:19,090 INFO [main.py:798]
{rank 0/128} MD step = 486000 step time: 00:00:00.416150 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:46:36,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 50.167 -33789 5498.4 -39288 -39288 0.00020954 0.00048574 0.00032383 7.2562e+05 2024-05-10 16:47:07,997 INFO [main.py:798]
{rank 0/128} MD step = 486100 step time: 00:00:00.359852 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:47:22,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 49.819 -33744 5460.3 -39204 -39204 0.00025954 0.00029525 0.00030478 7.2576e+05 2024-05-10 16:47:50,667 INFO [main.py:798]
{rank 0/128} MD step = 486200 step time: 00:00:00.287461 Performance: 33.080 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 16:48:04,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 49.599 -33802 5436.1 -39238 -39238 0.00025716 0.00022858 0.00027859 7.2591e+05 2024-05-10 16:48:31,542 INFO [main.py:798]
{rank 0/128} MD step = 486300 step time: 00:00:00.314774 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-10 16:48:44,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 49.963 -33773 5476 -39249 -39249 0.00027621 0.00017144 0.00022858 7.2606e+05 2024-05-10 16:49:12,854 INFO [main.py:798]
{rank 0/128} MD step = 486400 step time: 00:00:00.303273 Performance: 33.083 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:49:26,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 50.146 -33750 5496 -39246 -39246 0.00028573 0.00022858 0.00034288 7.2624e+05 2024-05-10 16:49:54,042 INFO [main.py:798]
{rank 0/128} MD step = 486500 step time: 00:00:00.255234 Performance: 33.085 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:50:11,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 50.302 -33752 5513.2 -39265 -39265 0.00015239 8.5719e-05 0.00022858 7.264e+05 2024-05-10 16:50:42,815 INFO [main.py:798]
{rank 0/128} MD step = 486600 step time: 00:00:00.285230 Performance: 33.085 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:50:56,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 49.603 -33750 5436.6 -39186 -39186 0.00020954 0.00020001 0.00027144 7.2658e+05 2024-05-10 16:51:24,996 INFO [main.py:798]
{rank 0/128} MD step = 486700 step time: 00:00:00.266677 Performance: 33.086 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:51:42,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 49.366 -33854 5410.5 -39264 -39264 0.00015239 0.00017144 0.00049527 7.2671e+05 2024-05-10 16:52:10,654 INFO [main.py:798]
{rank 0/128} MD step = 486800 step time: 00:00:00.283892 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:52:23,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 49.584 -33879 5434.5 -39314 -39314 0.00036193 0.00023811 0.00043812 7.2687e+05 2024-05-10 16:52:58,773 INFO [main.py:798]
{rank 0/128} MD step = 486900 step time: 00:00:00.298530 Performance: 33.088 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:53:12,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 49.813 -33760 5459.5 -39220 -39220 0.0002143 0.00018096 0.00033335 7.2702e+05 2024-05-10 16:53:41,435 INFO [main.py:798]
{rank 0/128} MD step = 487000 step time: 00:00:00.292102 Performance: 33.089 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:53:52,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 49.832 -33793 5461.7 -39254 -39254 0.00018096 0.00010477 0.00024763 7.2718e+05 2024-05-10 16:54:19,921 INFO [main.py:798]
{rank 0/128} MD step = 487100 step time: 00:00:00.301477 Performance: 33.091 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:54:31,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 50.222 -33681 5504.4 -39185 -39185 0.00022858 0.00011905 0.00026668 7.2734e+05 2024-05-10 16:54:59,669 INFO [main.py:798]
{rank 0/128} MD step = 487200 step time: 00:00:00.293915 Performance: 33.092 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:55:10,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 50.306 -33701 5513.6 -39215 -39215 0.00030478 0.00032383 0.0003143 7.2748e+05 2024-05-10 16:55:38,734 INFO [main.py:798]
{rank 0/128} MD step = 487300 step time: 00:00:00.259668 Performance: 33.094 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:55:53,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 50.288 -33696 5511.7 -39208 -39208 0.00022858 0.00024763 0.0003143 7.2764e+05 2024-05-10 16:56:22,133 INFO [main.py:798]
{rank 0/128} MD step = 487400 step time: 00:00:00.270435 Performance: 33.095 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:56:34,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 49.843 -33760 5462.8 -39222 -39222 0.00026668 0.00015239 0.00047622 7.2778e+05 2024-05-10 16:57:05,428 INFO [main.py:798]
{rank 0/128} MD step = 487500 step time: 00:00:00.275378 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:57:18,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 49.944 -33759 5473.9 -39233 -39233 0.00020001 0.00022858 0.00040002 7.2795e+05 2024-05-10 16:57:46,138 INFO [main.py:798]
{rank 0/128} MD step = 487600 step time: 00:00:00.276306 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:58:01,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 50.309 -33670 5514 -39184 -39184 0.00022858 0.00027621 0.00020477 7.2809e+05 2024-05-10 16:58:31,490 INFO [main.py:798]
{rank 0/128} MD step = 487700 step time: 00:00:00.315082 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 16:58:43,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 50.786 -33612 5566.2 -39178 -39178 0.00022858 0.00011429 0.00021668 7.2825e+05 2024-05-10 16:59:10,911 INFO [main.py:798]
{rank 0/128} MD step = 487800 step time: 00:00:00.300975 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 16:59:27,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 49.822 -33686 5460.5 -39146 -39146 0.00020954 0.00029525 0.0003524 7.2843e+05 2024-05-10 16:59:54,961 INFO [main.py:798]
{rank 0/128} MD step = 487900 step time: 00:00:00.323337 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:00:10,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 49.65 -33680 5441.7 -39122 -39122 0.00013334 7.6195e-05 0.00040478 7.2859e+05 2024-05-10 17:00:39,180 INFO [main.py:798]
{rank 0/128} MD step = 488000 step time: 00:00:00.297907 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:00:52,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 50.208 -33629 5502.8 -39132 -39132 0.00023811 0.00029525 0.00032383 7.2876e+05 2024-05-10 17:01:22,560 INFO [main.py:798]
{rank 0/128} MD step = 488100 step time: 00:00:00.267803 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:01:34,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 50.714 -33635 5558.3 -39194 -39194 0.00019049 0.00022858 0.00038097 7.2889e+05 2024-05-10 17:02:02,711 INFO [main.py:798]
{rank 0/128} MD step = 488200 step time: 00:00:00.293416 Performance: 33.105 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:02:15,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 49.889 -33752 5467.9 -39220 -39220 0.00040478 0.00010477 0.00032383 7.29e+05 2024-05-10 17:02:45,438 INFO [main.py:798]
{rank 0/128} MD step = 488300 step time: 00:00:00.285125 Performance: 33.106 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:03:00,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 50.073 -33672 5488 -39160 -39160 0.00030478 0.00021906 0.00047622 7.292e+05 2024-05-10 17:03:26,348 INFO [main.py:798]
{rank 0/128} MD step = 488400 step time: 00:00:00.253789 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:03:39,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 49.82 -33680 5460.3 -39140 -39140 0.00022858 0.0002524 0.00034288 7.2937e+05 2024-05-10 17:04:08,123 INFO [main.py:798]
{rank 0/128} MD step = 488500 step time: 00:00:00.264955 Performance: 33.109 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:04:27,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 49.87 -33632 5465.8 -39098 -39098 0.00030478 0.00017144 0.00028573 7.2953e+05 2024-05-10 17:04:54,361 INFO [main.py:798]
{rank 0/128} MD step = 488600 step time: 00:00:00.262362 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:05:07,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 50.052 -33685 5485.8 -39171 -39171 0.00027621 0.00023811 0.0003905 7.2967e+05 2024-05-10 17:05:35,797 INFO [main.py:798]
{rank 0/128} MD step = 488700 step time: 00:00:00.267941 Performance: 33.111 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:05:50,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 49.78 -33667 5455.9 -39123 -39123 0.00021906 0.00012382 0.00043812 7.2985e+05 2024-05-10 17:06:20,987 INFO [main.py:798]
{rank 0/128} MD step = 488800 step time: 00:00:00.261584 Performance: 33.112 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:06:36,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 50.675 -33565 5554.1 -39120 -39120 0.00030002 0.00026668 0.00045241 7.3001e+05 2024-05-10 17:07:06,290 INFO [main.py:798]
{rank 0/128} MD step = 488900 step time: 00:00:00.261233 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:07:24,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 49.947 -33601 5474.2 -39075 -39075 0.00022858 0.00023811 0.00040955 7.3018e+05 2024-05-10 17:07:54,038 INFO [main.py:798]
{rank 0/128} MD step = 489000 step time: 00:00:00.275812 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:08:06,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 50.394 -33614 5523.2 -39137 -39137 0.00022858 0.00013334 0.00026668 7.303e+05 2024-05-10 17:08:36,126 INFO [main.py:798]
{rank 0/128} MD step = 489100 step time: 00:00:00.290104 Performance: 33.115 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:08:52,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 49.004 -33800 5370.9 -39171 -39171 0.00025716 9.0481e-05 0.00040002 7.3047e+05 2024-05-10 17:09:19,595 INFO [main.py:798]
{rank 0/128} MD step = 489200 step time: 00:00:00.260376 Performance: 33.116 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 17:09:34,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 51.033 -33493 5593.3 -39086 -39086 0.00028573 0.00013334 0.00020954 7.3065e+05 2024-05-10 17:10:03,189 INFO [main.py:798]
{rank 0/128} MD step = 489300 step time: 00:00:00.282088 Performance: 33.117 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:10:18,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 49.845 -33652 5463.1 -39115 -39115 0.00017144 0.00017144 0.00045003 7.3079e+05 2024-05-10 17:10:47,010 INFO [main.py:798]
{rank 0/128} MD step = 489400 step time: 00:00:00.289748 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:11:01,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 50.322 -33624 5515.3 -39140 -39140 4.286e-05 0.00021906 0.00044764 7.3094e+05 2024-05-10 17:11:31,901 INFO [main.py:798]
{rank 0/128} MD step = 489500 step time: 00:00:00.270087 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:11:44,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 49.301 -33790 5403.4 -39193 -39193 0.00028573 0.00016668 0.00036193 7.3108e+05 2024-05-10 17:12:13,760 INFO [main.py:798]
{rank 0/128} MD step = 489600 step time: 00:00:00.260144 Performance: 33.121 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:12:30,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 50.151 -33769 5496.7 -39265 -39265 0.00030478 0.00024763 0.00041907 7.3124e+05 2024-05-10 17:13:01,895 INFO [main.py:798]
{rank 0/128} MD step = 489700 step time: 00:00:00.295476 Performance: 33.121 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:13:19,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 49.665 -33750 5443.4 -39194 -39194 0.00028573 0.00011429 0.00042383 7.3138e+05 2024-05-10 17:13:50,348 INFO [main.py:798]
{rank 0/128} MD step = 489800 step time: 00:00:00.318774 Performance: 33.122 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:14:02,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 49.707 -33679 5447.9 -39127 -39127 0.00023811 0.00015239 0.00033335 7.3157e+05 2024-05-10 17:14:32,231 INFO [main.py:798]
{rank 0/128} MD step = 489900 step time: 00:00:00.306447 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:14:53,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 50.804 -33660 5568.2 -39228 -39228 0.00019049 0.00025716 0.00036193 7.3174e+05 2024-05-10 17:15:20,873 INFO [main.py:798]
{rank 0/128} MD step = 490000 step time: 00:00:00.265486 Performance: 33.124 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:15:36,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 50.338 -33651 5517.1 -39168 -39168 0.00017144 0.0001381 0.00044764 7.3187e+05 2024-05-10 17:16:04,884 INFO [main.py:798]
{rank 0/128} MD step = 490100 step time: 00:00:00.276711 Performance: 33.125 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:16:17,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 50.979 -33649 5587.3 -39236 -39236 0.00029525 0.00016191 0.00038097 7.3203e+05 2024-05-10 17:16:46,213 INFO [main.py:798]
{rank 0/128} MD step = 490200 step time: 00:00:00.296134 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 17:16:58,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 50.497 -33662 5534.5 -39196 -39196 0.00013334 -0.00018096 0.00032383 7.3219e+05 2024-05-10 17:17:28,358 INFO [main.py:798]
{rank 0/128} MD step = 490300 step time: 00:00:00.298454 Performance: 33.127 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:17:42,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 49.966 -33661 5476.4 -39138 -39138 0.00040955 0.00022858 0.00045717 7.3235e+05 2024-05-10 17:18:11,222 INFO [main.py:798]
{rank 0/128} MD step = 490400 step time: 00:00:00.307760 Performance: 33.129 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:18:22,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 50.288 -33641 5511.7 -39153 -39153 0.0002524 0.00016191 0.00043812 7.3248e+05 2024-05-10 17:18:50,751 INFO [main.py:798]
{rank 0/128} MD step = 490500 step time: 00:00:00.255270 Performance: 33.130 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:19:16,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 50.672 -33669 5553.7 -39223 -39223 0.00013334 0.00018572 0.0003143 7.3264e+05 2024-05-10 17:19:45,595 INFO [main.py:798]
{rank 0/128} MD step = 490600 step time: 00:00:00.254255 Performance: 33.130 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:20:02,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 49.908 -33829 5470 -39299 -39299 0.00024763 0.00017144 0.00030478 7.3276e+05 2024-05-10 17:20:32,074 INFO [main.py:798]
{rank 0/128} MD step = 490700 step time: 00:00:00.314920 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:20:45,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 50.596 -33609 5545.4 -39154 -39154 0.00023811 0.00015239 0.00034288 7.3294e+05 2024-05-10 17:21:17,374 INFO [main.py:798]
{rank 0/128} MD step = 490800 step time: 00:00:00.293033 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:21:35,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 49.018 -33829 5372.4 -39201 -39201 0.00036193 0.00023811 0.00047622 7.3309e+05 2024-05-10 17:22:03,456 INFO [main.py:798]
{rank 0/128} MD step = 490900 step time: 00:00:00.282978 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:22:17,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 50.464 -33639 5530.9 -39170 -39170 0.00017144 0.00013334 0.00045717 7.3323e+05 2024-05-10 17:22:46,459 INFO [main.py:798]
{rank 0/128} MD step = 491000 step time: 00:00:00.291454 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 17:23:01,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 50.403 -33638 5524.2 -39162 -39162 0.00028573 0.00026668 0.00043812 7.334e+05 2024-05-10 17:23:29,999 INFO [main.py:798]
{rank 0/128} MD step = 491100 step time: 00:00:00.288193 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:23:48,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 50.144 -33693 5495.8 -39189 -39189 0.00025716 0.00022858 0.00046669 7.3356e+05 2024-05-10 17:24:18,664 INFO [main.py:798]
{rank 0/128} MD step = 491200 step time: 00:00:00.327678 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:24:32,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 49.453 -33809 5420.1 -39229 -39229 0.00014287 0.00015239 0.00036193 7.3369e+05 2024-05-10 17:25:01,518 INFO [main.py:798]
{rank 0/128} MD step = 491300 step time: 00:00:00.297929 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:25:14,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 50.215 -33735 5503.6 -39239 -39239 0.0001762 0.00038097 0.00049527 7.3385e+05 2024-05-10 17:25:42,749 INFO [main.py:798]
{rank 0/128} MD step = 491400 step time: 00:00:00.287351 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:25:55,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 50.096 -33690 5490.6 -39181 -39181 0.00024763 0.00030478 0.00038097 7.3404e+05 2024-05-10 17:26:22,803 INFO [main.py:798]
{rank 0/128} MD step = 491500 step time: 00:00:00.276063 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:26:39,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 50.147 -33542 5496.2 -39038 -39038 0.00020954 0.00010477 0.00032383 7.3421e+05 2024-05-10 17:27:08,758 INFO [main.py:798]
{rank 0/128} MD step = 491600 step time: 00:00:00.289638 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:27:20,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 50.281 -33571 5510.9 -39082 -39082 0.00016668 0.00013334 0.00036193 7.3437e+05 2024-05-10 17:27:49,312 INFO [main.py:798]
{rank 0/128} MD step = 491700 step time: 00:00:00.278783 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:28:07,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 49.945 -33736 5474.1 -39210 -39210 0.00034288 0.00018096 0.00034288 7.3453e+05 2024-05-10 17:28:36,003 INFO [main.py:798]
{rank 0/128} MD step = 491800 step time: 00:00:00.316265 Performance: 33.142 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:28:47,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 50.468 -33593 5531.3 -39125 -39125 0.00017144 -2.3811e-05 0.00015239 7.3468e+05 2024-05-10 17:29:16,245 INFO [main.py:798]
{rank 0/128} MD step = 491900 step time: 00:00:00.256860 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:29:37,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 49.797 -33603 5457.8 -39061 -39061 0.00024763 0.00013334 0.00021906 7.3484e+05 2024-05-10 17:30:06,700 INFO [main.py:798]
{rank 0/128} MD step = 492000 step time: 00:00:00.287327 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:30:22,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 50.053 -33668 5485.8 -39153 -39153 0.00026668 0.00019049 0.00037145 7.3497e+05 2024-05-10 17:30:50,650 INFO [main.py:798]
{rank 0/128} MD step = 492100 step time: 00:00:00.285684 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:31:06,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 49.518 -33693 5427.3 -39121 -39121 0.00019049 0.00024763 0.00047622 7.3512e+05 2024-05-10 17:31:34,371 INFO [main.py:798]
{rank 0/128} MD step = 492200 step time: 00:00:00.278135 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:32:03,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 49.796 -33706 5457.7 -39164 -39164 0.00019049 0.00011429 0.00028573 7.3524e+05 2024-05-10 17:32:33,868 INFO [main.py:798]
{rank 0/128} MD step = 492300 step time: 00:00:00.264153 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:32:49,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 48.945 -33763 5364.5 -39128 -39128 0.00028573 0.00018096 0.0003524 7.3539e+05 2024-05-10 17:33:18,525 INFO [main.py:798]
{rank 0/128} MD step = 492400 step time: 00:00:00.289091 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:33:32,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 50.19 -33642 5500.8 -39143 -39143 0.00024763 0.00015715 0.00047622 7.3553e+05 2024-05-10 17:34:05,619 INFO [main.py:798]
{rank 0/128} MD step = 492500 step time: 00:00:00.259246 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:34:23,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 50.075 -33711 5488.3 -39199 -39199 0.00040478 0.00028573 0.00038097 7.3566e+05 2024-05-10 17:34:51,674 INFO [main.py:798]
{rank 0/128} MD step = 492600 step time: 00:00:00.255920 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:35:05,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 49.55 -33639 5430.8 -39070 -39070 0.00038097 0.00018572 0.00027144 7.358e+05 2024-05-10 17:35:32,971 INFO [main.py:798]
{rank 0/128} MD step = 492700 step time: 00:00:00.254255 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:35:48,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 49.821 -33760 5460.5 -39220 -39220 0.00021906 0.00013334 0.00030478 7.3591e+05 2024-05-10 17:36:16,803 INFO [main.py:798]
{rank 0/128} MD step = 492800 step time: 00:00:00.263952 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:36:32,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 49.452 -33754 5420 -39174 -39174 0.00022858 0.00020954 0.0002143 7.3608e+05 2024-05-10 17:37:01,571 INFO [main.py:798]
{rank 0/128} MD step = 492900 step time: 00:00:00.267390 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 17:37:17,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 49.626 -33611 5439 -39050 -39050 0.00022858 0.00022858 0.00032383 7.3625e+05 2024-05-10 17:37:47,333 INFO [main.py:798]
{rank 0/128} MD step = 493000 step time: 00:00:00.277408 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:38:04,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 49.969 -33700 5476.6 -39177 -39177 0.00023811 0.00023811 0.00020001 7.3642e+05 2024-05-10 17:38:35,331 INFO [main.py:798]
{rank 0/128} MD step = 493100 step time: 00:00:00.285492 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:38:58,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 49.775 -33796 5455.4 -39251 -39251 0.00020001 7.6195e-05 0.00023811 7.3656e+05 2024-05-10 17:39:26,259 INFO [main.py:798]
{rank 0/128} MD step = 493200 step time: 00:00:00.283036 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:39:41,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 49.672 -33774 5444.2 -39218 -39218 0.00026668 0.00024763 0.00033335 7.3673e+05 2024-05-10 17:40:09,861 INFO [main.py:798]
{rank 0/128} MD step = 493300 step time: 00:00:00.274593 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:40:23,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 50.452 -33737 5529.6 -39267 -39267 0.00028573 0.00022858 0.00029049 7.3687e+05 2024-05-10 17:40:51,272 INFO [main.py:798]
{rank 0/128} MD step = 493400 step time: 00:00:00.260054 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:41:07,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 49.501 -33850 5425.4 -39276 -39276 0.00045717 0.00019049 0.0003143 7.37e+05 2024-05-10 17:41:36,246 INFO [main.py:798]
{rank 0/128} MD step = 493500 step time: 00:00:00.268434 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:41:53,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 49.999 -33760 5480 -39240 -39240 0.00028573 0 0.00020954 7.3716e+05 2024-05-10 17:42:26,298 INFO [main.py:798]
{rank 0/128} MD step = 493600 step time: 00:00:00.285855 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:42:41,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 50.133 -33696 5494.6 -39190 -39190 0.00017144 -1.9049e-05 0.00043812 7.3734e+05 2024-05-10 17:43:10,967 INFO [main.py:798]
{rank 0/128} MD step = 493700 step time: 00:00:00.268914 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:43:25,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 50.022 -33763 5482.5 -39246 -39246 0.00038097 0.00011429 0.00032383 7.3749e+05 2024-05-10 17:43:54,672 INFO [main.py:798]
{rank 0/128} MD step = 493800 step time: 00:00:00.278347 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:44:11,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 49.985 -33716 5478.5 -39195 -39195 0.00024763 3.8097e-05 0.00022858 7.3766e+05 2024-05-10 17:44:39,549 INFO [main.py:798]
{rank 0/128} MD step = 493900 step time: 00:00:00.264364 Performance: 33.159 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:44:55,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 50.246 -33587 5507 -39094 -39094 0.00028573 0.00018096 0.00030002 7.3783e+05 2024-05-10 17:45:24,192 INFO [main.py:798]
{rank 0/128} MD step = 494000 step time: 00:00:00.264753 Performance: 33.160 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:45:38,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 50.497 -33704 5534.5 -39239 -39239 0.00019049 -6.667e-05 0.0003524 7.3794e+05 2024-05-10 17:46:09,867 INFO [main.py:798]
{rank 0/128} MD step = 494100 step time: 00:00:00.296609 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:46:21,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 49.474 -33756 5422.4 -39178 -39178 0.00015239 0.00015239 0.00022858 7.3811e+05 2024-05-10 17:46:54,275 INFO [main.py:798]
{rank 0/128} MD step = 494200 step time: 00:00:00.294571 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:47:08,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 50.58 -33793 5543.7 -39337 -39337 0.00045717 0.00030478 0.00041907 7.3824e+05 2024-05-10 17:47:37,862 INFO [main.py:798]
{rank 0/128} MD step = 494300 step time: 00:00:00.302724 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:47:50,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 49.99 -33742 5479 -39221 -39221 0.00018572 0.00019049 0.00032383 7.3842e+05 2024-05-10 17:48:18,446 INFO [main.py:798]
{rank 0/128} MD step = 494400 step time: 00:00:00.268080 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:48:30,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 49.764 -33758 5454.2 -39212 -39212 0.00019049 0.00011429 0.00024763 7.3858e+05 2024-05-10 17:49:00,944 INFO [main.py:798]
{rank 0/128} MD step = 494500 step time: 00:00:00.267028 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:49:48,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 50.023 -33642 5482.6 -39125 -39125 0.00027621 0.00013334 0.00040955 7.3876e+05 2024-05-10 17:50:16,320 INFO [main.py:798]
{rank 0/128} MD step = 494600 step time: 00:00:00.328806 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:50:31,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 49.93 -33716 5472.4 -39188 -39188 0.00022858 0.00022858 0.00038097 7.389e+05 2024-05-10 17:51:00,966 INFO [main.py:798]
{rank 0/128} MD step = 494700 step time: 00:00:00.289401 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:51:16,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 50.044 -33783 5484.9 -39268 -39268 0.00017144 0.00022382 0.00034288 7.3904e+05 2024-05-10 17:51:43,138 INFO [main.py:798]
{rank 0/128} MD step = 494800 step time: 00:00:00.278353 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:51:57,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 49.881 -33737 5467 -39204 -39204 0.00030478 0.00011429 0.00050003 7.3923e+05 2024-05-10 17:52:28,216 INFO [main.py:798]
{rank 0/128} MD step = 494900 step time: 00:00:00.321204 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:52:47,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 49.939 -33687 5473.4 -39161 -39161 0.00015239 5.2384e-05 0.00040955 7.3938e+05 2024-05-10 17:53:15,169 INFO [main.py:798]
{rank 0/128} MD step = 495000 step time: 00:00:00.274392 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:53:29,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 49.149 -33795 5386.8 -39181 -39181 0.00026668 0.00023811 0.00017144 7.3955e+05 2024-05-10 17:53:58,202 INFO [main.py:798]
{rank 0/128} MD step = 495100 step time: 00:00:00.301719 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:54:06,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 50.424 -33771 5526.6 -39298 -39298 0.00024763 0.00024763 0.00038097 7.3969e+05 2024-05-10 17:54:38,919 INFO [main.py:798]
{rank 0/128} MD step = 495200 step time: 00:00:00.272553 Performance: 33.169 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 17:54:50,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 50.369 -33833 5520.5 -39354 -39354 0.00030478 4.7622e-06 0.00050003 7.3984e+05 2024-05-10 17:55:19,278 INFO [main.py:798]
{rank 0/128} MD step = 495300 step time: 00:00:00.282433 Performance: 33.171 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 17:55:34,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 50.893 -33616 5577.9 -39194 -39194 0.00028573 0.00020954 0.00045717 7.4002e+05 2024-05-10 17:56:02,028 INFO [main.py:798]
{rank 0/128} MD step = 495400 step time: 00:00:00.266460 Performance: 33.172 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 17:56:19,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 50.525 -33797 5537.6 -39334 -39334 0.00021906 0.00011429 0.00024763 7.4016e+05 2024-05-10 17:56:47,173 INFO [main.py:798]
{rank 0/128} MD step = 495500 step time: 00:00:00.276793 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 17:57:22,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 50.512 -33767 5536.2 -39303 -39303 0.00038097 0.00013334 0.00019049 7.4032e+05 2024-05-10 17:57:50,377 INFO [main.py:798]
{rank 0/128} MD step = 495600 step time: 00:00:00.278751 Performance: 33.171 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 17:58:33,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 49.111 -33821 5382.6 -39204 -39204 0.00011429 0.00010001 0.00047622 7.4045e+05 2024-05-10 17:59:02,036 INFO [main.py:798]
{rank 0/128} MD step = 495700 step time: 00:00:00.279338 Performance: 33.169 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 17:59:33,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 50.54 -33759 5539.3 -39298 -39298 0.00028573 0.00030478 0.00053336 7.4061e+05 2024-05-10 18:00:05,801 INFO [main.py:798]
{rank 0/128} MD step = 495800 step time: 00:00:00.300985 Performance: 33.167 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:01:07,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 49.498 -33774 5425.1 -39199 -39199 0.00038097 0.00014287 0.00038097 7.4076e+05 2024-05-10 18:01:36,456 INFO [main.py:798]
{rank 0/128} MD step = 495900 step time: 00:00:00.309674 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:02:00,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 50.313 -33686 5514.3 -39201 -39201 0.00032383 7.6195e-05 0.00043812 7.4091e+05 2024-05-10 18:02:42,735 INFO [main.py:798]
{rank 0/128} MD step = 496000 step time: 00:00:00.263595 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:03:30,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 49.605 -33830 5436.7 -39267 -39267 0.00016191 7.6195e-05 0.00026668 7.4105e+05 2024-05-10 18:03:57,336 INFO [main.py:798]
{rank 0/128} MD step = 496100 step time: 00:00:00.299276 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:04:23,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 49.333 -33882 5406.9 -39289 -39289 0.00030478 -3.8097e-05 0.00027621 7.4121e+05 2024-05-10 18:04:50,771 INFO [main.py:798]
{rank 0/128} MD step = 496200 step time: 00:00:00.259435 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:05:50,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 49.694 -33808 5446.5 -39254 -39254 0.00023335 0.00020954 0.00029525 7.4135e+05 2024-05-10 18:06:20,722 INFO [main.py:798]
{rank 0/128} MD step = 496300 step time: 00:00:00.262463 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 18:07:01,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 49.434 -33715 5418 -39133 -39133 0.00022858 0 0.00044764 7.415e+05 2024-05-10 18:07:28,932 INFO [main.py:798]
{rank 0/128} MD step = 496400 step time: 00:00:00.261847 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 18:09:03,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 49.935 -33757 5473 -39230 -39230 7.6195e-05 0.00021906 0.00021906 7.4164e+05 2024-05-10 18:09:36,348 INFO [main.py:798]
{rank 0/128} MD step = 496500 step time: 00:00:00.317150 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 18:10:53,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 50.182 -33729 5500.1 -39229 -39229 0.00015239 0 0.00038097 7.418e+05 2024-05-10 18:11:22,710 INFO [main.py:798]
{rank 0/128} MD step = 496600 step time: 00:00:00.274633 Performance: 33.134 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 18:12:35,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 50.758 -33669 5563.2 -39232 -39232 0.0003524 0.00017144 0.00028811 7.4193e+05 2024-05-10 18:13:03,805 INFO [main.py:798]
{rank 0/128} MD step = 496700 step time: 00:00:00.275605 Performance: 33.128 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 18:13:33,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 49.993 -33702 5479.3 -39181 -39181 0.00028573 0.00011429 0.00030478 7.4207e+05 2024-05-10 18:14:02,799 INFO [main.py:798]
{rank 0/128} MD step = 496800 step time: 00:00:00.284171 Performance: 33.127 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 18:14:27,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 49.405 -33876 5414.8 -39290 -39290 0.00026668 0.00011429 0.00020954 7.4222e+05 2024-05-10 18:14:58,218 INFO [main.py:798]
{rank 0/128} MD step = 496900 step time: 00:00:00.264922 Performance: 33.126 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 18:15:53,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 50.408 -33652 5524.8 -39177 -39177 0.00029525 -5.7146e-05 0.00022858 7.4238e+05 2024-05-10 18:16:20,397 INFO [main.py:798]
{rank 0/128} MD step = 497000 step time: 00:00:00.266004 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 18:17:16,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 50.43 -33769 5527.2 -39296 -39296 0.00030478 0.00019049 0.00045717 7.4251e+05 2024-05-10 18:17:45,426 INFO [main.py:798]
{rank 0/128} MD step = 497100 step time: 00:00:00.261289 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 18:18:38,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 50.713 -33661 5558.3 -39220 -39220 0.00034288 0.00015239 0.00036193 7.4266e+05 2024-05-10 18:19:12,288 INFO [main.py:798]
{rank 0/128} MD step = 497200 step time: 00:00:00.296936 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:19:40,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 50.31 -33654 5514 -39168 -39168 5.7146e-05 1.9049e-05 0.0003524 7.4284e+05 2024-05-10 18:20:08,216 INFO [main.py:798]
{rank 0/128} MD step = 497300 step time: 00:00:00.263993 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:20:30,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 49.847 -33824 5463.3 -39287 -39287 0.00027621 8.5719e-05 0.00044526 7.4296e+05 2024-05-10 18:21:01,217 INFO [main.py:798]
{rank 0/128} MD step = 497400 step time: 00:00:00.280530 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:21:30,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 49.737 -33672 5451.2 -39123 -39123 0.00017144 0.00018096 0.00024763 7.4316e+05 2024-05-10 18:21:58,841 INFO [main.py:798]
{rank 0/128} MD step = 497500 step time: 00:00:00.268615 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:22:20,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 49.649 -33787 5441.6 -39228 -39228 0.00034288 0.00021906 0.00041431 7.433e+05 2024-05-10 18:22:48,004 INFO [main.py:798]
{rank 0/128} MD step = 497600 step time: 00:00:00.285523 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:23:29,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 50.227 -33609 5505 -39114 -39114 0.00020954 0.00030478 0.00043812 7.4344e+05 2024-05-10 18:24:00,657 INFO [main.py:798]
{rank 0/128} MD step = 497700 step time: 00:00:00.265044 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:24:31,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 50.272 -33709 5509.9 -39219 -39219 0.00013334 0.00022858 0.00023811 7.4359e+05 2024-05-10 18:24:58,695 INFO [main.py:798]
{rank 0/128} MD step = 497800 step time: 00:00:00.257777 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 18:26:55,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 50.578 -33647 5543.4 -39190 -39190 0.00020954 0.00011429 0.00032383 7.4374e+05 2024-05-10 18:27:30,162 INFO [main.py:798]
{rank 0/128} MD step = 497900 step time: 00:00:00.278948 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:27:53,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 50.34 -33677 5517.4 -39194 -39194 0.00024763 0.00026668 0.0003905 7.4391e+05 2024-05-10 18:28:21,924 INFO [main.py:798]
{rank 0/128} MD step = 498000 step time: 00:00:00.320064 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:28:49,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 49.95 -33786 5474.5 -39260 -39260 0.00015239 0.00016191 0.00039526 7.4406e+05 2024-05-10 18:29:24,836 INFO [main.py:798]
{rank 0/128} MD step = 498100 step time: 00:00:00.275731 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:30:26,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 49.97 -33769 5476.8 -39246 -39246 0.00034288 2.8573e-05 0.00047622 7.4421e+05 2024-05-10 18:30:53,401 INFO [main.py:798]
{rank 0/128} MD step = 498200 step time: 00:00:00.322901 Performance: 33.091 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:31:27,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 49.326 -33736 5406.1 -39142 -39142 0.00019049 -7.6195e-05 0.00022858 7.4437e+05 2024-05-10 18:31:56,095 INFO [main.py:798]
{rank 0/128} MD step = 498300 step time: 00:00:00.270291 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:32:21,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 49.781 -33709 5456 -39165 -39165 0.00045717 0.00011429 0.00024763 7.4451e+05 2024-05-10 18:32:48,882 INFO [main.py:798]
{rank 0/128} MD step = 498400 step time: 00:00:00.258481 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 18:34:25,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 49.253 -33861 5398.1 -39260 -39260 0.00011429 7.6195e-05 0.00021906 7.4466e+05 2024-05-10 18:34:53,422 INFO [main.py:798]
{rank 0/128} MD step = 498500 step time: 00:00:00.276891 Performance: 33.081 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:35:42,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 49.814 -33670 5459.6 -39129 -39129 0.00024763 0.00013334 0.00037145 7.4481e+05 2024-05-10 18:36:10,501 INFO [main.py:798]
{rank 0/128} MD step = 498600 step time: 00:00:00.277614 Performance: 33.077 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:36:46,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 49.666 -33757 5443.4 -39200 -39200 0.00021906 0.00023811 0.00040955 7.4495e+05 2024-05-10 18:37:16,614 INFO [main.py:798]
{rank 0/128} MD step = 498700 step time: 00:00:00.292005 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:37:40,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 50.043 -33693 5484.8 -39178 -39178 0.00015239 5.7146e-05 0.00019525 7.4512e+05 2024-05-10 18:38:09,318 INFO [main.py:798]
{rank 0/128} MD step = 498800 step time: 00:00:00.300131 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:38:36,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 49.623 -33734 5438.7 -39172 -39172 0.00019049 0 0.00036193 7.453e+05 2024-05-10 18:39:08,460 INFO [main.py:798]
{rank 0/128} MD step = 498900 step time: 00:00:00.296598 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:39:44,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 49.975 -33664 5477.3 -39142 -39142 0.00022858 7.6195e-05 0.00032383 7.4546e+05 2024-05-10 18:40:18,251 INFO [main.py:798]
{rank 0/128} MD step = 499000 step time: 00:00:00.282552 Performance: 33.072 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:40:50,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 49.845 -33686 5463.1 -39149 -39149 0.00028573 3.8097e-05 0.00026668 7.4561e+05 2024-05-10 18:41:18,137 INFO [main.py:798]
{rank 0/128} MD step = 499100 step time: 00:00:00.268116 Performance: 33.072 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:42:24,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 50.116 -33744 5492.7 -39237 -39237 0.00030478 -0.00011429 0.00036669 7.4576e+05 2024-05-10 18:42:53,251 INFO [main.py:798]
{rank 0/128} MD step = 499200 step time: 00:00:00.279632 Performance: 33.066 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 18:44:56,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 49.037 -33880 5374.5 -39255 -39255 0.00023811 0 0.00047622 7.4588e+05 2024-05-10 18:45:26,157 INFO [main.py:798]
{rank 0/128} MD step = 499300 step time: 00:00:00.263193 Performance: 33.053 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 18:46:48,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 49.558 -33825 5431.6 -39256 -39256 0.00032383 -3.8097e-05 0.0003143 7.4603e+05 2024-05-10 18:47:19,265 INFO [main.py:798]
{rank 0/128} MD step = 499400 step time: 00:00:00.284692 Performance: 33.046 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 18:48:21,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 50.092 -33626 5490.1 -39116 -39116 0.00030478 0.00016191 0.00038097 7.462e+05 2024-05-10 18:48:51,115 INFO [main.py:798]
{rank 0/128} MD step = 499500 step time: 00:00:00.293278 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 18:49:34,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 50.863 -33625 5574.6 -39199 -39199 0.00021906 0.00019049 0.00038097 7.4637e+05 2024-05-10 18:50:04,470 INFO [main.py:798]
{rank 0/128} MD step = 499600 step time: 00:00:00.273374 Performance: 33.038 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 18:50:51,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 50.157 -33717 5497.3 -39215 -39215 0.00019049 0 0.00038097 7.4652e+05 2024-05-10 18:51:18,549 INFO [main.py:798]
{rank 0/128} MD step = 499700 step time: 00:00:00.289625 Performance: 33.035 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 18:51:46,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 50.574 -33659 5542.9 -39202 -39202 0.00034288 0.00022858 0.00038097 7.4668e+05 2024-05-10 18:52:26,845 INFO [main.py:798]
{rank 0/128} MD step = 499800 step time: 00:00:00.268566 Performance: 33.033 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 18:52:59,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 50.345 -33677 5517.9 -39195 -39195 0.00019049 0.00020954 0.00041907 7.4685e+05 2024-05-10 18:53:29,330 INFO [main.py:798]
{rank 0/128} MD step = 499900 step time: 00:00:00.258753 Performance: 33.032 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 18:53:56,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 50.601 -33780 5545.9 -39326 -39326 0.00022858 9.0481e-05 0.00034288 7.4699e+05 2024-05-10 18:54:23,681 INFO [main.py:798]
{rank 0/128} MD step = 500000 step time: 00:00:00.269307 Performance: 33.032 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 18:55:19,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 50.02 -33850 5482.3 -39333 -39333 0.00015239 0.00011429 0.00032383 7.4716e+05 2024-05-10 18:55:20,253 INFO [main.py:1449]
{rank 0/128} Elapsed time: 3 days 00:40:58.086257 Setup time: 00:00:33.568944 MD loop time: 3 days 00:40:24.517313